[5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
| Internal ID | a67fbbfc-d9cf-4ac1-ae0f-b91f11af3cbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC(C(=C)C3CC2(CC1O)C(C)(C)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C31H40O9/c1-16-21-14-31(29(5,6)37)15-23(35)17(2)25(31)26(40-28(36)20-11-9-8-10-12-20)27(39-19(4)33)30(21,7)24(13-22(16)34)38-18(3)32/h8-12,21-24,26-27,34-35,37H,1,13-15H2,2-7H3 |
| InChI Key | VWGCDYGRSUJYGJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O9 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/64450990-81ba-11ee-905e-b7837c80c8d0.jpg "2D Structure of [5,6-diacetyloxy-2,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.74% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.02% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.84% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.56% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.57% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.74% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.58% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 86.81% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.30% | 83.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.96% | 85.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.84% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.52% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.79% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.68% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.44% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.40% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.10% | 94.08% |
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 brevifolia |
| Taxus wallichiana |
| PubChem | 72436785 |
| LOTUS | LTS0164147 |
| wikiData | Q105298063 |