(4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one
| Internal ID | a4c6eb6c-c91c-441d-b1ca-bb503cab7437 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one |
| SMILES (Canonical) | CC1(CCCC2(C1CC(=O)C3=C2CCC(C3)(CO)C(CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC(=O)C3=C2CC[C@@](C3)(CO)[C@@H](CO)O)(C)C |
| InChI | InChI=1S/C20H32O4/c1-18(2)6-4-7-19(3)14-5-8-20(12-22,17(24)11-21)10-13(14)15(23)9-16(18)19/h16-17,21-22,24H,4-12H2,1-3H3/t16-,17+,19+,20+/m0/s1 |
| InChI Key | BPRNABOULSQVIO-ONCXSQPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/47b55a30-8207-11ee-83a2-af81bc75c06d.jpg "2D Structure of (4aS,7R,10aS)-7-[(1S)-1,2-dihydroxyethyl]-7-(hydroxymethyl)-1,1,4a-trimethyl-2,3,4,5,6,8,10,10a-octahydrophenanthren-9-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.26% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.13% | 83.82% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.73% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.35% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.02% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.60% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.27% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.99% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.92% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.53% | 90.71% |
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.
| Lavandula multifida |
| PubChem | 162931652 |
| LOTUS | LTS0181966 |
| wikiData | Q104943620 |