(3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-3-[(2R,5R)-5,6-dimethylheptan-2-yl]-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde
| Internal ID | ce9922ac-a573-46f9-a118-1798d99dddef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-3-[(2R,5R)-5,6-dimethylheptan-2-yl]-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-17(2)18(3)8-9-19(4)21-10-11-24-27(21,6)15-13-25-28(7)14-12-23(31)20(5)26(28)22(16-30)29(24,25)32/h16-19,21-26,31-32H,5,8-15H2,1-4,6-7H3/t18-,19-,21-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1 |
| InChI Key | AYOKVOHXEHGCDW-DLJOAQIHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-3-[(2R,5R)-5,6-dimethylheptan-2-yl]-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/8d35ef70-8545-11ee-be38-e396b8dbe2cb.jpg "2D Structure of (3R,3aR,5aR,5bS,8S,9aR,10R,10aR,10bR)-3-[(2R,5R)-5,6-dimethylheptan-2-yl]-8,10a-dihydroxy-3a,5b-dimethyl-9-methylidene-1,2,3,4,5,5a,6,7,8,9a,10,10b-dodecahydrocyclopenta[a]fluorene-10-carbaldehyde")
| 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 | 96.01% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.79% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.94% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.30% | 91.11% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 86.04% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.43% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.09% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.02% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.18% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.42% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.30% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.65% | 92.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.02% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.70% | 93.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.46% | 97.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.31% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.75% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.23% | 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 | 101518597 |
| LOTUS | LTS0079687 |
| wikiData | Q104921291 |