10-Deacetyltaxol-7-xyloside
AlkaPlorer ID: AK007802
Synonym: '(-)-10-Deacetyltaxol-7-xyloside', 'SMR000578103', 'MLS001097691', '10-Deacetyl-7-xylosyltaxol'
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-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@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=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/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1
InChIKey: ORKLEZFXASNLFJ-DYLQFHMVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus mairei | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 943.996
TPSA？: 274.14
MolLogP？: 1.6282000000000056
Number of H-Donors: 7
Number of H-Acceptors: 17
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 1600.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 2100.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HepG2 | IC50 | 3000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | MCF7 | IC50 | 800.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 16000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | ADMET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 260.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 1400.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 2500.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |