(10E)-10-(hydroxyimino)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
AlkaPlorer ID: AK158400
Synonym: None
IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-hydroxyimino-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Structure
SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI: InChI=1S/C30H47NO3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31-34)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24,34H,9-17H2,1-7H3,(H,32,33)/b31-23+/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
InChIKey: FMHWMOZSBSUIPO-KTSBXWNTSA-N
Reference
Evaluation of ursolic acid isolated from Ilex paraguariensis and derivatives on aromatase inhibition
PubChem CID: 11328874
LOTUS: LTS0072792
NPASS: NPC477288
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ilex paraguariensis | Ilex | Aquifoliaceae | Aquifoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 469.7100000000003
TPSA？: 69.89
MolLogP？: 7.558800000000009
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 19A1 | IC50 | 500000.0 | nM | 10.1016/j.ejmech.2007.11.021 |