[(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
| Internal ID | 803d8cf3-d4cf-4199-8b0c-f2d35d66e033 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)CC1OC(=O)C)O)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(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H51NO9/c1-20-28(47-30(42)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(8)31(20)33(43)26-18-29(44-22(3)39)21(2)32(36(26,6)7)34(45-23(4)40)35(37)46-24(5)41/h11-15,26-29,31,33-35,43H,1,16-19H2,2-10H3/t26?,27?,28-,29-,31-,33+,34+,35-,37+/m0/s1 |
| InChI Key | CKXBHBNBEFREKT-KJFHCHQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H51NO9 |
| Molecular Weight | 653.80 g/mol |
| Exact Mass | 653.35638220 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/811a3810-85c0-11ee-a720-831da73f171e.jpg "2D Structure of [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate")
| 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 | 98.87% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 98.30% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.70% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.87% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.58% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.57% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.70% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.56% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.18% | 89.44% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.06% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.75% | 96.47% |
| CHEMBL204 | P00734 | Thrombin | 80.31% | 96.01% |
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 cuspidata |
| Taxus mairei |
| PubChem | 5321769 |
| LOTUS | LTS0084582 |
| wikiData | Q104962991 |