7alpha-Hydroxyparavallarine
AlkaPlorer ID: AK050159
Synonym: '(3beta,7alpha,20S)-7-Hydroxy-3-(methylamino)-18,20-epoxypregn-5-en-18-one', '7alpha-hydroxyparavallarine'
IUPAC Name: (1R,2S,5S,6S,9R,12S,13R,16S,20S)-20-hydroxy-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
Structure
SMILES: CN[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CC[C@@H]5[C@H](C)OC(=O)[C@@]54CC[C@@H]32)C1
InChI: InChI=1S/C22H33NO3/c1-12-15-4-5-17-19-16(7-9-22(15,17)20(25)26-12)21(2)8-6-14(23-3)10-13(21)11-18(19)24/h11-12,14-19,23-24H,4-10H2,1-3H3/t12-,14-,15+,16-,17-,18+,19+,21-,22-/m0/s1
InChIKey: PSCHPNOCVHDNMF-RZOBYWFHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kibatalia laurifolia | Kibatalia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 359.5100000000002
TPSA？: 58.56
MolLogP？: 3.0496000000000016
Number of H-Donors: 2
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 50000.0 | nM | 10.1021/np200165t |