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RA-XII

AlkaPlorer ID: AK051300

Synonym: '', 'RA XII'

IUPAC Name: (1S,4R,7S,10S,13S,16S)-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[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-8-13-29(63-7)14-9-26)42(59)49-25(3)44(61)52(6)33-19-27-10-15-30(16-11-27)64-35-21-28(20-32(41(58)47-23)51(5)45(33)62)12-17-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39,46,53-56H,18-20,22H2,1-7H3,(H,47,58)(H,48,57)(H,49,59)/t23-,24+,25+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1

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InChIKey: UYXWCWJRGWWTGU-BZILMZMLSA-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: 918.9980000000002

TPSA？: 276.54

MolLogP？: 1.5371000000000057

Number of H-Donors: 7

Number of H-Acceptors: 14

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 1820.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 7490.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 3710.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 2880.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 5180.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 8680.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 5970.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 6550.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 8820.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 10030.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 1400.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus RAW264.7 IC50 320.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 1180.0 nM 10.1016/j.bmc.2010.10.019

Metabolism Information