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Rubiyunnanin C

AlkaPlorer ID: AK067073

Synonym: None

IUPAC Name: methyl 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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]propanoate

Structure

SMILES: COC(=O)CC[C@@H]1N=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)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C1=O

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InChI: InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)/t24-,25+,31+,32+,33+,34+/m1/s1

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InChIKey: LGZQUONMJBBEDW-DETZFJOKSA-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: 828.92

TPSA？: 223.69

MolLogP？: 3.9973000000000014

Number of H-Donors: 4

Number of H-Acceptors: 11

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 940.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 1970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 870.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 670.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 5970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 7840.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 1520.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 1000.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 10690.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 760.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 1120.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 5160.0 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