4a,7-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
| Internal ID | 7a91fa69-086a-4fa8-a964-1db491ae8596 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 4a,7-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-9-5-10(16)6-14(4)8-12(17)11(13(2,3)18)7-15(9,14)19/h5,11-12,17-19H,6-8H2,1-4H3 |
| InChI Key | FJPRABNPMYDAOJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.6694 | 66.94% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.8785 | 87.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5695 | 56.95% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.7574 | 75.74% |
| CYP3A4 substrate | + | 0.5790 | 57.90% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.5495 | 54.95% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.7947 | 79.47% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.8435 | 84.35% |
| CYP2C8 inhibition | - | 0.9587 | 95.87% |
| CYP inhibitory promiscuity | - | 0.7588 | 75.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5614 | 56.14% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7205 | 72.05% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5378 | 53.78% |
| skin sensitisation | - | 0.5446 | 54.46% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5993 | 59.93% |
| Acute Oral Toxicity (c) | I | 0.5392 | 53.92% |
| Estrogen receptor binding | - | 0.6228 | 62.28% |
| Androgen receptor binding | - | 0.5736 | 57.36% |
| Thyroid receptor binding | - | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | + | 0.6814 | 68.14% |
| Aromatase binding | - | 0.5609 | 56.09% |
| PPAR gamma | - | 0.7647 | 76.47% |
| Honey bee toxicity | - | 0.9001 | 90.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 97.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.49% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.18% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.64% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.10% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.29% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.93% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.72% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.53% | 93.40% |
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 | 78074869 |
| LOTUS | LTS0183095 |
| wikiData | Q103819062 |