None
AlkaPlorer ID: AK324178
Synonym: None
IUPAC Name: (1S,4R,7S,9R,10R,13R,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-DKFVUXLTSA-N
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 |
|---|---|---|---|---|---|
| Mus musculus | Mus musculus | LD100 | 1.0 | mg kg-1 | 10.1021/np50009a014 |
| Rattus norvegicus | Rattus norvegicus | Activity | nan | None | 10.1021/np50009a014 |
| Rattus norvegicus | Rattus norvegicus | LD100 | 1.0 | mg kg-1 | 10.1021/np50009a014 |