2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, [2R-(2alpha,4aalpha,8abeta)]-
| Internal ID | 1fa93dd4-1eac-46b1-937d-b1de680f1f74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2S,4aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | CC12CCCC(=C)C1CC(CC2)C(C)(C)O |
| SMILES (Isomeric) | C[C@@]12CCCC(=C)C1C[C@H](CC2)C(C)(C)O |
| InChI | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?,15-/m0/s1 |
| InChI Key | BOPIMTNSYWYZOC-YOYPFHDYSA-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) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-(4a-Methyl-8-methylenedecahydro-2-naphthalenyl)-2-propanol # |
| CHEMBL5196206 |
| BOPIMTNSYWYZOC-YOYPFHDYSA-N |
![2D Structure of 2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, [2R-(2alpha,4aalpha,8abeta)]-](https://plantaedb.com/storage/docs/compounds/2023/07/2eba8b40-253a-11ee-89ea-b3b9da7dd92d.jpg "2D Structure of 2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, [2R-(2alpha,4aalpha,8abeta)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7811 | 78.11% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4945 | 49.45% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | - | 0.2642 | 26.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8603 | 86.03% |
| P-glycoprotein inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein substrate | - | 0.9081 | 90.81% |
| CYP3A4 substrate | + | 0.5468 | 54.68% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | + | 0.6312 | 63.12% |
| CYP2C19 inhibition | + | 0.6454 | 64.54% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.7828 | 78.28% |
| CYP2C8 inhibition | - | 0.6408 | 64.08% |
| CYP inhibitory promiscuity | - | 0.6560 | 65.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6147 | 61.47% |
| Eye corrosion | - | 0.9632 | 96.32% |
| Eye irritation | + | 0.6275 | 62.75% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6331 | 63.31% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | + | 0.7946 | 79.46% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | - | 0.7554 | 75.54% |
| Androgen receptor binding | - | 0.6594 | 65.94% |
| Thyroid receptor binding | - | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | - | 0.4632 | 46.32% |
| Aromatase binding | - | 0.8200 | 82.00% |
| PPAR gamma | - | 0.7496 | 74.96% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 99.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.99% | 97.79% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.58% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.22% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.56% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.19% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 86.41% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.23% | 93.04% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 84.46% | 97.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.01% | 96.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.99% | 95.58% |
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