7-Hydroxy-3-(4-hydroxypentyl)-8-methoxy-3,4-dihydroisochromen-1-one
| Internal ID | 041f47ec-f4eb-490a-aacd-c12132a381ff |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 7-hydroxy-3-(4-hydroxypentyl)-8-methoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-9(16)4-3-5-11-8-10-6-7-12(17)14(19-2)13(10)15(18)20-11/h6-7,9,11,16-17H,3-5,8H2,1-2H3 |
| InChI Key | BVVXKQVJVHFVBC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | + | 0.6802 | 68.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7304 | 73.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8810 | 88.10% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.7583 | 75.83% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.7857 | 78.57% |
| CYP3A4 inhibition | - | 0.7235 | 72.35% |
| CYP2C9 inhibition | - | 0.9152 | 91.52% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | + | 0.7609 | 76.09% |
| CYP2C8 inhibition | - | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | - | 0.8786 | 87.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7437 | 74.37% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7978 | 79.78% |
| Skin irritation | - | 0.7043 | 70.43% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6941 | 69.41% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6487 | 64.87% |
| Acute Oral Toxicity (c) | III | 0.3435 | 34.35% |
| Estrogen receptor binding | + | 0.7693 | 76.93% |
| Androgen receptor binding | - | 0.5313 | 53.13% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.6181 | 61.81% |
| Aromatase binding | - | 0.5822 | 58.22% |
| PPAR gamma | + | 0.7978 | 79.78% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9674 | 96.74% |
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 | 98.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.23% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.78% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.27% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.97% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.48% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.05% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.91% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.37% | 98.75% |
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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| There are no matching plants. |
| PubChem | 78144563 |
| LOTUS | LTS0232388 |
| wikiData | Q105101670 |