[(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
| Internal ID | 3f301339-28d0-4cc2-adab-b2eb5e638a10 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate |
| SMILES (Canonical) | CC1=C2C(C(C3(CCC(C(=C)C3CC2(CC1OC(=O)C)C(C)(C)O)O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C26H38O8/c1-13-18-11-26(24(6,7)31)12-20(32-15(3)27)14(2)21(26)22(33-16(4)28)23(34-17(5)29)25(18,8)10-9-19(13)30/h18-20,22-23,30-31H,1,9-12H2,2-8H3/t18-,19+,20+,22-,23+,25-,26+/m1/s1 |
| InChI Key | KJVAMHNZXLWKTC-FMQPVJEESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O8 |
| Molecular Weight | 478.60 g/mol |
| Exact Mass | 478.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/66afe560-8643-11ee-a2fd-89617322960c.jpg "2D Structure of [(2S,4R,5R,5aR,8S,9aR,10aS)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.60% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.51% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.10% | 91.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.97% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.89% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.19% | 94.62% |
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 mairei |
| PubChem | 162870002 |
| LOTUS | LTS0213230 |
| wikiData | Q105141986 |