Holafebrine
AlkaPlorer ID: AK007700
Synonym: None
IUPAC Name: (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Structure
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)N
InChI: InChI=1S/C21H35NO/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,23H,5-12,22H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey: FLEBIYNUTZNISZ-YZXCLFAISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 317.51700000000005
TPSA？: 46.25
MolLogP？: 4.273500000000003
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cytochrome P450 17A1 | IC50 | 43900.0 | nM | 10.1021/jm960245f |
| Homo sapiens | Cytochrome P450 17A1 | IC50 | 89800.0 | nM | 10.1021/jm960245f |