(1S,4aS,4bR,8aS,10aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid
| Internal ID | 5bfefac6-222f-4ee2-9602-7454b99db55c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,4aS,4bR,8aS,10aR)-8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC3(C2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)O |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1CC[C@]3([C@@H]2CC(=O)C(=C3)C(C)(C)O)O)(C)C(=O)O |
| InChI | InChI=1S/C20H30O5/c1-17(2,24)12-11-20(25)9-6-14-18(3,15(20)10-13(12)21)7-5-8-19(14,4)16(22)23/h11,14-15,24-25H,5-10H2,1-4H3,(H,22,23)/t14-,15-,18+,19+,20+/m1/s1 |
| InChI Key | DTSBZAXGKNOGOS-XEGUMIITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
| 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 | 97.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.62% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.64% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.36% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.96% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.72% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.26% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.11% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.22% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.17% | 100.00% |
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.
| Juniperus phoenicea |
| PubChem | 163012280 |
| LOTUS | LTS0208381 |
| wikiData | Q104988994 |