(1R,4aR,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
| Internal ID | be627379-a634-45e3-b15c-71d87935cb6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (1R,4aR,7R,8aS)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol |
| SMILES (Canonical) | CC(=C)C1CCC2(CCCC(C2C1)(C)O)C |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2(CCC[C@@]([C@H]2C1)(C)O)C |
| InChI | InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14-,15-/m1/s1 |
| InChI Key | DPQYOKVMVCQHMY-LXTVHRRPSA-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 | 4.50 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.7809 | 78.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6062 | 60.62% |
| OATP2B1 inhibitior | - | 0.8460 | 84.60% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.8782 | 87.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8052 | 80.52% |
| P-glycoprotein inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein substrate | - | 0.8755 | 87.55% |
| CYP3A4 substrate | + | 0.5464 | 54.64% |
| CYP2C9 substrate | + | 0.5024 | 50.24% |
| CYP2D6 substrate | - | 0.7533 | 75.33% |
| CYP3A4 inhibition | - | 0.7073 | 70.73% |
| CYP2C9 inhibition | - | 0.6388 | 63.88% |
| CYP2C19 inhibition | - | 0.5712 | 57.12% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.7697 | 76.97% |
| CYP2C8 inhibition | - | 0.8255 | 82.55% |
| CYP inhibitory promiscuity | - | 0.8746 | 87.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | + | 0.7612 | 76.12% |
| Skin irritation | + | 0.6266 | 62.66% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6144 | 61.44% |
| skin sensitisation | + | 0.6473 | 64.73% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | III | 0.8681 | 86.81% |
| Estrogen receptor binding | - | 0.6856 | 68.56% |
| Androgen receptor binding | - | 0.7188 | 71.88% |
| Thyroid receptor binding | - | 0.6369 | 63.69% |
| Glucocorticoid receptor binding | - | 0.5392 | 53.92% |
| Aromatase binding | - | 0.6527 | 65.27% |
| PPAR gamma | - | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.8578 | 85.78% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 97.59% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.27% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.80% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.64% | 96.09% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.79% | 98.99% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.58% | 97.79% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.77% | 85.30% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.19% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.13% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.43% | 98.10% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.16% | 93.04% |
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compound!
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