7-Xylosyltaxol C
AlkaPlorer ID: AK007832
Synonym: 'MLS001097701', 'SMR000578104', '10-Deacetyl-7-xylosyltaxol C', '(+)-7-Xylosyltaxol C'
IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(hexanoylamino)-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: CCCCCC(=O)N[C@@H](C1=CC=CC=C1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
InChI: InChI=1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35-40,42,45,52,54-57,61H,7-8,11,20-24H2,1-6H3,(H,50,53)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1
InChIKey: XGWGQEYABFGJID-UVDBIDMBSA-N
Reference
Taxanes from Shells and Leaves of <i>Corylus avellana</i>
PubChem CID: 15222314
LOTUS: LTS0241027
NPASS: NPC472375
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 |
Properties Information
Molecule Weight: 938.033
TPSA？: 274.14
MolLogP？: 1.8947000000000016
Number of H-Donors: 7
Number of H-Acceptors: 17
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A2780 | IC50 | 1500.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | A549 | IC50 | 19000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | HeLa | IC50 | 50.0 | nM | 10.1021/acs.jnatprod.7b00006 |
| Homo sapiens | HepG2 | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | MCF7 | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| Homo sapiens | SW480 | IC50 | 25000.0 | 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 | 640.0 | nM | 10.1016/j.bmcl.2015.01.056 |
| None | NON-PROTEIN TARGET | IC50 | 8500.0 | 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 | 86900.0 | nM | 10.1021/acs.jnatprod.7b00006 |