3-Amino-6,11,12-trihydroxypregnan-20-one; (3β,5α,6β,11α,12β)-form, N3,N3-Di-Me, 11-O-(phenylacetyl), 6,12-di-Ac
AlkaPlorer ID: AK261994
Synonym: Pachysamine Q
IUPAC Name: [17-acetyl-6,12-diacetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-phenylacetate
Structure
SMILES: CC(=O)OC1CC2C(C(OC(=O)CC3=CC=CC=C3)C(OC(C)=O)C3(C)C(C(C)=O)CCC23)C2(C)CCC(N(C)C)CC12
InChI: InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3
InChIKey: ATTDURQKMQHLPP-UHFFFAOYSA-N
Reference
Pregnane alkaloids from Pachysandra axillaris
PubChem CID: 75244642
LOTUS: LTS0080035
COCONUT: CNP0131865
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra axillaris | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 595.7770000000003
TPSA？: 99.21
MolLogP？: 5.0121000000000056
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|