7-(6,8-Dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)heptanoic acid
| Internal ID | eb02ea42-acf7-471b-a7bf-43e3540dea4e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 7-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-10-12-8-11(6-4-2-3-5-7-15(20)21)23-17(22)16(12)14(19)9-13(10)18/h9,11,18-19H,2-8H2,1H3,(H,20,21) |
| InChI Key | SIHRNXQQXCSLEU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8828 | 88.28% |
| Caco-2 | + | 0.5503 | 55.03% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7977 | 79.77% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8510 | 85.10% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.8228 | 82.28% |
| P-glycoprotein substrate | - | 0.7771 | 77.71% |
| CYP3A4 substrate | + | 0.5181 | 51.81% |
| CYP2C9 substrate | + | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.6027 | 60.27% |
| CYP2C9 inhibition | - | 0.8933 | 89.33% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.6283 | 62.83% |
| CYP2C8 inhibition | - | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7416 | 74.16% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.5701 | 57.01% |
| Skin irritation | - | 0.6669 | 66.69% |
| Skin corrosion | - | 0.9132 | 91.32% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4846 | 48.46% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8645 | 86.45% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7402 | 74.02% |
| Acute Oral Toxicity (c) | III | 0.4670 | 46.70% |
| Estrogen receptor binding | + | 0.8568 | 85.68% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.6676 | 66.76% |
| Glucocorticoid receptor binding | + | 0.6769 | 67.69% |
| Aromatase binding | - | 0.5887 | 58.87% |
| PPAR gamma | + | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.9636 | 96.36% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.47% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.84% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.58% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.77% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.87% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.93% | 95.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.65% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163032099 |
| LOTUS | LTS0262670 |
| wikiData | Q104197327 |