Molecule

None

AlkaPlorer ID: AK322663

Synonym: None

IUPAC Name: None

Structure

SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CCC(O)=NCCCC[C@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=N)O)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H](N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](C)N=C(O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(O)=NCC(O)=N[C@@H](CCCNC(=N)N)C(O)=NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O

InChI: InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238)94(12)191-152(247)114(58-63-127(174)222)194-131(226)82-185-151(246)113(61-66-134(230)231)198-155(250)117(71-89(3)4)202-156(251)119(75-102-54-56-105(221)57-55-102)205-162(257)124(85-216)208-164(259)126(87-218)209-166(261)139(92(9)10)213-161(256)123(78-136(234)235)206-163(258)125(86-217)210-169(264)142(99(17)220)215-160(255)121(74-101-46-35-32-36-47-101)207-168(263)141(98(16)219)211-132(227)83-186-150(245)112(60-65-133(228)229)197-145(240)96(14)190-147(242)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,223)(H,184,244)(H,185,246)(H,186,245)(H,187,243)(H,189,238)(H,190,242)(H,191,247)(H,192,262)(H,193,225)(H,194,226)(H,195,224)(H,196,239)(H,197,240)(H,198,250)(H,199,248)(H,200,260)(H,201,241)(H,202,251)(H,203,252)(H,204,249)(H,205,257)(H,206,258)(H,207,263)(H,208,259)(H,209,261)(H,210,264)(H,211,227)(H,212,253)(H,213,256)(H,214,254)(H,215,255)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,265,266)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1

InChIKey: YSDQQAXHVYUZIW-QCIJIYAXSA-N

Reference

PubChem CID: 175647779

CAS: 204656-20-2

NPASS: NPC478504

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Lycium chinense	Lycium	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 3751.261999999986

TPSA？: 1626.4299999999992

MolLogP？: 17.777910000000002

Number of H-Donors: 55

Number of H-Acceptors: 49

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.0085	nM	10.1021/acs.jmedchem.5b00726
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.0093	nM	10.1021/jm4017448
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.0657	nM	10.1016/j.bmc.2019.115070
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.39	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	0.95	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	1.8	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	17.0	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	20.0	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	EC50	34.0	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	94.0	%	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	96.0	%	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	99.0	%	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	117.0	%	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Emax	120.0	%	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	0.11	nM	10.1021/acs.jmedchem.5b00726
Homo sapiens	Glucagon-like peptide 1 receptor	IC50	4.78	nM	10.1021/acs.jmedchem.5b00726
Homo sapiens	Glucagon-like peptide 1 receptor	Ka	1.82	10^3(1/Ms)	10.1016/j.bmc.2022.116725
Homo sapiens	Glucagon-like peptide 1 receptor	Kd	6270.0	nM	10.1016/j.bmc.2022.116725
Homo sapiens	Glucagon-like peptide 1 receptor	Kdiss	1.14	10^-2/s	10.1016/j.bmc.2022.116725
Homo sapiens	Glucagon-like peptide 1 receptor	Ki	4.4	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Ki	6.3	nM	10.1021/acs.jmedchem.1c01856
Homo sapiens	Glucagon-like peptide 1 receptor	Ratio IC50	43.0	None	10.1021/acs.jmedchem.5b00726
Homo sapiens	Histone deacetylase 6	Inhibition	-0.77	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	15.41	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	101.89	%	10.6019/CHEMBL4808148
Homo sapiens	Homo sapiens	Activity	1.1	%	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	Activity	1.12	%	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	Activity	1.3	%	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	Activity	2.0	Kg	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	Activity	2.7	Kg	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	Activity	6.0	%	10.1016/j.bmcl.2013.05.022
Homo sapiens	Homo sapiens	T1/2	264.0	hr	10.1016/j.bmcl.2013.05.022
Homo sapiens	Serum albumin	Activity	99.0	%	10.1016/j.bmcl.2013.05.022
Homo sapiens	Serum albumin	PPB	91.3	%	10.1021/jm4017448
Macaca mulatta	Rhesus monkey	Activity	0.6	%	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	1.0	%	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	1.7	%	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	3.3	%	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	30.0	mg/dl	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	32.0	%	10.1021/acsmedchemlett.2c00217
Macaca mulatta	Rhesus monkey	Activity	nan	None	10.1021/acsmedchemlett.2c00217
Mus musculus	MIN6	Activity	19.1	%	10.1021/acs.jnatprod.5b01087
Mus musculus	Mus musculus	Activity	8.0	%	None
Mus musculus	Mus musculus	Activity	19.0	%	None
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.bmc.2019.115070
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.ejmech.2022.114214
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acs.jmedchem.5b00726
Mus musculus	Mus musculus	Activity	nan	None	10.1021/acsmedchemlett.1c00174
Mus musculus	Mus musculus	Activity	nan	None	10.1021/jm4017448
Mus musculus	Mus musculus	Inhibition	9.8	%	10.1016/j.ejmech.2022.114214
Mus musculus	Mus musculus	Inhibition	72.6	%	10.1021/acsmedchemlett.1c00174
Mus musculus	Mus musculus	TIME	13.1	hr	10.1016/j.bmc.2019.115070
Mus musculus	Mus musculus	TIME	19.0	hr	10.1021/jm4017448
Rattus norvegicus	Plasma	T1/2	17.1	hr	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Activity	8.3	mM	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Activity	93.9	%	None
Rattus norvegicus	Rattus norvegicus	Activity	411.0	pmol/L	10.1016/j.bmc.2019.115070
Rattus norvegicus	Rattus norvegicus	Activity	425.34	pM	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Activity	992.08	pM	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Activity	nan	None	10.1016/j.bmc.2019.115070
Rattus norvegicus	Rattus norvegicus	Activity	nan	None	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	AUC	18073.59	ng.hr.mL-1	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Cmax	240.43	nM	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	MRT	18.34	hr	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	T1/2	12.54	hr	10.1021/jm4017448
Rattus norvegicus	Rattus norvegicus	Tmax	1.51	hr	10.1021/jm4017448
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	3.852	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	0.0	%	10.6019/CHEMBL4495565
Sus scrofa	Sus scrofa	CL	0.06333	mL.min-1.kg-1	10.1021/acs.jmedchem.5b00726
Sus scrofa	Sus scrofa	F	66.0	%	10.1021/acs.jmedchem.5b00726
Sus scrofa	Sus scrofa	MRT	23.0	hr	10.1021/acs.jmedchem.5b00726
Sus scrofa	Sus scrofa	T1/2	12.4	hr	10.1021/acs.jmedchem.5b00726
Sus scrofa	Sus scrofa	Tmax	7.0	hr	10.1021/acs.jmedchem.5b00726
Sus scrofa	Sus scrofa	Vd	0.0674	L.kg-1	10.1021/acs.jmedchem.5b00726
None	ADMET	Activity	-11.6	%	None
None	ADMET	Activity	-8.6	%	None
None	ADMET	Activity	-7.9	%	None
None	ADMET	Activity	13.0	%	None
None	ADMET	Activity	17.4	%	None
None	ADMET	AUC/dose	111.0	hr.Kg/L	None
None	ADMET	AUC/dose	114.0	hr.Kg/L	None
None	ADMET	AUC/dose	129.0	hr.Kg/L	None
None	ADMET	AUC/dose	136.0	hr.Kg/L	None
None	ADMET	Cmax/dose	3.4	kg/L	None
None	ADMET	Cmax/dose	3.7	kg/L	None
None	ADMET	Cmax/dose	3.9	kg/L	None
None	ADMET	T1/2	13.93	hr	10.1016/j.bmc.2019.115070
None	ADMET	T1/2	19.0	hr	None
None	ADMET	T1/2	20.0	hr	None
None	ADMET	T1/2	21.0	hr	None
None	ADMET	T1/2	25.0	hr	None