2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, [2R-(2alpha,4aalpha,8abeta)]-
| Internal ID | d8a80987-89bb-4193-a1e9-9ebf7ef799bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C1CC(CC2)C(C)(C)O)C |
| SMILES (Isomeric) | CC1=CCC[C@]2(C1C[C@@H](CC2)C(C)(C)O)C |
| InChI | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15-/m1/s1 |
| InChI Key | FCSRUSQUAVXUKK-ILWWEHDPSA-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 | 3.50 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-.alpha.,.alpha.,4a,8-tetramethyl-, [2R-(2.alpha.,4a.alpha.,8a.beta.)]- |
| D0N1MY |
| SCHEMBL17962962 |
| FCSRUSQUAVXUKK-ILWWEHDPSA-N |
| 2-(4a,8-Dimethyl-1,2,3,4,4a,5,6,8a-octahydro-2-naphthalenyl)-2-propanol # |
![2D Structure of 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, [2R-(2alpha,4aalpha,8abeta)]-](https://plantaedb.com/storage/docs/compounds/2023/07/031c5680-2528-11ee-90b4-8d59d32318fe.jpg "2D Structure of 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,8a-octahydro-alpha,alpha,4a,8-tetramethyl-, [2R-(2alpha,4aalpha,8abeta)]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8084 | 80.84% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.8318 | 83.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.9474 | 94.74% |
| P-glycoprotein substrate | - | 0.8773 | 87.73% |
| CYP3A4 substrate | + | 0.5334 | 53.34% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | + | 0.5834 | 58.34% |
| CYP2C19 inhibition | + | 0.6144 | 61.44% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.7987 | 79.87% |
| CYP2C8 inhibition | - | 0.5715 | 57.15% |
| CYP inhibitory promiscuity | - | 0.6206 | 62.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.7208 | 72.08% |
| Skin irritation | + | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5738 | 57.38% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5588 | 55.88% |
| skin sensitisation | + | 0.8232 | 82.32% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6133 | 61.33% |
| Acute Oral Toxicity (c) | III | 0.5137 | 51.37% |
| Estrogen receptor binding | - | 0.8369 | 83.69% |
| Androgen receptor binding | - | 0.7890 | 78.90% |
| Thyroid receptor binding | - | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | - | 0.5808 | 58.08% |
| Aromatase binding | - | 0.8704 | 87.04% |
| PPAR gamma | - | 0.7725 | 77.25% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 99.08% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.00% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.14% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.67% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.14% | 93.04% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.99% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.11% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.52% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
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