1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid
| Internal ID | ec537fde-2b90-465a-8d7b-a1b1259099e1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c18-7-5-3-1-2-4-6-11-8-10-9-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h9,11,17-20,23H,1-8H2,(H,21,22) |
| InChI Key | XYOMNNRURKEWJB-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 | 2.90 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8625 | 86.25% |
| Caco-2 | - | 0.7688 | 76.88% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.8929 | 89.29% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | - | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | - | 0.7677 | 76.77% |
| P-glycoprotein substrate | - | 0.8202 | 82.02% |
| CYP3A4 substrate | - | 0.5142 | 51.42% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.6500 | 65.00% |
| CYP2C9 inhibition | - | 0.8686 | 86.86% |
| CYP2C19 inhibition | - | 0.6163 | 61.63% |
| CYP2D6 inhibition | - | 0.7914 | 79.14% |
| CYP1A2 inhibition | - | 0.6953 | 69.53% |
| CYP2C8 inhibition | - | 0.6566 | 65.66% |
| CYP inhibitory promiscuity | - | 0.8694 | 86.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7450 | 74.50% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.5561 | 55.61% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9709 | 97.09% |
| Ames mutagenesis | - | 0.6631 | 66.31% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5297 | 52.97% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6058 | 60.58% |
| skin sensitisation | - | 0.8460 | 84.60% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7335 | 73.35% |
| Acute Oral Toxicity (c) | III | 0.5574 | 55.74% |
| Estrogen receptor binding | + | 0.8246 | 82.46% |
| Androgen receptor binding | + | 0.5967 | 59.67% |
| Thyroid receptor binding | + | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | + | 0.7298 | 72.98% |
| Aromatase binding | - | 0.5475 | 54.75% |
| PPAR gamma | + | 0.8089 | 80.89% |
| Honey bee toxicity | - | 0.9516 | 95.16% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6469 | 64.69% |
| Fish aquatic toxicity | + | 0.7793 | 77.93% |
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 | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.29% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.50% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063423 |
| LOTUS | LTS0242044 |
| wikiData | Q104201463 |