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viridicatumtoxin

AlkaPlorer ID: AK087618

Synonym: 'NSC 159628', 'viridicatumtoxin A', 'SC 28762', 'viridicatumtoxin'

IUPAC Name: (3'S,4'S,6S,9'S)-3',4',8',9',12',14'-hexahydroxy-16'-methoxy-1,5,5-trimethyl-6',10'-dioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

Structure

SMILES: COC1=CC(O)=C2C(O)=C3C(=O)[C@]4(O)C(=O)C(C(=N)O)=C(O)C[C@]4(O)[C@@H](O)C3=C3C[C@]4(C(C)=CCCC4(C)C)C1=C32

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InChI: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1

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InChIKey: SUWQGLGDFGHZNH-WBWZXODPSA-N

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Properties Information

Molecule Weight: 565.5750000000003

TPSA？: 208.83

MolLogP？: 2.831870000000001

Number of H-Donors: 8

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 247.17 nM None
Homo sapiens A498 GI50 163.31 nM None
Homo sapiens A549 GI50 49.89 nM None
Homo sapiens ACHN GI50 209.41 nM None
Homo sapiens BT-549 GI50 318.42 nM None
Homo sapiens CAKI-1 GI50 293.76 nM None
Homo sapiens CCRF-CEM GI50 32.58 nM None
Homo sapiens COLO 205 GI50 107.65 nM None
Homo sapiens DU-145 GI50 358.92 nM None
Homo sapiens EKVX GI50 180.3 nM None
Homo sapiens HCT-116 GI50 209.41 nM None
Homo sapiens HCT-15 GI50 163.68 nM None
Homo sapiens HL-60 GI50 164.44 nM None
Homo sapiens HOP-62 GI50 159.59 nM None
Homo sapiens HOP-92 GI50 362.24 nM None
Homo sapiens Hs-578T GI50 146.55 nM None
Homo sapiens HT-29 GI50 61.52 nM None
Homo sapiens IGROV-1 GI50 642.69 nM None
Homo sapiens K562 GI50 122.74 nM None
Homo sapiens KM12 GI50 345.94 nM None
Homo sapiens LOX IMVI GI50 304.79 nM None
Homo sapiens M14 GI50 126.47 nM None
Homo sapiens Malme-3M GI50 158.49 nM None
Homo sapiens MCF7 GI50 164.44 nM None
Homo sapiens MDA-MB-231 GI50 259.42 nM None
Homo sapiens MDA-MB-435 GI50 66.68 nM None
Homo sapiens MDA-N GI50 333.43 nM None
Homo sapiens MOLT-4 GI50 332.66 nM None
Homo sapiens NCI/ADR-RES GI50 345.14 nM None
Homo sapiens NCI-H226 GI50 238.78 nM None
Homo sapiens NCI-H23 GI50 164.44 nM None
Homo sapiens NCI-H322M GI50 443.61 nM None
Homo sapiens NCI-H460 GI50 43.55 nM None
Homo sapiens NCI-H522 GI50 70.96 nM None
Homo sapiens OVCAR-3 GI50 227.51 nM None
Homo sapiens OVCAR-4 GI50 244.91 nM None
Homo sapiens OVCAR-5 GI50 323.59 nM None
Homo sapiens OVCAR-8 GI50 112.72 nM None
Homo sapiens PC-3 GI50 119.12 nM None
Homo sapiens RPMI-8226 GI50 61.24 nM None
Homo sapiens RXF 393 GI50 459.2 nM None
Homo sapiens SF-268 GI50 269.15 nM None
Homo sapiens SF-295 GI50 322.11 nM None
Homo sapiens SF-539 GI50 166.34 nM None
Homo sapiens SK-MEL-2 GI50 236.05 nM None
Homo sapiens SK-MEL-28 GI50 872.97 nM None
Homo sapiens SK-MEL-5 GI50 174.58 nM None
Homo sapiens SK-OV-3 GI50 348.34 nM None
Homo sapiens SN12C GI50 53.09 nM None
Homo sapiens SNB-19 GI50 419.76 nM None
Homo sapiens SNB-75 GI50 108.39 nM None
Homo sapiens SR GI50 269.15 nM None
Homo sapiens SW-620 GI50 61.94 nM None
Homo sapiens T47D GI50 364.75 nM None
Homo sapiens TK-10 GI50 188.8 nM None
Homo sapiens U-251 GI50 45.29 nM None
Homo sapiens UACC-257 GI50 231.21 nM None
Homo sapiens UACC-62 GI50 572.8 nM None
Homo sapiens UO-31 GI50 339.63 nM None
None NON-PROTEIN TARGET MIC nan None 10.1021/np500111w

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT011603 COc1cc(O)c2c(O)c3c(c(C/C=C(\C)CCC=C(C)C)c2c1)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O>>COc1cc(O)c2c(O)c3c(c4c2c1[C@]1(C4)C(C)=CCCC1(C)C)[C@H](O)[C@@]1(O)CC(O)=C(C(N)=O)C(=O)[C@@]1(O)C3=O RXN-16575