(3R)-10,12-dihydroxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
| Internal ID | 820b7a2d-667f-445d-82cb-c60b2eb80221 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-10,12-dihydroxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O4/c1-9-5-3-2-4-6-10-7-11(15)8-12(16)13(10)14(17)18-9/h7-9,15-16H,2-6H2,1H3/t9-/m1/s1 |
| InChI Key | CNIDCRMKWWDVSA-SECBINFHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9554 | 95.54% |
| Caco-2 | + | 0.8746 | 87.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5774 | 57.74% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9546 | 95.46% |
| P-glycoprotein inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | + | 0.5259 | 52.59% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | + | 0.7057 | 70.57% |
| CYP2C9 inhibition | - | 0.8268 | 82.68% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | + | 0.8009 | 80.09% |
| CYP2C8 inhibition | - | 0.7359 | 73.59% |
| CYP inhibitory promiscuity | - | 0.8857 | 88.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.7098 | 70.98% |
| Eye corrosion | - | 0.9686 | 96.86% |
| Eye irritation | + | 0.5823 | 58.23% |
| Skin irritation | - | 0.5253 | 52.53% |
| Skin corrosion | - | 0.8882 | 88.82% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4774 | 47.74% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.7511 | 75.11% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7562 | 75.62% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6174 | 61.74% |
| Acute Oral Toxicity (c) | III | 0.5077 | 50.77% |
| Estrogen receptor binding | + | 0.8960 | 89.60% |
| Androgen receptor binding | + | 0.7812 | 78.12% |
| Thyroid receptor binding | - | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.7251 | 72.51% |
| Aromatase binding | - | 0.6186 | 61.86% |
| PPAR gamma | + | 0.7733 | 77.33% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 96.80% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.74% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.66% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.84% | 93.99% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.01% | 96.12% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.33% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.83% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.65% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.40% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.78% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.03% | 96.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.89% | 82.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.94% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
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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| PubChem | 146684216 |
| LOTUS | LTS0273207 |
| wikiData | Q104965827 |