4,4a,5,6,7-hexahydro-3-hydroxy-6-(1',2'-dihydroxy-1'-methylethyl)-4-methyl-2(3H)-naphthalenone
| Internal ID | c45e6ca1-06c5-40ba-86ec-7ecd434aeba3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 6-(1,2-dihydroxypropan-2-yl)-3-hydroxy-4-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22O4/c1-8-11-6-10(14(2,18)7-15)4-3-9(11)5-12(16)13(8)17/h5,8,10-11,13,15,17-18H,3-4,6-7H2,1-2H3 |
| InChI Key | YARSTGAEKZQRNL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H22O4 |
| Molecular Weight | 254.32 g/mol |
| Exact Mass | 254.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | - | 0.5978 | 59.78% |
| Blood Brain Barrier | - | 0.5679 | 56.79% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8732 | 87.32% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5582 | 55.82% |
| BSEP inhibitior | - | 0.8827 | 88.27% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.5473 | 54.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.7851 | 78.51% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.8825 | 88.25% |
| CYP2C8 inhibition | - | 0.8467 | 84.67% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7195 | 71.95% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9779 | 97.79% |
| Skin irritation | - | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6874 | 68.74% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.8462 | 84.62% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8036 | 80.36% |
| Acute Oral Toxicity (c) | III | 0.6384 | 63.84% |
| Estrogen receptor binding | - | 0.5630 | 56.30% |
| Androgen receptor binding | - | 0.5064 | 50.64% |
| Thyroid receptor binding | + | 0.6302 | 63.02% |
| Glucocorticoid receptor binding | + | 0.8714 | 87.14% |
| Aromatase binding | - | 0.6012 | 60.12% |
| PPAR gamma | - | 0.7455 | 74.55% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 99.05% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.35% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.67% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.66% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.19% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.40% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.05% | 96.43% |
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 | 100929372 |
| LOTUS | LTS0119149 |
| wikiData | Q77377386 |