10-Deacetyltaxol A
AlkaPlorer ID: AK007871
Synonym: 'SMR000578100', '10-Deacetyltaxol', '7-epi-10-Deacetyltaxol', '10-Deacetyl-7-epitaxol', 'SMR000578101', 'MLS001097661', 'MLS001097671', 'Ormosin VI', '10-Deacetyl-7-epi-taxol'
IUPAC Name: [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-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@H](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/C45H49NO13/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/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey: TYLVGQKNNUHXIP-DIYBZAJCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus wallichiana | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus mairei | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus cuspidata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 811.8810000000001
TPSA？: 218.70999999999995
MolLogP？: 3.739700000000004
Number of H-Donors: 5
Number of H-Acceptors: 13
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 30.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 11.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HeLa | IC50 | 0.085 | nM | 10.1021/acs.jnatprod.7b00006 |
| Homo sapiens | HepG2 | IC50 | 95.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | KB | ED50 | 3.4 | 10'-2 ug/ml | 10.1021/np50015a013 |
| Homo sapiens | KB | IC50 | 0.0015 | ug.mL-1 | 10.1021/np030346y |
| Homo sapiens | MCF7 | IC50 | 12.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 59.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | ADMET | IC50 | 2200.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 24.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 7200.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 11000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 13000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | Unchecked | IC50 | 48800.0 | nM | 10.1021/acs.jnatprod.7b00006 |