4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
| Internal ID | 6edd974a-7329-45fe-a125-fec79d632aba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol |
| SMILES (Canonical) | CC1=CCC(C2(C1CC(CC2)C(=C)CCC=C(C)C)C)O |
| SMILES (Isomeric) | CC1=CCC(C2(C1CC(CC2)C(=C)CCC=C(C)C)C)O |
| InChI | InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)18(13-17)16(4)9-10-19(20)21/h7,9,17-19,21H,3,6,8,10-13H2,1-2,4-5H3 |
| InChI Key | NJRDJVYVVKTPQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.7884 | 78.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4728 | 47.28% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.8879 | 88.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6345 | 63.45% |
| P-glycoprotein inhibitior | - | 0.8252 | 82.52% |
| P-glycoprotein substrate | - | 0.8021 | 80.21% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7043 | 70.43% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.6874 | 68.74% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8813 | 88.13% |
| CYP2C8 inhibition | - | 0.6868 | 68.68% |
| CYP inhibitory promiscuity | - | 0.6983 | 69.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6699 | 66.99% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.7661 | 76.61% |
| Skin irritation | + | 0.5647 | 56.47% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5076 | 50.76% |
| skin sensitisation | + | 0.6811 | 68.11% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8721 | 87.21% |
| Acute Oral Toxicity (c) | III | 0.8909 | 89.09% |
| Estrogen receptor binding | - | 0.4823 | 48.23% |
| Androgen receptor binding | - | 0.5434 | 54.34% |
| Thyroid receptor binding | + | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.6056 | 60.56% |
| Aromatase binding | - | 0.6128 | 61.28% |
| PPAR gamma | + | 0.7171 | 71.71% |
| Honey bee toxicity | - | 0.8064 | 80.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 94.30% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.11% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.79% | 96.43% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.60% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.46% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.27% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75220675 |
| LOTUS | LTS0094862 |
| wikiData | Q105180279 |