1-{1-[1-(dimethylamino)ethyl]-2-hydroxy-9a,11a-dimethyl-6-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}-3-(propan-2-yl)azetidin-2-one
AlkaPlorer ID: AK003822
Synonym: None
IUPAC Name: (3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
Structure
SMILES: CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@@H]43)C2=O)C1=O
InChI: InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1
InChIKey: UOUGFQVCCBWYHB-FDBJBNRWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra procumbens | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 470.69800000000026
TPSA？: 60.85
MolLogP？: 4.353400000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Anti-estrogen binding site (AEBS) | IC50 | 3500.0 | nM | 10.1021/np980162x |
| Homo sapiens | Ishikawa | Activity | nan | None | 10.1021/np980162x |