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name Structure Reference Source Properties Activities Metabolism

21-{3-[(diaminomethylidene)amino]propyl}-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-(5-oxopyrrolidine-2-amido)-8,15-bis(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonaazapentacyclo[16.14.2.1³,?.1²?,³².0?,³³]hexatriaconta-1(33),3(36),4,6,29(35),30-hexaene-27-carboxylic acid

AlkaPlorer ID: AK008278

Synonym: None

IUPAC Name: (8R,9S,12S,15S,18S,21S,27S)-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carboxylic acid

Structure

SMILES: CC(C)C[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCC(O)=N2)[C@H](C(C)C)C2=CC=C3C4=C(NC3=C2)N2C=NC(=C2)C[C@@H](C(=O)O)N=C(O)CN=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](C4)N=C(O)[C@H](C(C)C)N=C1O

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InChI: InChI=1S/C47H66N14O10/c1-21(2)14-31-43(67)59-37(23(5)6)44(68)58-32-17-27-26-10-9-24(36(22(3)4)38(45(69)57-31)60-41(65)29-11-12-34(62)53-29)15-30(26)55-39(27)61-19-25(52-20-61)16-33(46(70)71)54-35(63)18-51-40(64)28(56-42(32)66)8-7-13-50-47(48)49/h9-10,15,19-23,28-29,31-33,36-38,55H,7-8,11-14,16-18H2,1-6H3,(H,51,64)(H,53,62)(H,54,63)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,65)(H,70,71)(H4,48,49,50)/t28-,29-,31-,32-,33-,36+,37-,38-/m0/s1

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InChIKey: UCSHFBQCLZMAJY-QFMFBHDYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Celosia argentea Celosia Amaranthaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 987.1329999999996

TPSA？: 393.53

MolLogP？: 5.281370000000008

Number of H-Donors: 13

Number of H-Acceptors: 12

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 Activity 6.14 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 11.4 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 20.0 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 20.62 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 21.92 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 36.35 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 40.22 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity 60.84 % 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Activity nan None 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 IC50 3200.0 nM 10.1021/acs.jnatprod.1c01215
Homo sapiens A549 Inhibition nan % 10.1021/acs.jnatprod.1c01215
Homo sapiens HCT-116 IC50 9900.0 nM 10.1021/acs.jnatprod.1c01215
Homo sapiens MCF7 IC50 10000.0 nM 10.1021/acs.jnatprod.1c01215
Homo sapiens MCF7 Inhibition nan % 10.1021/acs.jnatprod.1c01215
Homo sapiens NCI-H1299 IC50 8300.0 nM 10.1021/acs.jnatprod.1c01215
Homo sapiens U-251 IC50 5200.0 nM 10.1021/acs.jnatprod.1c01215
Homo sapiens U-87 MG IC50 9600.0 nM 10.1021/acs.jnatprod.1c01215

Metabolism Information