2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol
| Internal ID | b0bb5078-7c04-4704-bffb-ddc1d4fbb295 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1 |
| InChI Key | YAQHBZWQFWXJOL-CORIIIEPSA-N |
| Popularity | 2 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 | 3.80 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-4ar8s8ar-4a8-dimethyl-456788a-hexahydro-3h-naphthalen-2-ylpropan-2-ol.jpg "2D Structure of 2-[(4aR,8S,8aR)-4a,8-dimethyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]propan-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8555 | 85.55% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4513 | 45.13% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.8318 | 83.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8826 | 88.26% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.9106 | 91.06% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| 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 | - | 0.8111 | 81.11% |
| CYP inhibitory promiscuity | - | 0.6206 | 62.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5965 | 59.65% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | - | 0.6129 | 61.29% |
| Skin irritation | + | 0.5138 | 51.38% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6596 | 65.96% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5854 | 58.54% |
| skin sensitisation | + | 0.8232 | 82.32% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | III | 0.5137 | 51.37% |
| Estrogen receptor binding | - | 0.7534 | 75.34% |
| Androgen receptor binding | - | 0.5338 | 53.38% |
| Thyroid receptor binding | + | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | - | 0.6041 | 60.41% |
| Aromatase binding | - | 0.6712 | 67.12% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.8821 | 88.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| 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 | 98.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.62% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.05% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.17% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.23% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.57% | 99.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.99% | 95.89% |
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 | 162849807 |
| LOTUS | LTS0121758 |
| wikiData | Q105345512 |