7-Xylosyltaxol
AlkaPlorer ID: AK007929
Synonym: ''
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-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@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3=CC=CC=C3)C(C)=C1C2(C)C
InChI: InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
InChIKey: ZVEGOBHUZTXSFK-TZIKQHFSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Taxus mairei | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
| Taxus baccata | Taxus | Taxaceae | Cupressales | Pinopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 986.0330000000002
TPSA？: 280.2099999999999
MolLogP？: 2.199000000000006
Number of H-Donors: 6
Number of H-Acceptors: 18
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 850.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 390.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HepG2 | IC50 | 1200.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | MCF7 | IC50 | 160.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 5600.0 | 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 | 920.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 5900.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |