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name Structure Reference Source Properties Activities Metabolism

(1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-{[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanamido)-4-[(3-phenylpropanoyl)oxy]-5-(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid

AlkaPlorer ID: AK260588

Synonym: None

IUPAC Name: (1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid

Structure

SMILES: C=C1[C@H](O)[C@@]23CC[C@@H]4C(C(=O)O)(C(=O)O)C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC6=CC=CC=C6)[C@H]5NC(=O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3

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InChI: InChI=1S/C40H55NO16S/c1-21(2)16-28(43)41-30-32(56-29(44)11-10-23-8-6-5-7-9-23)31(57-58(51,52)53)25(19-42)55-34(30)54-24-17-37(4)26-13-15-39(50)20-38(26,33(45)22(39)3)14-12-27(37)40(18-24,35(46)47)36(48)49/h5-9,21,24-27,30-34,42,45,50H,3,10-20H2,1-2,4H3,(H,41,43)(H,46,47)(H,48,49)(H,51,52,53)/t24-,25+,26-,27-,30+,31+,32+,33-,34+,37-,38+,39-/m0/s1

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InChIKey: KYASWIDHXVKTDA-YABYRKKLSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Wedelia asperrima Wedelia Asteraceae Asterales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 837.9379999999998

TPSA？: 272.74999999999994

MolLogP？: 2.166300000000005

Number of H-Donors: 7

Number of H-Acceptors: 13

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information