(3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-7-oxo-3-propan-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid
| Internal ID | d67a71a9-3575-4b7e-98a1-92eb4bd7414f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Valparane and mulinane diterpenoids |
| IUPAC Name | (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-7-oxo-3-propan-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-12(2)14-7-8-16-15-6-5-13(3)17(21)11-19(15,4)9-10-20(14,16)18(22)23/h5,12,14-16H,6-11H2,1-4H3,(H,22,23)/t14-,15+,16+,19+,20+/m1/s1 |
| InChI Key | YKOPGLOIENSYPV-MWTROVGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-7-oxo-3-propan-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7dd93250-8634-11ee-bd43-bbb25ed3a87b.jpg "2D Structure of (3R,3aS,5aS,10aS,10bS)-5a,8-dimethyl-7-oxo-3-propan-2-yl-2,3,4,5,6,10,10a,10b-octahydro-1H-cyclohepta[g]indene-3a-carboxylic acid")
| 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 | 96.07% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.63% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.19% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.08% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.05% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.58% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.50% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.25% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.19% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.95% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.44% | 85.30% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.25% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.67% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.62% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.18% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.88% | 91.19% |
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.
| Azorella prolifera |
| PubChem | 10881692 |
| LOTUS | LTS0131494 |
| wikiData | Q105349804 |