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name Structure Reference Source Properties Activities Metabolism

RA I

AlkaPlorer ID: AK057109

Synonym: ''

IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-hydroxy-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-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=C4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CO)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C40H48N6O10/c1-22-35(49)43-29(21-47)39(53)44(3)30(17-24-7-12-27(55-6)13-8-24)37(51)42-23(2)38(52)46(5)32-18-25-9-14-28(15-10-25)56-34-20-26(11-16-33(34)48)19-31(36(50)41-22)45(4)40(32)54/h7-16,20,22-23,29-32,47-48H,17-19,21H2,1-6H3,(H,41,50)(H,42,51)(H,43,49)/t22-,23+,29+,30+,31+,32+/m1/s1

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InChIKey: JZVJCTVXALSTOA-XMPIZRASSA-N

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Source

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

Properties Information

Molecule Weight: 772.8560000000001

TPSA？: 207.15

MolLogP？: 0.5155000000000052

Number of H-Donors: 5

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 420.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 2020.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 390.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 590.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 910.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 1010.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 160.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 800.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 2410.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 1960.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 220.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 250.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 1690.0 nM 10.1016/j.bmc.2010.10.019

Metabolism Information