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name Structure Reference Source Properties Activities Metabolism

(1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23,25,27

AlkaPlorer ID: AK037530

Synonym: None

IUPAC Name: (1S,4R,7S,10S,13S,16S)-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)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/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1

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InChIKey: FAHSQQJARZIARU-UZNTZRCOSA-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: 934.9970000000002

TPSA？: 296.77

MolLogP？: 0.5095000000000081

Number of H-Donors: 8

Number of H-Acceptors: 15

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 5020.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 11450.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 6910.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 10650.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 3520.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 12760.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 8570.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 14400.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 12970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 8200.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 2890.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 1990.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 25.0 ug.mL-1 10.1016/j.bmc.2010.10.019

Metabolism Information