(3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
| Internal ID | 57c9c618-a5d1-448c-943a-4dd062eab22c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10+,15-8+/t16-,18-,20+/m1/s1 |
| InChI Key | HQCVRJOFBONDTQ-BZVGYOAPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.20 |
| (1S*,6S*,11S*)-6-hydroxydolabella-3E,7E,12-trien-14-one |
| 1(3aH)-cyclopentacycloundecenone, 4,5,8,9,12,12a-hexahydro-8-hydroxy-6,10,12a-trimethyl-3-(1-methylethyl)-, (3aR,6E,8S,10E,12aS)- |
| 8-Hydroxy-3-isopropyl-6,10,12a-trimethyl-4,5,8,9,12,12a-hexahydro-3aH-cyclopentacycloundecen-1-one |
| InChI=1/C20H30O2/c1-13(2)17-12-19(22)20(5)9-8-15(4)11-16(21)10-14(3)6-7-18(17)20/h8,10,12-13,16,18,21H,6-7,9,11H2,1-5H3/b14-10+,15-8+/t16-,18-,20+/m1/s |
| rel-(3aR,6E,8S,10E,12aS)-8-hydroxy-3-isopropyl-6,10,12a-trimethyl-4,5,8,9,12,12a-hexahydrocyclopenta[11]annulen-1(3aH)-one |
![2D Structure of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1s6s11s-6alpha-hydroxydolabella-3e7e12-trien-14-one.jpg "2D Structure of (3aS,5E,8S,9E,12aR)-8-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one")
| 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 | 96.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.40% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.86% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.96% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.84% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.19% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.94% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.56% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.69% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
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 | 637129 |
| LOTUS | LTS0065758 |
| wikiData | Q77370312 |