(4S,4aR,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
| Internal ID | acfbfefe-cc77-481b-bb4c-6fe529de0fae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4S,4aR,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC(C1(C)CCO)C2=CC(C3CC(CCC3(C2=O)C)O)O |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)C2=C[C@@H]([C@@H]3C[C@H](CC[C@@]3(C2=O)C)O)O |
| InChI | InChI=1S/C27H46O4/c1-17(2)7-6-8-18(3)21-9-10-22(26(21,4)13-14-28)20-16-24(30)23-15-19(29)11-12-27(23,5)25(20)31/h16-19,21-24,28-30H,6-15H2,1-5H3/t18-,19+,21-,22+,23+,24+,26-,27+/m1/s1 |
| InChI Key | JBBOTAYOANLXIB-IOENVMLZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H46O4 |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (4S,4aR,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/f78fc300-8299-11ee-a12f-69b110009716.jpg "2D Structure of (4S,4aR,6S,8aS)-4,6-dihydroxy-2-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.42% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.42% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.55% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.78% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.56% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.27% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.65% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.13% | 93.56% |
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 | 162970484 |
| LOTUS | LTS0084457 |
| wikiData | Q105124207 |