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RA X

AlkaPlorer ID: AK055705

Synonym: ''

IUPAC Name: 3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-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]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=C4OC)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=C1

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InChI: InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(50)51)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)59-7)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)(H,50,51)/t24-,25+,31+,32+,33+,34+/m1/s1

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InChIKey: HPQVYPRTUSUIMA-DETZFJOKSA-N

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Source

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

Properties Information

Molecule Weight: 828.92

TPSA？: 223.69

MolLogP？: 4.211900000000004

Number of H-Donors: 4

Number of H-Acceptors: 10

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Mus musculus P388 IC50 218.78 nM 10.1016/j.ejmech.2009.02.005

Metabolism Information