3-Amino-6,11,12-trihydroxypregnan-20-one; (3β,5α,6β,11α,12β)-form, N3,N3-Di-Me, 11-O-(3,4-dimethyl-3-pentenoyl), 6,12-di-Ac
AlkaPlorer ID: AK253043
Synonym: Pachysamine R
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] 3,4-dimethylpent-3-enoate
Structure
SMILES: CC(=O)OC1CC2C(C(OC(=O)CC(C)=C(C)C)C(OC(C)=O)C3(C)C(C(C)=O)CCC23)C2(C)CCC(N(C)C)CC12
InChI: InChI=1S/C34H53NO7/c1-18(2)19(3)15-29(39)42-31-30-24(26-12-11-25(20(4)36)34(26,8)32(31)41-22(6)38)17-28(40-21(5)37)27-16-23(35(9)10)13-14-33(27,30)7/h23-28,30-32H,11-17H2,1-10H3
InChIKey: STJUZAYVLDHPNV-UHFFFAOYSA-N
Reference
Pregnane alkaloids from Pachysandra axillaris
PubChem CID: 75244683
LOTUS: LTS0175938
COCONUT: CNP0172527
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra axillaris | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 587.7980000000002
TPSA？: 99.21
MolLogP？: 5.515800000000006
Number of H-Donors: 0
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|