(3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
| Internal ID | d3839be9-d309-4986-bf93-fe5d9d828712 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (3R,4aR,5S,8aR)-5-methoxy-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28O/c1-12(2)13-7-10-15(3)8-6-9-16(4,17-5)14(15)11-13/h13-14H,1,6-11H2,2-5H3/t13-,14-,15-,16+/m1/s1 |
| InChI Key | SGRUNWZTMUZTDU-FPCVCCKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H28O |
| Molecular Weight | 236.39 g/mol |
| Exact Mass | 236.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8521 | 85.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4894 | 48.94% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9450 | 94.50% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8744 | 87.44% |
| P-glycoprotein inhibitior | - | 0.9221 | 92.21% |
| P-glycoprotein substrate | - | 0.8584 | 85.84% |
| CYP3A4 substrate | + | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.6240 | 62.40% |
| CYP2C9 inhibition | - | 0.7698 | 76.98% |
| CYP2C19 inhibition | + | 0.5084 | 50.84% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.7412 | 74.12% |
| CYP2C8 inhibition | - | 0.7144 | 71.44% |
| CYP inhibitory promiscuity | - | 0.8305 | 83.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8363 | 83.63% |
| Carcinogenicity (trinary) | Non-required | 0.5272 | 52.72% |
| Eye corrosion | - | 0.9665 | 96.65% |
| Eye irritation | + | 0.6382 | 63.82% |
| Skin irritation | - | 0.5438 | 54.38% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3836 | 38.36% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6088 | 60.88% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6332 | 63.32% |
| Acute Oral Toxicity (c) | III | 0.8743 | 87.43% |
| Estrogen receptor binding | - | 0.6588 | 65.88% |
| Androgen receptor binding | - | 0.6481 | 64.81% |
| Thyroid receptor binding | - | 0.5092 | 50.92% |
| Glucocorticoid receptor binding | - | 0.5718 | 57.18% |
| Aromatase binding | - | 0.5971 | 59.71% |
| PPAR gamma | - | 0.6783 | 67.83% |
| Honey bee toxicity | - | 0.6233 | 62.33% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 97.83% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.19% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.22% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.16% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.84% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.12% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.24% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.16% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.95% | 97.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.30% | 97.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.27% | 92.62% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.69% | 98.99% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.48% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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