(4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | c29c4553-bc85-4194-a88a-d5935c1783fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (4aR,6S,8aS)-6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12,14,16H,2,4-5,7-9H2,1,3H3/t12-,14-,15-/m0/s1 |
| InChI Key | RUUMHHSGEYHQRB-QEJZJMRPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8719 | 87.19% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6063 | 60.63% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5936 | 59.36% |
| BSEP inhibitior | - | 0.8639 | 86.39% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.8015 | 80.15% |
| CYP3A4 substrate | + | 0.6095 | 60.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.6624 | 66.24% |
| CYP2C9 inhibition | - | 0.7991 | 79.91% |
| CYP2C19 inhibition | - | 0.6792 | 67.92% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.8372 | 83.72% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6167 | 61.67% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.7551 | 75.51% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.9746 | 97.46% |
| Ames mutagenesis | - | 0.8307 | 83.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.5284 | 52.84% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7244 | 72.44% |
| Acute Oral Toxicity (c) | III | 0.8563 | 85.63% |
| Estrogen receptor binding | - | 0.7712 | 77.12% |
| Androgen receptor binding | - | 0.5311 | 53.11% |
| Thyroid receptor binding | - | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | - | 0.4788 | 47.88% |
| Aromatase binding | - | 0.6465 | 64.65% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.9076 | 90.76% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 | 97.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.35% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.43% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.33% | 96.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.27% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.44% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.20% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.42% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163051144 |
| LOTUS | LTS0065644 |
| wikiData | Q105245796 |