(1S,3S)-3-heptyl-1,6,8-trihydroxy-3,4-dihydro-1H-isochromene-7-carboxylic acid
| Internal ID | c8f48733-c38b-4661-9bf9-dd02f82000b4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (1S,3S)-3-heptyl-1,6,8-trihydroxy-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | CCCCCCCC1CC2=CC(=C(C(=C2C(O1)O)O)C(=O)O)O |
| SMILES (Isomeric) | CCCCCCC[C@H]1CC2=CC(=C(C(=C2[C@H](O1)O)O)C(=O)O)O |
| InChI | InChI=1S/C17H24O6/c1-2-3-4-5-6-7-11-8-10-9-12(18)14(16(20)21)15(19)13(10)17(22)23-11/h9,11,17-19,22H,2-8H2,1H3,(H,20,21)/t11-,17-/m0/s1 |
| InChI Key | PTQJWIMJHPBXTF-GTNSWQLSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O6 |
| Molecular Weight | 324.40 g/mol |
| Exact Mass | 324.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| BDBM50495519 |
| CJ-12,373 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9253 | 92.53% |
| Caco-2 | - | 0.6567 | 65.67% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Plasma membrane | 0.4631 | 46.31% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8784 | 87.84% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9281 | 92.81% |
| P-glycoprotein inhibitior | - | 0.8751 | 87.51% |
| P-glycoprotein substrate | - | 0.7123 | 71.23% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6216 | 62.16% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | + | 0.7030 | 70.30% |
| CYP2C9 inhibition | - | 0.8003 | 80.03% |
| CYP2C19 inhibition | - | 0.5528 | 55.28% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | + | 0.6128 | 61.28% |
| CYP2C8 inhibition | - | 0.5911 | 59.11% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7402 | 74.02% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.4823 | 48.23% |
| Skin irritation | - | 0.5938 | 59.38% |
| Skin corrosion | - | 0.8880 | 88.80% |
| Ames mutagenesis | - | 0.7232 | 72.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6258 | 62.58% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5948 | 59.48% |
| skin sensitisation | - | 0.7711 | 77.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7923 | 79.23% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7418 | 74.18% |
| Acute Oral Toxicity (c) | III | 0.4290 | 42.90% |
| Estrogen receptor binding | + | 0.8378 | 83.78% |
| Androgen receptor binding | + | 0.5772 | 57.72% |
| Thyroid receptor binding | + | 0.6360 | 63.60% |
| Glucocorticoid receptor binding | + | 0.7422 | 74.22% |
| Aromatase binding | - | 0.5795 | 57.95% |
| PPAR gamma | + | 0.8219 | 82.19% |
| Honey bee toxicity | - | 0.9797 | 97.97% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6525 | 65.25% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.07% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.17% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.21% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.54% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.22% | 95.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.45% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.20% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.37% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9927270 |
| LOTUS | LTS0086291 |
| wikiData | Q77424006 |