None
AlkaPlorer ID: AK324179
Synonym: None
IUPAC Name: (1S,4R,7S,9R,10R,13R,15R)-13,15-dihydroxy-7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methylbutanoylamino)-4-(3-phenylpropanoyloxy)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[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/C46H65NO17/c1-22(2)17-30(49)47-32-37(63-31(50)12-11-25-9-7-6-8-10-25)36(64-40-35(53)34(52)33(51)24(4)60-40)27(20-48)62-39(32)61-26-18-43(5)28-14-16-45(59)21-44(28,38(54)23(45)3)15-13-29(43)46(19-26,41(55)56)42(57)58/h6-10,22,24,26-29,32-40,48,51-54,59H,3,11-21H2,1-2,4-5H3,(H,47,49)(H,55,56)(H,57,58)/t24-,26-,27+,28+,29+,32+,33-,34+,35+,36+,37+,38-,39+,40-,43+,44-,45+/m0/s1
InChIKey: ZHWHQGPOENZPRA-ZJDARVCBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Wedelia asperrima | Wedelia | Asteraceae | Asterales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 904.0159999999996
TPSA？: 291.79
MolLogP？: 2.031300000000006
Number of H-Donors: 9
Number of H-Acceptors: 15
RingCount: 7
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 | LD100 | 1.0 | mg kg-1 | 10.1021/np50009a014 |