(1S,2R,4R,5S,6R,7S,10S,11S,14S,15S)-14-[(1S)-1-(dimethylamino)ethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-6-yl acetate
AlkaPlorer ID: AK003973
Synonym: None
IUPAC Name: [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-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(=O)O[C@H]1[C@@H](N2C(=O)C3=CC=CC=C3C2=O)[C@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12
InChI: InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1
InChIKey: YUUHBLRWEZLNID-WASWYHNUSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pachysandra procumbens | Pachysandra | Buxaceae | Buxales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 550.7400000000004
TPSA？: 87.14999999999999
MolLogP？: 4.772600000000004
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Anti-estrogen binding site (AEBS) | IC50 | 6800.0 | nM | 10.1021/np980162x |
| Homo sapiens | Ishikawa | Activity | nan | None | 10.1021/np980162x |