Navigation

name Structure Reference Source Properties Activities Metabolism

37-[(E)-{2-[(E)-(2-amino-1-hydroxypropylidene)amino]-1-hydroxyethylidene}amino]-19,34-bis(4-aminobutyl)-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-31-[(C-hydroxycarbonimidoyl)methyl]-10,16-bis(1-hydroxyethyl)-7-(hydroxymethyl)-22-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecaazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid

AlkaPlorer ID: AK125204

Synonym: None

IUPAC Name: (4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-37-[[2-[[(2S)-2-amino-1-hydroxypropylidene]amino]-1-hydroxyethylidene]amino]-13,25,28-tribenzyl-6,9,12,15,18,21,24,27,30,33,36-undecahydroxy-10,16-bis[(1R)-1-hydroxyethyl]-31-(2-hydroxy-2-iminoethyl)-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriaconta-5,8,11,14,17,20,23,26,29,32,35-undecaene-4-carboxylic acid

Structure

SMILES: C[C@H](N)C(O)=NCC(O)=N[C@H]1CSSC[C@@H](C(=O)O)N=C(O)[C@H](CO)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCCCN)N=C1O

copy

InChI: InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42+,43+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

copy

InChIKey: NHXLMOGPVYXJNR-ATOGVRKGSA-N

copy

Reference

Marine natural products

PubChem CID: 101826531

NPASS: NPC323927

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 1637.9090000000008

TPSA？: 659.5900000000003

MolLogP？: 7.060270000000024

Number of H-Donors: 23

Number of H-Acceptors: 23

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Adenosine A1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 7450.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-B AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens GABA-B receptor 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 8323.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 12000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -11.83 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 15.16 % 10.6019/CHEMBL4808148
Homo sapiens Melanocortin receptor 3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M4 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M5 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neurokinin 2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 2700.0 nM 10.1038/s41467-023-40064-9
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/j.febslet.2004.07.084
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 7 (5-HT7) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Somatostatin receptor IC50 0.83 nM 10.1021/jm050524f
Homo sapiens Somatostatin receptor 1 IC50 0.14 nM 10.1016/j.bmc.2013.03.016
Homo sapiens Somatostatin receptor 1 IC50 1.6 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 1 IC50 1.9 nM 10.1016/j.ejmech.2013.12.003
Homo sapiens Somatostatin receptor 1 IC50 1.9 nM 10.1021/jm049519m
Homo sapiens Somatostatin receptor 1 Inhibition nan % 10.1016/j.bmc.2018.06.032
Homo sapiens Somatostatin receptor 1 Ki 0.29 nM 10.1021/jm0108449
Homo sapiens Somatostatin receptor 1 Ki 0.36 nM 10.1016/s0960-894x(01)00107-x
Homo sapiens Somatostatin receptor 1 Ki 0.38 nM 10.1021/jm020424z
Homo sapiens Somatostatin receptor 1 Ki 0.43 nM 10.1016/j.bmcl.2013.11.065
Homo sapiens Somatostatin receptor 1 Ki 0.631 nM 10.1021/jm021093t
Homo sapiens Somatostatin receptor 1 Ki 2.3 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 1 pKD 9.08 None 10.1021/jm010816q
Homo sapiens Somatostatin receptor 2 EC50 0.1 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 2 IC50 0.4 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 2 IC50 0.67 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 2 IC50 0.7 nM 10.1016/j.ejmech.2013.12.003
Homo sapiens Somatostatin receptor 2 IC50 0.7 nM 10.1021/jm049519m
Homo sapiens Somatostatin receptor 2 Inhibition nan % 10.1016/j.bmc.2018.06.032
Homo sapiens Somatostatin receptor 2 Ki 0.0016 nM 10.1016/j.bmcl.2013.11.065
Homo sapiens Somatostatin receptor 2 Ki 0.035 nM 10.1021/jm0108449
Homo sapiens Somatostatin receptor 2 Ki 0.04 nM 10.1021/jm020424z
Homo sapiens Somatostatin receptor 2 Ki 0.049 nM 10.1016/s0960-894x(01)00107-x
Homo sapiens Somatostatin receptor 2 Ki 0.083 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 2 Ki 0.1995 nM 10.1021/jm021093t
Homo sapiens Somatostatin receptor 2 Ki 0.2 nM 10.1021/jm980118e
Homo sapiens Somatostatin receptor 2 Ki 0.23 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 2 pKD 10.06 None 10.1021/jm010816q
Homo sapiens Somatostatin receptor 3 Activity nan None 10.1021/jm200307v
Homo sapiens Somatostatin receptor 3 EC50 0.78 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 3 IC50 0.4 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 3 IC50 3.1 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 3 IC50 3.3 nM 10.1016/j.ejmech.2013.12.003
Homo sapiens Somatostatin receptor 3 IC50 3.3 nM 10.1021/jm049519m
Homo sapiens Somatostatin receptor 3 Inhibition nan % 10.1016/j.bmc.2018.06.032
Homo sapiens Somatostatin receptor 3 Ki 0.1 nM 10.1021/jm0108449
Homo sapiens Somatostatin receptor 3 Ki 0.14 nM 10.1016/s0960-894x(01)00107-x
Homo sapiens Somatostatin receptor 3 Ki 0.2512 nM 10.1021/jm021093t
Homo sapiens Somatostatin receptor 3 Ki 0.53 nM 10.1016/j.bmcl.2013.11.065
Homo sapiens Somatostatin receptor 3 Ki 0.66 nM 10.1021/jm020424z
Homo sapiens Somatostatin receptor 3 Ki 1.17 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 3 pKD 9.67 None 10.1021/jm010816q
Homo sapiens Somatostatin receptor 4 IC50 0.08 nM 10.1021/jm960850i
Homo sapiens Somatostatin receptor 4 IC50 1.6 nM 10.1016/j.ejmech.2013.12.003
Homo sapiens Somatostatin receptor 4 IC50 1.6 nM 10.1021/jm049519m
Homo sapiens Somatostatin receptor 4 IC50 1.7 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 4 IC50 1.77 nM 10.1016/j.ejmech.2018.11.030
Homo sapiens Somatostatin receptor 4 Inhibition nan % 10.1016/j.bmc.2018.06.032
Homo sapiens Somatostatin receptor 4 Ki 0.59 nM 10.1016/s0960-894x(01)00107-x
Homo sapiens Somatostatin receptor 4 Ki 0.63 nM 10.1021/jm0108449
Homo sapiens Somatostatin receptor 4 Ki 0.74 nM 10.1016/j.bmcl.2013.11.065
Homo sapiens Somatostatin receptor 4 Ki 1.259 nM 10.1021/jm021093t
Homo sapiens Somatostatin receptor 4 Ki 1.4 nM 10.1021/jm980118e
Homo sapiens Somatostatin receptor 4 Ki 1.7 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 4 Ki 1.76 nM 10.1021/jm020424z
Homo sapiens Somatostatin receptor 4 Ki 2.0 nM 10.1039/C4MD00074A
Homo sapiens Somatostatin receptor 4 pKD 8.39 None 10.1021/jm010816q
Homo sapiens Somatostatin receptor 5 EC50 0.065 nM 10.1016/s0960-894x(01)00051-8
Homo sapiens Somatostatin receptor 5 EC50 0.19 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 5 IC50 0.2 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 5 IC50 0.88 nM 10.1016/j.ejmech.2018.11.030
Homo sapiens Somatostatin receptor 5 IC50 4.2 nM 10.1016/j.ejmech.2013.12.003
Homo sapiens Somatostatin receptor 5 IC50 4.2 nM 10.1021/jm200307v
Homo sapiens Somatostatin receptor 5 IC50 10.0 nM 10.1021/jm049519m
Homo sapiens Somatostatin receptor 5 Inhibition nan % 10.1016/j.bmc.2018.06.032
Homo sapiens Somatostatin receptor 5 Ki 0.12 nM 10.1021/jm0108449
Homo sapiens Somatostatin receptor 5 Ki 0.14 nM 10.1016/s0960-894x(01)00107-x
Homo sapiens Somatostatin receptor 5 Ki 0.15 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 5 Ki 0.23 nM 10.1016/j.bmcl.2013.11.065
Homo sapiens Somatostatin receptor 5 Ki 0.26 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 5 Ki 0.3981 nM 10.1021/jm021093t
Homo sapiens Somatostatin receptor 5 Ki 0.44 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 5 Ki 0.71 nM 10.1016/j.bmcl.2005.05.061
Homo sapiens Somatostatin receptor 5 Ki 1.4 nM 10.1021/jm050376t
Homo sapiens Somatostatin receptor 5 Ki 2.0 nM 10.1039/C4MD00074A
Homo sapiens Somatostatin receptor 5 Ki 2.32 nM 10.1021/jm020424z
Homo sapiens Somatostatin receptor 5 Ki 120.0 nM 10.1016/s0960-894x(01)00051-8
Homo sapiens Somatostatin receptor 5 pKD 9.01 None 10.1021/jm010816q
Homo sapiens Thromboxane A2 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Type-1 angiotensin II receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Mus musculus Somatostatin receptor IC50 0.074 nM 10.1016/j.bmc.2016.03.006
Mus musculus Somatostatin receptor IC50 1300.0 nM 10.1016/S0960-894X(01)80435-2
Mus musculus Somatostatin receptor 2 IC50 0.28 nM 10.1021/jm960850i
Mus musculus Somatostatin receptor 3 IC50 0.08 nM 10.1021/jm960850i
Rattus norvegicus Delta opioid receptor IC50 2000.0 nM 10.1021/jm00161a037
Rattus norvegicus Mu opioid receptor IC50 6.0 nM 10.1021/jm00161a037
Rattus norvegicus Rattus norvegicus IC50 0.1 nM 10.1021/jm050376t
Rattus norvegicus Rattus norvegicus IC50 0.2 nM 10.1021/jm050376t
Rattus norvegicus Rattus norvegicus IC50 0.52 nM 10.1021/jm960850i
Rattus norvegicus Rattus norvegicus Inhibition 30.0 % 10.1021/jm050376t
Rattus norvegicus Rattus norvegicus Inhibition 66.0 % 10.1021/jm050376t
Rattus norvegicus Rattus norvegicus Relative potency 1.0 None 10.1021/jm030484k
Rattus norvegicus Rattus norvegicus Relative potency 100.0 None 10.1021/jm049519m
Rattus norvegicus Somatostatin receptor IC50 0.2 nM 10.1016/0960-894X(96)00289-2
Rattus norvegicus Somatostatin receptor IC50 0.43 nM 10.1016/0960-894X(96)00003-0
Rattus norvegicus Somatostatin receptor 5 IC50 0.86 nM 10.1021/jm960850i
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.979 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 20.81 % 10.21203/rs.3.rs-23951/v1
None ADMET T1/2 0.03333 hr 10.1016/j.bmcl.2013.11.065
None ADMET T1/2 0.05 hr 10.1021/acs.jmedchem.2c00094
None ADMET T1/2 13.0 hr 10.1021/acs.jmedchem.2c00094
None No relevant target Rf 0.43 None 10.1021/jm00230a006
None Unchecked IC50 0.074 nM 10.1016/j.bmc.2016.11.014
None Unchecked IC50 0.12 nM 10.1021/jm701575k
None Unchecked IC50 0.21 nM 10.1021/jm8007618
None Unchecked IC50 0.33 nM 10.1016/j.ejmech.2013.01.044
None Unchecked Ki 0.13 nM 10.1021/jm8007618
None Unchecked Ki 0.2 nM 10.1016/j.ejmech.2013.01.044
None Unchecked Ratio 0.0003 None 10.1021/jm00161a037
None Unchecked Ratio 0.33 None 10.1021/jm960850i

Metabolism Information