10-Deacetyl-7-xylosyltaxol
Internal ID | bbec9aa1-7f87-4b63-97a6-713199454f1d |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
IUPAC Name | [(1S,2S,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-(3,4,5-trihydroxyoxan-2-yl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
SMILES (Canonical) | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)O |
SMILES (Isomeric) | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)O |
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+/m0/s1 |
InChI Key | ORKLEZFXASNLFJ-CNSXQYHSSA-N |
Popularity | 6 references in papers |
Molecular Formula | C50H57NO17 |
Molecular Weight | 944.00 g/mol |
Exact Mass | 943.36264935 g/mol |
Topological Polar Surface Area (TPSA) | 274.00 Ų |
XlogP | 0.40 |
MLS001097691 |
CHEMBL1597821 |
HMS2267M20 |
90332-63-1 |
AKOS025401903 |
AC-27010 |
SMR000578103 |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.83% | 85.14% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.61% | 90.17% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 98.85% | 87.67% |
CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.60% | 81.11% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.38% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
CHEMBL2535 | P11166 | Glucose transporter | 94.77% | 98.75% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.42% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.71% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.35% | 99.23% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.83% | 96.47% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 90.55% | 97.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.92% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 89.80% | 91.49% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.39% | 85.31% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.23% | 91.19% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.21% | 94.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.15% | 96.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.72% | 94.45% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.17% | 83.00% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.28% | 98.75% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.69% | 92.98% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.09% | 94.08% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.88% | 97.09% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.39% | 100.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.11% | 96.90% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.91% | 93.03% |
CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.61% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Taxus baccata |
PubChem | 24791040 |
LOTUS | LTS0135422 |
wikiData | Q105198013 |