(1R,4S)-6-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
| Internal ID | c28a3e4b-9e19-4a4d-95e0-121e0d3cf8ab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,4S)-6-hydroxy-4,7-dimethyl-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,7-9,15-16H,6H2,1-4H3/t9-,15+/m0/s1 |
| InChI Key | CVZKYHWWEFIPFX-BJOHPYRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8460 | 84.60% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8294 | 82.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9330 | 93.30% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | - | 0.8614 | 86.14% |
| CYP3A4 substrate | - | 0.5683 | 56.83% |
| CYP2C9 substrate | + | 0.6360 | 63.60% |
| CYP2D6 substrate | + | 0.3546 | 35.46% |
| CYP3A4 inhibition | - | 0.9066 | 90.66% |
| CYP2C9 inhibition | - | 0.6080 | 60.80% |
| CYP2C19 inhibition | - | 0.6345 | 63.45% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | + | 0.9684 | 96.84% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.7670 | 76.70% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.8335 | 83.35% |
| Carcinogenicity (trinary) | Non-required | 0.5678 | 56.78% |
| Eye corrosion | - | 0.9508 | 95.08% |
| Eye irritation | - | 0.5583 | 55.83% |
| Skin irritation | - | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9425 | 94.25% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5108 | 51.08% |
| Micronuclear | - | 0.7565 | 75.65% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | + | 0.7534 | 75.34% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7851 | 78.51% |
| Acute Oral Toxicity (c) | III | 0.8141 | 81.41% |
| Estrogen receptor binding | - | 0.8223 | 82.23% |
| Androgen receptor binding | - | 0.5292 | 52.92% |
| Thyroid receptor binding | + | 0.5812 | 58.12% |
| Glucocorticoid receptor binding | - | 0.7539 | 75.39% |
| Aromatase binding | - | 0.7835 | 78.35% |
| PPAR gamma | - | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.65% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.82% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.29% | 99.15% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.31% | 90.24% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.91% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.69% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.74% | 93.56% |
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 | 23425664 |
| LOTUS | LTS0221752 |
| wikiData | Q104971100 |