(1S,4S,7S,9R,10S,13R,15R)-13,15-dihydroxy-7-{[(2R,3S,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanamido)-4-[(3-phenylpropanoyl)oxy]oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5,5-dicarboxylic acid
AlkaPlorer ID: AK435771
Synonym: None
IUPAC Name: (1R,4S,7S,9S,10S,13S,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)oxan-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](O)[C@H](OC(=O)CCC6=CC=CC=C6)[C@H]5N=C(O)CC(C)C)C[C@@]4(C)[C@@H]2CC[C@]1(O)C3
InChI: InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26,33(46)22(39)3)14-12-27(37)40(18-24,35(47)48)36(49)50/h5-9,21,24-27,30-34,42,45-46,51H,3,10-20H2,1-2,4H3,(H,41,43)(H,47,48)(H,49,50)/t24-,25+,26-,27-,30+,31+,32+,33-,34+,37-,38+,39-/m0/s1
InChIKey: KORXNOWCVVACSW-YABYRKKLSA-N
Reference
Isolation of a New Potential Antitumor Compound From Wedelia asperrima
PubChem CID: 21679201
LOTUS: LTS0069799
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Wedelia asperrima | Wedelia | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 757.8739999999998
TPSA？: 232.86999999999995
MolLogP？: 3.1795000000000035
Number of H-Donors: 7
Number of H-Acceptors: 11
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|