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RA VII

AlkaPlorer ID: AK003262

Synonym: ''

IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Structure

SMILES: COC1=CC=C(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4OC)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1

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InChIKey: MBQKTLYFUYNAPZ-FEZMQHRXSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Rubia cordifolia Rubia Rubiaceae Gentianales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 770.884

TPSA？: 175.92000000000002

MolLogP？: 1.8461000000000043

Number of H-Donors: 3

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens HCT-116 IC50 0.0033 ug.mL-1 10.1016/j.bmcl.2013.10.033
Homo sapiens HL-60 IC50 0.0025 ug.mL-1 10.1016/j.bmcl.2013.10.033
Homo sapiens KB IC50 0.0023 ug.mL-1 10.1016/S0960-894X(01)80580-1
Mus musculus L1210 IC50 0.002 ug.mL-1 10.1016/S0960-894X(01)80815-5
Mus musculus Mus musculus Activity nan None 10.1016/S0960-894X(01)80580-1
Mus musculus Mus musculus T/C 144.0 % 10.1016/S0960-894X(01)80580-1
Mus musculus Mus musculus T/C 152.0 % 10.1016/S0960-894X(01)80580-1
Mus musculus Mus musculus T/C 163.0 % 10.1016/S0960-894X(01)80580-1
Mus musculus P388 IC50 0.0013 ug.mL-1 10.1016/S0960-894X(01)80580-1
Mus musculus P388 IC50 0.0015 ug.mL-1 10.1016/j.bmcl.2008.10.064
Mus musculus P388 IC50 0.003 ug.mL-1 10.1016/j.bmcl.2007.11.030
Mus musculus P388 IC50 0.0043 ug.mL-1 10.1016/j.bmcl.2012.02.093
Mus musculus P388 IC50 1.698 nM 10.1016/j.ejmech.2009.02.005
Mus musculus P388 IC50 2.2 nM 10.1016/j.bmc.2011.02.003
Oryctolagus cuniculus Oryctolagus cuniculus IC50 50.0 nM 10.1021/jm000168v

Metabolism Information