2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
| Internal ID | 2b786ec7-a1c8-4ffa-a54a-640e39b139e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h7,10-11,16H,5-6,8-9H2,1-4H3/t11-,15-/m0/s1 |
| InChI Key | SCFWEZZRBBRNAV-NHYWBVRUSA-N |
| Popularity | 2 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 | 3.30 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-4as8s-4a8-dimethyl-5678-tetrahydro-4h-naphthalen-2-ylpropan-2-ol.jpg "2D Structure of 2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7521 | 75.21% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4672 | 46.72% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9039 | 90.39% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein substrate | - | 0.8224 | 82.24% |
| CYP3A4 substrate | + | 0.5451 | 54.51% |
| CYP2C9 substrate | - | 0.5751 | 57.51% |
| CYP2D6 substrate | - | 0.7890 | 78.90% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | + | 0.5839 | 58.39% |
| CYP2C19 inhibition | + | 0.6447 | 64.47% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.7612 | 76.12% |
| CYP2C8 inhibition | - | 0.7061 | 70.61% |
| CYP inhibitory promiscuity | - | 0.5911 | 59.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | + | 0.7829 | 78.29% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7722 | 77.22% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5232 | 52.32% |
| skin sensitisation | + | 0.7658 | 76.58% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7721 | 77.21% |
| Acute Oral Toxicity (c) | III | 0.6388 | 63.88% |
| Estrogen receptor binding | - | 0.7660 | 76.60% |
| Androgen receptor binding | - | 0.6033 | 60.33% |
| Thyroid receptor binding | + | 0.6136 | 61.36% |
| Glucocorticoid receptor binding | - | 0.6048 | 60.48% |
| Aromatase binding | - | 0.8211 | 82.11% |
| PPAR gamma | - | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.9430 | 94.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 98.89% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.76% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.69% | 91.03% |
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 | 102058048 |
| LOTUS | LTS0030391 |
| wikiData | Q105250092 |