N-methylgitingensine
AlkaPlorer ID: AK002821
Synonym: '', '(3alpha,20S)-3-(Methylamino)-18,20-epoxypregn-5-en-18-one', 'Paravallarine', 'paravallarine', '(3beta,20S)-3-(Methylamino)-18,20-epoxypregn-5-en-18-one'
IUPAC Name: (1R,2S,5S,6S,9R,12S,13R,16R)-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(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)OC(=O)[C@@]54CC[C@@H]32)C1
InChI: InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15+,16+,17+,18-,19-,21-,22-/m0/s1
InChIKey: RSFPISDAJMWREU-UACFYWDWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kibatalia laurifolia | Kibatalia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 343.51100000000014
TPSA？: 38.33
MolLogP？: 4.078800000000004
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 21000.0 | nM | 10.1021/np200165t |