(3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[g]indene-3a-carboxylic acid
| Internal ID | 0510da80-3929-400f-874b-3a18eba80ddc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Valparane and mulinane diterpenoids |
| IUPAC Name | (3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[g]indene-3a-carboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2CC=C(CC3)C=O)C)C(=O)O |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]3([C@H]2CC=C(CC3)C=O)C)C(=O)O |
| InChI | InChI=1S/C20H30O3/c1-13(2)15-6-7-17-16-5-4-14(12-21)8-9-19(16,3)10-11-20(15,17)18(22)23/h4,12-13,15-17H,5-11H2,1-3H3,(H,22,23)/t15-,16+,17+,19-,20+/m1/s1 |
| InChI Key | CPHRLSWAAQIOTO-QQBOBMDFSA-N |
| Popularity | 1 reference 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 | 4.70 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[g]indene-3a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/eb8aea00-85a5-11ee-a7f3-130207681e43.jpg "2D Structure of (3R,3aS,5aR,10aS,10bS)-8-formyl-5a-methyl-3-propan-2-yl-1,2,3,4,5,6,7,10,10a,10b-decahydrocyclohepta[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 | 96.36% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.48% | 85.31% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.56% | 95.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.94% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.06% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 85.83% | 97.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.48% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.73% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.79% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.98% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.67% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.47% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.36% | 95.89% |
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 madreporica |
| PubChem | 49870829 |
| LOTUS | LTS0126289 |
| wikiData | Q104967552 |