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Rubiyunnanin E

AlkaPlorer ID: AK067097

Synonym: None

IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)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: 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](CCC(=O)O)C(=O)N2C)N(C)C3=O)C=C1O

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InChI: InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)/t22-,23+,28+,29+,30+,31+/m1/s1

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InChIKey: TYSYMXAEZUPUSF-CDKRWXGESA-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: 830.8919999999999

TPSA？: 254.92

MolLogP？: 3.6145000000000014

Number of H-Donors: 6

Number of H-Acceptors: 11

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 45740.0 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 43730.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 33160.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 29970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 37580.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 54760.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 50000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 56240.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 22170.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 11250.0 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