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Rubiflavin C1; 14α,16α:17α,18α-Diepoxide

AlkaPlorer ID: AK312725

Synonym: Hedamycin, NSC 70929D

IUPAC Name: 10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione

Structure

SMILES: CC1=C2C(=O)C=C(C3(C)OC3C3OC3C)OC2=C2C(=O)C3=C(C(=O)C2=C1)C(C1CC(N(C)C)C(O)C(C)O1)=CC(C1CC(C)(N(C)C)C(O)C(C)O1)=C3O

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InChI: InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3

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InChIKey: RZOFHOWMWMTHDX-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 746.8540000000002

TPSA？: 175.03999999999996

MolLogP？: 3.6558200000000025

Number of H-Donors: 3

Number of H-Acceptors: 13

RingCount: 8

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens 786-0 GI50 0.1291 nM None
Homo sapiens A498 GI50 2.5 nM None
Homo sapiens A549 GI50 2.5 nM None
Homo sapiens ACHN GI50 0.04395 nM None
Homo sapiens BT-549 GI50 0.1102 nM None
Homo sapiens CAKI-1 GI50 0.05458 nM None
Homo sapiens CCRF-CEM GI50 2.5 nM None
Homo sapiens COLO 205 GI50 0.09528 nM None
Homo sapiens DLD-1 GI50 2.5 nM None
Homo sapiens DMS-114 GI50 0.1 nM None
Homo sapiens DMS-273 GI50 2.5 nM None
Homo sapiens DU-145 GI50 0.06855 nM None
Homo sapiens EKVX GI50 2.5 nM None
Homo sapiens HCC 2998 GI50 0.1396 nM None
Homo sapiens HCT-116 GI50 0.01542 nM None
Homo sapiens HCT-15 GI50 2.5 nM None
Homo sapiens HL-60 GI50 2.5 nM None
Homo sapiens HOP-18 GI50 0.6902 nM None
Homo sapiens HOP-62 GI50 0.05794 nM None
Homo sapiens HOP-92 GI50 0.7328 nM None
Homo sapiens Hs-578T GI50 0.3491 nM None
Homo sapiens HT-29 GI50 0.1746 nM None
Homo sapiens IGROV-1 GI50 0.9506 nM None
Homo sapiens K562 GI50 2.5 nM None
Homo sapiens KM12 GI50 2.5 nM None
Homo sapiens KM-20L2 GI50 2.5 nM None
Homo sapiens LOX IMVI GI50 0.04178 nM None
Homo sapiens LXFL 529 GI50 0.227 nM None
Homo sapiens M14 GI50 0.0826 nM None
Homo sapiens M19-MEL GI50 2.5 nM None
Homo sapiens Malme-3M GI50 2.5 nM None
Homo sapiens MCF7 GI50 0.02489 nM None
Homo sapiens MDA-MB-231 GI50 0.227 nM None
Homo sapiens MDA-MB-435 GI50 0.09226 nM None
Homo sapiens MDA-N GI50 0.01 nM None
Homo sapiens MOLT-4 GI50 2.5 nM None
Homo sapiens NCI/ADR-RES GI50 0.1178 nM None
Homo sapiens NCI-H226 GI50 2.5 nM None
Homo sapiens NCI-H23 GI50 2.5 nM None
Homo sapiens NCI-H322M GI50 0.4188 nM None
Homo sapiens NCI-H460 GI50 2.5 nM None
Homo sapiens NCI-H522 GI50 2.754 nM None
Homo sapiens OVCAR-3 GI50 0.1905 nM None
Homo sapiens OVCAR-4 GI50 0.5875 nM None
Homo sapiens OVCAR-5 GI50 0.08954 nM None
Homo sapiens OVCAR-8 GI50 2.5 nM None
Homo sapiens PC-3 GI50 0.06516 nM None
Homo sapiens RPMI-8226 GI50 0.271 nM None
Homo sapiens RXF 393 GI50 0.104 nM None
Homo sapiens RXF 631 GI50 0.1614 nM None
Homo sapiens SF-268 GI50 0.025 nM None
Homo sapiens SF-295 GI50 0.04677 nM None
Homo sapiens SF-539 GI50 0.5309 nM None
Homo sapiens SK-MEL-2 GI50 4.446 nM None
Homo sapiens SK-MEL-28 GI50 4.446 nM None
Homo sapiens SK-MEL-5 GI50 1.122 nM None
Homo sapiens SK-OV-3 GI50 0.2148 nM None
Homo sapiens SN12C GI50 0.1358 nM None
Homo sapiens SN12K1 GI50 2.5 nM None
Homo sapiens SNB-19 GI50 2.5 nM None
Homo sapiens SNB-75 GI50 2.5 nM None
Homo sapiens SNB-78 GI50 2.5 nM None
Homo sapiens SR GI50 0.06166 nM None
Homo sapiens SW-620 GI50 2.5 nM None
Homo sapiens T47D GI50 0.1803 nM None
Homo sapiens TK-10 GI50 0.1972 nM None
Homo sapiens U-251 GI50 0.04102 nM None
Homo sapiens UACC-257 GI50 0.1164 nM None
Homo sapiens UACC-62 GI50 0.06427 nM None
Homo sapiens UO-31 GI50 0.5572 nM None
Homo sapiens XF498 GI50 2.5 nM None
Mus musculus P388 GI50 2.5 nM None
Mus musculus P388/ADR GI50 2.5 nM None

Metabolism Information