Gitingensine
AlkaPlorer ID: AK041907
Synonym: '', '3beta-amino-20-hydroxy-5-pregnen-18-oic acid-gamma-lactone', '(3alpa,20S)-3-Amino-18,20-epoxypregn-5-en-18-one', '3-epi-gitingensine', 'Gitingensine'
IUPAC Name: (1R,2S,5S,6S,9R,12S,13R,16S)-16-amino-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
Structure
SMILES: C[C@@H]1OC(=O)[C@]23CC[C@H]4[C@@H](CC=C5C[C@@H](N)CC[C@@]54C)[C@@H]2CC[C@H]13
InChI: InChI=1S/C21H31NO2/c1-12-16-5-6-18-15-4-3-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)19(23)24-12/h3,12,14-18H,4-11,22H2,1-2H3/t12-,14-,15+,16+,17-,18-,20-,21-/m0/s1
InChIKey: LFGPYDIPRZAYQB-DFJIJILOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Kibatalia laurifolia | Kibatalia | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 329.4840000000001
TPSA？: 52.32
MolLogP？: 3.818100000000003
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 | 21200.0 | nM | 10.1021/np200165t |