[(1R,3aS,4R,5S,8aR)-4-hydroxy-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate
| Internal ID | 9133a64d-5d82-493c-a2b4-82c2fa723228 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | [(1R,3aS,4R,5S,8aR)-4-hydroxy-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O3/c1-13(2)8-7-9-14(3)18-11-10-15(4)20-19(25-17(6)23)12-16(5)21(20)22(18)24/h8,12,14,18-22,24H,4,7,9-11H2,1-3,5-6H3/t14-,18+,19-,20-,21-,22-/m1/s1 |
| InChI Key | KWMGEPXGCSXVCH-ZBJKEIPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,4R,5S,8aR)-4-hydroxy-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/02c887f0-8614-11ee-86a2-d7f2734d6a41.jpg "2D Structure of [(1R,3aS,4R,5S,8aR)-4-hydroxy-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-1-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.62% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.18% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.84% | 97.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.95% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.92% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.08% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.89% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.77% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.36% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.05% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.04% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.77% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.73% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 21773466 |
| LOTUS | LTS0191781 |
| wikiData | Q105147023 |