Navigation

name Structure Reference Source Properties Activities Metabolism

Rubiyunnanin H

AlkaPlorer ID: AK013647

Synonym: None

IUPAC Name: (1S,4R,7S,10S,13S,16S,28S)-28-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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@H](O)[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)C(=O)N2C)N(C)C3=O)C=C1

copy

InChI: InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)/t22-,23+,24+,30+,31+,34-,35+,36+,37-,38+,39-,46-/m1/s1

copy

InChIKey: ZDSCVBHZIXKZSG-DMUSRQITSA-N

copy

Source

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

Properties Information

Molecule Weight: 934.9970000000004

TPSA？: 296.7699999999999

MolLogP？: 1.0280000000000056

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 32820.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 48170.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 41350.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 35970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 42310.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 29240.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 12680.0 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