10-Deacetyl-10-oxo-7-epi-taxol
AlkaPlorer ID: AK007254
Synonym: ''
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Structure
SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)C4=CC=CC=C4)C4=CC=CC=C4)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C
InChI: InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey: CJCYABFPESVRKC-QRTSWCPHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus canadensis | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus sumatrana | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus brevifolia | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 809.8650000000001
TPSA？: 215.55
MolLogP？: 3.947900000000004
Number of H-Donors: 4
Number of H-Acceptors: 13
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | ED50 | 2.0 | 10'-2 ug/ml | 10.1021/np50046a018 |
| Homo sapiens | KB | ED50 | 2.0 | 10'-2 ug/ml | 10.1021/np50067a001 |
| Homo sapiens | MCF7 | IC50 | 64.0 | nM | 10.1021/np0004449 |