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3-O-[alpha-L-arabinopyranosyl(1->6)]-2-acetamido-2-deoxy-beta-D-glucopyranosyl echinocystic acid

AlkaPlorer ID: AK032694

Synonym: None

IUPAC Name: (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structure

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

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InChI: InChI=1S/C43H69NO13/c1-21(45)44-30-33(50)32(49)25(20-55-36-34(51)31(48)24(46)19-54-36)56-35(30)57-29-12-13-40(6)26(39(29,4)5)11-14-41(7)27(40)10-9-22-23-17-38(2,3)15-16-43(23,37(52)53)28(47)18-42(22,41)8/h9,23-36,46-51H,10-20H2,1-8H3,(H,44,45)(H,52,53)/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43+/m0/s1

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InChIKey: LRMCXUYYLPHGOS-CJXDOCFZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Albizia inundata Albizia Fabaceae Fabales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 808.0190000000006

TPSA？: 228.19

MolLogP？: 3.476000000000005

Number of H-Donors: 8

Number of H-Acceptors: 12

RingCount: 7

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens SK-MEL-28 Activity nan None 10.1021/np100702p
Homo sapiens SK-MEL-28 IC50 9200.0 nM 10.1021/np100702p
Mus musculus B16-F10 Activity nan None 10.1021/np100702p
Mus musculus B16-F10 IC50 5100.0 nM 10.1021/np100702p
None NON-PROTEIN TARGET Activity nan None 10.1021/np100702p
None NON-PROTEIN TARGET IC50 1800.0 nM 10.1021/np100702p
None NON-PROTEIN TARGET IC50 2800.0 nM 10.1021/np100702p

Metabolism Information