1,6,8-trihydroxy-3-(6-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
| Internal ID | 160448d6-572d-489e-bcf7-63c5462f4ad6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 1,6,8-trihydroxy-3-(6-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-9(18)5-3-2-4-6-11-7-10-8-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h8-9,11,17-20,23H,2-7H2,1H3,(H,21,22) |
| InChI Key | YULTUTUKMKNZHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9328 | 93.28% |
| Caco-2 | - | 0.7104 | 71.04% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6679 | 66.79% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.8945 | 89.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein inhibitior | - | 0.8703 | 87.03% |
| P-glycoprotein substrate | - | 0.6552 | 65.52% |
| CYP3A4 substrate | + | 0.5607 | 56.07% |
| CYP2C9 substrate | - | 0.8103 | 81.03% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | + | 0.6263 | 62.63% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.7857 | 78.57% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | + | 0.5171 | 51.71% |
| CYP2C8 inhibition | - | 0.8079 | 80.79% |
| CYP inhibitory promiscuity | - | 0.8768 | 87.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7153 | 71.53% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7630 | 76.30% |
| Skin irritation | - | 0.5859 | 58.59% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5410 | 54.10% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8166 | 81.66% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8112 | 81.12% |
| Acute Oral Toxicity (c) | III | 0.4136 | 41.36% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.5292 | 52.92% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.6547 | 65.47% |
| Aromatase binding | - | 0.5272 | 52.72% |
| PPAR gamma | + | 0.6714 | 67.14% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 98.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.15% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063425 |
| LOTUS | LTS0167887 |
| wikiData | Q104202102 |