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Ergocornine; 8-Epimer

AlkaPlorer ID: AK297661

Synonym: Ergocorninine

IUPAC Name: N-[2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Structure

SMILES: CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4C5=C6C(=CNC6=CC=C5)CC4N(C)C3)(C(C)C)C(=O)N12

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InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)

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InChIKey: UJYGDMFEEDNVBF-UHFFFAOYSA-N

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Reference

PubChem CID: 3067

CAS: 564-36-3

COCONUT: CNP0303538.3

Properties Information

Molecule Weight: 561.6830000000002

TPSA？: 118.21

MolLogP？: 2.0402

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 17906.06 nM None
Homo sapiens A549 GI50 20749.14 nM None
Homo sapiens ACHN GI50 18879.91 nM None
Homo sapiens BT-549 GI50 25409.73 nM None
Homo sapiens CAKI-1 GI50 16672.47 nM None
Homo sapiens CCRF-CEM GI50 24660.39 nM None
Homo sapiens COLO 205 GI50 20653.8 nM None
Homo sapiens DU-145 GI50 35399.73 nM None
Homo sapiens EKVX GI50 19498.45 nM None
Homo sapiens HCC 2998 GI50 19678.86 nM None
Homo sapiens HCT-116 GI50 17947.34 nM None
Homo sapiens HCT-15 GI50 20464.45 nM None
Homo sapiens HL-60 GI50 27039.58 nM None
Homo sapiens HOP-62 GI50 23442.29 nM None
Homo sapiens HOP-92 GI50 14157.94 nM None
Homo sapiens Hs-578T GI50 22542.39 nM None
Homo sapiens HT-29 GI50 17988.71 nM None
Homo sapiens IGROV-1 GI50 14893.61 nM None
Homo sapiens KM12 GI50 20701.41 nM None
Homo sapiens LOX IMVI GI50 18071.74 nM None
Homo sapiens M14 GI50 23823.19 nM None
Homo sapiens MCF7 GI50 35809.64 nM None
Homo sapiens MDA-MB-231 GI50 15885.47 nM None
Homo sapiens MDA-MB-435 GI50 29241.52 nM None
Homo sapiens MDA-N GI50 25003.45 nM None
Homo sapiens MOLT-4 GI50 16982.44 nM None
Homo sapiens NCI/ADR-RES GI50 21134.89 nM None
Homo sapiens NCI-H23 GI50 26915.35 nM None
Homo sapiens NCI-H322M GI50 27861.21 nM None
Homo sapiens NCI-H460 GI50 19010.78 nM None
Homo sapiens NCI-H522 GI50 21037.78 nM None
Homo sapiens OVCAR-3 GI50 17906.06 nM None
Homo sapiens OVCAR-4 GI50 18323.14 nM None
Homo sapiens OVCAR-5 GI50 13243.42 nM None
Homo sapiens OVCAR-8 GI50 19230.92 nM None
Homo sapiens PC-3 GI50 21086.28 nM None
Homo sapiens RPMI-8226 GI50 16218.1 nM None
Homo sapiens SF-268 GI50 41114.97 nM None
Homo sapiens SF-295 GI50 28183.83 nM None
Homo sapiens SF-539 GI50 19815.27 nM None
Homo sapiens SK-MEL-2 GI50 17741.89 nM None
Homo sapiens SK-MEL-28 GI50 25468.3 nM None
Homo sapiens SK-MEL-5 GI50 20558.91 nM None
Homo sapiens SN12C GI50 35399.73 nM None
Homo sapiens SNB-19 GI50 44360.86 nM None
Homo sapiens SNB-75 GI50 15275.66 nM None
Homo sapiens SR GI50 32433.96 nM None
Homo sapiens SW-620 GI50 30060.76 nM None
Homo sapiens T47D GI50 47643.1 nM None
Homo sapiens TK-10 GI50 21827.3 nM None
Homo sapiens U-251 GI50 26424.09 nM None
Homo sapiens UACC-257 GI50 28707.81 nM None
Homo sapiens UACC-62 GI50 18113.4 nM None
Homo sapiens UO-31 GI50 13489.63 nM None
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402

Metabolism Information