taxine II
| Internal ID | c857c31f-75f5-4d99-998f-b89c4dcabf9f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1=O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H49NO9/c1-20-28(42)18-26-33(44-22(3)39)32-21(2)29(47-30(43)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(32,8)35(46-24(5)41)34(45-23(4)40)31(20)36(26,6)7/h11-15,26-27,29,32-35H,2,16-19H2,1,3-10H3/t26-,27+,29-,32-,33+,34+,35-,37+/m0/s1 |
| InChI Key | UJARNTWLSVMUJF-HHNKTFFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H49NO9 |
| Molecular Weight | 651.80 g/mol |
| Exact Mass | 651.34073214 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.90 |
| CHEMBL445025 |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.46% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.17% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.46% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.04% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 89.77% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.03% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.34% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.12% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.07% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.37% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.41% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.34% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.14% | 94.08% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.87% | 96.67% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.55% | 97.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.33% | 92.97% |
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 |
| Taxus cuspidata |
| PubChem | 21575025 |
| LOTUS | LTS0059866 |
| wikiData | Q104247065 |