(6-Methyl-4-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methanol
| Internal ID | bd3df854-d012-4030-9570-723c94b1ff2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (6-methyl-4-propan-2-yl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h8,10,12-16H,4-7,9H2,1-3H3 |
| InChI Key | DESINCNMOXBQLZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9100 | 91.00% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6064 | 60.64% |
| OATP2B1 inhibitior | - | 0.8482 | 84.82% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.8771 | 87.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9268 | 92.68% |
| P-glycoprotein inhibitior | - | 0.9507 | 95.07% |
| P-glycoprotein substrate | - | 0.7982 | 79.82% |
| CYP3A4 substrate | - | 0.5680 | 56.80% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7119 | 71.19% |
| CYP3A4 inhibition | - | 0.8141 | 81.41% |
| CYP2C9 inhibition | - | 0.5748 | 57.48% |
| CYP2C19 inhibition | - | 0.6304 | 63.04% |
| CYP2D6 inhibition | - | 0.8677 | 86.77% |
| CYP1A2 inhibition | - | 0.7141 | 71.41% |
| CYP2C8 inhibition | - | 0.9532 | 95.32% |
| CYP inhibitory promiscuity | - | 0.5864 | 58.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | - | 0.9389 | 93.89% |
| Eye irritation | - | 0.8235 | 82.35% |
| Skin irritation | - | 0.7314 | 73.14% |
| Skin corrosion | - | 0.9427 | 94.27% |
| Ames mutagenesis | - | 0.8378 | 83.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3660 | 36.60% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7983 | 79.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7757 | 77.57% |
| Acute Oral Toxicity (c) | III | 0.5224 | 52.24% |
| Estrogen receptor binding | - | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.5554 | 55.54% |
| Thyroid receptor binding | - | 0.6315 | 63.15% |
| Glucocorticoid receptor binding | - | 0.7358 | 73.58% |
| Aromatase binding | - | 0.8786 | 87.86% |
| PPAR gamma | - | 0.8965 | 89.65% |
| Honey bee toxicity | - | 0.9573 | 95.73% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.19% | 97.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.27% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.33% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.00% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.19% | 95.93% |
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| PubChem | 162815525 |
| LOTUS | LTS0027256 |
| wikiData | Q103818319 |