[2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-(dimethylamino)-3-phenylpropanoate
| Internal ID | 3c669d08-1bce-4704-b47f-32704481c9f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-(dimethylamino)-3-phenylpropanoate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2C(C(C3(CCC(C(=C)C3C(C2(CC1OC(=O)C)C(C)(C)O)OC(=O)C)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C39H53NO11/c1-21-29(51-31(45)19-28(40(10)11)27-15-13-12-14-16-27)17-18-38(9)33(21)35(49-25(5)43)39(37(7,8)46)20-30(47-23(3)41)22(2)32(39)34(48-24(4)42)36(38)50-26(6)44/h12-16,28-30,33-36,46H,1,17-20H2,2-11H3 |
| InChI Key | MBZYQIZHDWRHKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H53NO11 |
| Molecular Weight | 711.80 g/mol |
| Exact Mass | 711.36186151 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-(dimethylamino)-3-phenylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/861f8880-855b-11ee-8f59-cbe61244a72f.jpg "2D Structure of [2,4,5,10-tetraacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.74% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.64% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.13% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.35% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.29% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.40% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.56% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.62% | 94.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.36% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.33% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.57% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.10% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.69% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.20% | 94.73% |
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 | 78385394 |
| LOTUS | LTS0066834 |
| wikiData | Q105161063 |