2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol
| Internal ID | 6049b04c-660b-40a5-8541-402d1c8c4cf4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C1=CC(CC2)C(C)(C)O)C |
| SMILES (Isomeric) | CC1=CCC[C@]2(C1=C[C@@H](CC2)C(C)(C)O)C |
| InChI | InChI=1S/C15H24O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,10,12,16H,5,7-9H2,1-4H3/t12-,15-/m1/s1 |
| InChI Key | ZGXJVMOLIQCZFN-IUODEOHRSA-N |
| Popularity | 0 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 | 3.20 |
| 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-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/2-2r4ar-4a8-dimethyl-3456-tetrahydro-2h-naphthalen-2-ylpropan-2-ol.jpg "2D Structure of 2-[(2R,4aR)-4a,8-dimethyl-3,4,5,6-tetrahydro-2H-naphthalen-2-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.9165 | 91.65% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4148 | 41.48% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9334 | 93.34% |
| OATP1B3 inhibitior | + | 0.8512 | 85.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6286 | 62.86% |
| P-glycoprotein inhibitior | - | 0.9322 | 93.22% |
| P-glycoprotein substrate | - | 0.8530 | 85.30% |
| CYP3A4 substrate | + | 0.5239 | 52.39% |
| CYP2C9 substrate | - | 0.5751 | 57.51% |
| CYP2D6 substrate | - | 0.7890 | 78.90% |
| CYP3A4 inhibition | - | 0.8763 | 87.63% |
| CYP2C9 inhibition | + | 0.6963 | 69.63% |
| CYP2C19 inhibition | + | 0.6775 | 67.75% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.7821 | 78.21% |
| CYP2C8 inhibition | - | 0.6064 | 60.64% |
| CYP inhibitory promiscuity | - | 0.6208 | 62.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | - | 0.5553 | 55.53% |
| Skin irritation | - | 0.5500 | 55.00% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6463 | 64.63% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5422 | 54.22% |
| skin sensitisation | + | 0.7753 | 77.53% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6334 | 63.34% |
| Acute Oral Toxicity (c) | IV | 0.4811 | 48.11% |
| Estrogen receptor binding | - | 0.8835 | 88.35% |
| Androgen receptor binding | - | 0.7474 | 74.74% |
| Thyroid receptor binding | - | 0.6238 | 62.38% |
| Glucocorticoid receptor binding | - | 0.6507 | 65.07% |
| Aromatase binding | - | 0.8305 | 83.05% |
| PPAR gamma | - | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.9445 | 94.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 96.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.84% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.01% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.60% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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