3-hydroxy-5,5,7a,7b,12,13,15b-heptamethyl-1H,2H,5H,5aH,6H,7H,7aH,7bH,8H,9H,9aH,10H,11H,12H,13H,13aH,15H,15aH,15bH-chryseno[2,1-c]azepine-9a-carboxylic acid
AlkaPlorer ID: AK158410
Synonym: None
IUPAC Name: (1R,2S,5S,8R,9S,10S,14R,15R,21R)-1,2,8,9,15,20,20-heptamethyl-18-oxo-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-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)CCC(=O)NC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChI: InChI=1S/C30H47NO3/c1-18-10-15-30(25(33)34)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(32)31-26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,31,32)(H,33,34)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1
InChIKey: YRCGVDWNLBAYIE-OADIDDRXSA-N
Reference
Evaluation of ursolic acid isolated from Ilex paraguariensis and derivatives on aromatase inhibition
PubChem CID: 44562549
LOTUS: LTS0173730
NPASS: NPC477290
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？: 66.39999999999999
MolLogP？: 6.597200000000007
Number of H-Donors: 2
Number of H-Acceptors: 2
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 |