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Rubiyunnanin D

AlkaPlorer ID: AK067090

Synonym: None

IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-hydroxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid

Structure

SMILES: C[C@@H]1N=C(O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC(=O)O)N=C(O)[C@@H](C)N=C(O)[C@@H]2CC3=CC=C(O)C(=C3)OC3=CC=C(C=C3)C[C@@H](C(=O)N2C)N(C)C1=O

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InChI: InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53)(H,43,54)(H,44,52)(H,50,51)/t22-,23+,29+,30+,31+,32+/m1/s1

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InChIKey: ATLDLNZCKIPECG-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: 800.8660000000001

TPSA？: 245.69

MolLogP？: 3.605900000000004

Number of H-Donors: 6

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 37170.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 45990.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 30340.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 15830.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 15090.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 15780.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 15950.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 10230.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 21280.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 26250.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 15280.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 7220.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 35070.0 nM 10.1016/j.bmc.2010.10.019

Metabolism Information