[5,6,10-Triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
| Internal ID | 897712c3-840a-44bf-83eb-945f5a129df0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate |
| SMILES (Canonical) | CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | CC1=C2C(C(C3(C(CC(C(=C)C3C(C2(CC1=O)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C33H40O11/c1-16-22(37)14-24(41-18(3)34)32(8)26(16)28(42-19(4)35)33(31(6,7)40)15-23(38)17(2)25(33)27(29(32)43-20(5)36)44-30(39)21-12-10-9-11-13-21/h9-13,22,24,26-29,37,40H,1,14-15H2,2-8H3 |
| InChI Key | CXSZDWCQWKJJEB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O11 |
| Molecular Weight | 612.70 g/mol |
| Exact Mass | 612.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [5,6,10-Triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0db0f6d0-85b4-11ee-95ec-db5f204d3f97.jpg "2D Structure of [5,6,10-Triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.06% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.96% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.21% | 81.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.30% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.33% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.60% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.43% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.28% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.95% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 87.00% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.85% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.70% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.46% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.43% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.71% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.70% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.33% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.42% | 98.75% |
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 |
| PubChem | 78385550 |
| LOTUS | LTS0180436 |
| wikiData | Q104972103 |