6-Hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
| Internal ID | e42241fc-78b5-4bf5-a106-0a30ad90d9d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 6-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-9(8-16)12-7-15(3)10(2)13(17)5-4-11(15)6-14(12)18/h6,10,12-13,16-17H,1,4-5,7-8H2,2-3H3 |
| InChI Key | ATKWQTSHPWQURZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6981 | 69.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6937 | 69.37% |
| BSEP inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.7604 | 76.04% |
| CYP3A4 substrate | + | 0.6236 | 62.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.6421 | 64.21% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.8842 | 88.42% |
| CYP inhibitory promiscuity | - | 0.8355 | 83.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.6131 | 61.31% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6108 | 61.08% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6041 | 60.41% |
| skin sensitisation | - | 0.7616 | 76.16% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4496 | 44.96% |
| Acute Oral Toxicity (c) | III | 0.7417 | 74.17% |
| Estrogen receptor binding | + | 0.5915 | 59.15% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | - | 0.5532 | 55.32% |
| Glucocorticoid receptor binding | + | 0.5936 | 59.36% |
| Aromatase binding | - | 0.5811 | 58.11% |
| PPAR gamma | - | 0.7292 | 72.92% |
| Honey bee toxicity | - | 0.8515 | 85.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.46% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.58% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.70% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.81% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.78% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.45% | 96.43% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.76% | 94.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.52% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.31% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.05% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14543469 |
| LOTUS | LTS0128915 |
| wikiData | Q104918481 |