Anagyrine
AlkaPlorer ID: AK008462
Synonym: None
IUPAC Name: (1R,9R,10R)-7-aza-15-azoniatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4-dien-6-one
Structure
SMILES: O=C1C=CC=C2[C@@H]3C[C@H](CN21)[C@H]1CCCC[NH+]1C3
InChI: InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12-,13-/m1/s1
InChIKey: FQEQMASDZFXSJI-JHJVBQTASA-O
Reference
(+)-12α-hydroxylupanine, a lupin alkaloid from Lygos raetam
PubChem CID: 6576640
LOTUS: LTS0136102
SuperNatural Ⅲ: SN0092529-06
NPASS: NPC61321
Source
Properties Information
Molecule Weight: 245.34599999999995
TPSA？: 26.44
MolLogP？: 0.4028000000000005
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | nan | None | 10.1021/np9901581 |
| None | Unchecked | Activity | 15.5 | % | 10.1021/np9901581 |
| None | Unchecked | Activity | 26.5 | % | 10.1021/np9901581 |
| None | Unchecked | Activity | 28.2 | % | 10.1021/np9901581 |
| None | Unchecked | Activity | nan | None | 10.1021/np9901581 |
| None | Unchecked | IC50 | 132000.0 | nM | 10.1021/np50111a026 |
| None | Unchecked | IC50 | 132000.0 | nM | 10.1021/np9901581 |
| None | Unchecked | IC50 | 2096000.0 | nM | 10.1021/np50111a026 |
| None | Unchecked | IC50 | 2096000.0 | nM | 10.1021/np9901581 |