Methyl 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
| Internal ID | c249712c-6388-442d-8d94-7b0c86f2488c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate |
| SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)OC)O)O |
| SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)CCC3C2(CCCC3(C)C)C(=O)OC)O)O |
| InChI | InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3 |
| InChI Key | IIJLVJMZYPZQLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 5.20 |
| 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 |
|---|---|---|---|---|---|
| CHEMBL1782 | P14324 | Farnesyl diphosphate synthase |
360 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.94% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.88% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.31% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.70% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.53% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.51% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.37% | 97.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.83% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.78% | 93.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.40% | 96.38% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 85.15% | 91.65% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.01% | 91.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.19% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.10% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.97% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.78% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.87% | 96.77% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.46% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.43% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.40% | 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.
| Rosmarinus officinalis |
| Salvia lanigera |
| Salvia officinalis |
| PubChem | 10427743 |
| LOTUS | LTS0255284 |
| wikiData | Q105113561 |