Pachysandrine A
AlkaPlorer ID: AK000036
Synonym: None
IUPAC Name: [(4R,5R,10R,13S,17S)-3-[benzoyl(methyl)amino]-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
Structure
SMILES: CC([C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CCC([C@@H]4OC(=O)C)N(C)C(=O)C5=CC=CC=C5)C)C)N(C)C
InChI: InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21?,24?,25-,26?,27?,28+,29?,30-,32-,33-/m1/s1
InChIKey: ZQUSGHWWSCAMAR-BIVHXRCOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra axillaris | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 522.7740000000002
TPSA？: 49.85
MolLogP？: 6.277800000000007
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|