[(4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-yl]methanol
| Internal ID | 2ab5575c-9da8-4f59-a0e6-11f6bbadd14b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10(2)13-7-5-12(9-16)14-6-4-11(3)8-15(13)14/h5,8,10,13-16H,4,6-7,9H2,1-3H3/t13-,14+,15-/m1/s1 |
| InChI Key | XDKFSOYELINRIA-QLFBSQMISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/4r4as8ar-6-methyl-4-propan-2-yl-344a788a-hexahydronaphthalen-1-ylmethanol.jpg "2D Structure of [(4R,4aS,8aR)-6-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8442 | 84.42% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5854 | 58.54% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8925 | 89.25% |
| P-glycoprotein inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein substrate | - | 0.8347 | 83.47% |
| CYP3A4 substrate | - | 0.5525 | 55.25% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.7119 | 71.19% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.6519 | 65.19% |
| CYP2D6 inhibition | - | 0.8538 | 85.38% |
| CYP1A2 inhibition | - | 0.7126 | 71.26% |
| CYP2C8 inhibition | - | 0.9211 | 92.11% |
| CYP inhibitory promiscuity | - | 0.5228 | 52.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6717 | 67.17% |
| Eye corrosion | - | 0.9006 | 90.06% |
| Eye irritation | - | 0.5883 | 58.83% |
| Skin irritation | - | 0.6278 | 62.78% |
| Skin corrosion | - | 0.9172 | 91.72% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6645 | 66.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | + | 0.7819 | 78.19% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6818 | 68.18% |
| Acute Oral Toxicity (c) | III | 0.7446 | 74.46% |
| Estrogen receptor binding | - | 0.8676 | 86.76% |
| Androgen receptor binding | + | 0.5536 | 55.36% |
| Thyroid receptor binding | - | 0.7303 | 73.03% |
| Glucocorticoid receptor binding | - | 0.6774 | 67.74% |
| Aromatase binding | - | 0.8365 | 83.65% |
| PPAR gamma | - | 0.8239 | 82.39% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 94.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.40% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.46% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.04% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.11% | 97.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.41% | 89.62% |
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.
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| There are no matching plants. |
| PubChem | 23426478 |
| LOTUS | LTS0274045 |
| wikiData | Q105325778 |