3-Hepta-1,3,5-trienyl-8-hydroxy-6-(hydroxymethyl)-5-methyl-3,4-dihydroisochromen-1-one
| Internal ID | ed9e7df2-c275-4298-a350-d4d5b60fe9bc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 3-hepta-1,3,5-trienyl-8-hydroxy-6-(hydroxymethyl)-5-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O4/c1-3-4-5-6-7-8-14-10-15-12(2)13(11-19)9-16(20)17(15)18(21)22-14/h3-9,14,19-20H,10-11H2,1-2H3 |
| InChI Key | SONKWOUSGMELKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O4 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9679 | 96.79% |
| Caco-2 | - | 0.5618 | 56.18% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7672 | 76.72% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.8249 | 82.49% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4819 | 48.19% |
| P-glycoprotein inhibitior | - | 0.8058 | 80.58% |
| P-glycoprotein substrate | - | 0.8206 | 82.06% |
| CYP3A4 substrate | + | 0.5583 | 55.83% |
| CYP2C9 substrate | - | 0.5650 | 56.50% |
| CYP2D6 substrate | - | 0.8463 | 84.63% |
| CYP3A4 inhibition | - | 0.6602 | 66.02% |
| CYP2C9 inhibition | - | 0.7156 | 71.56% |
| CYP2C19 inhibition | - | 0.6201 | 62.01% |
| CYP2D6 inhibition | - | 0.8378 | 83.78% |
| CYP1A2 inhibition | - | 0.5185 | 51.85% |
| CYP2C8 inhibition | - | 0.7342 | 73.42% |
| CYP inhibitory promiscuity | - | 0.5055 | 50.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.7534 | 75.34% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.7445 | 74.45% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4204 | 42.04% |
| Micronuclear | - | 0.6026 | 60.26% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8024 | 80.24% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7153 | 71.53% |
| Acute Oral Toxicity (c) | I | 0.4070 | 40.70% |
| Estrogen receptor binding | + | 0.6456 | 64.56% |
| Androgen receptor binding | + | 0.7028 | 70.28% |
| Thyroid receptor binding | - | 0.6016 | 60.16% |
| Glucocorticoid receptor binding | - | 0.4945 | 49.45% |
| Aromatase binding | + | 0.5508 | 55.08% |
| PPAR gamma | + | 0.7115 | 71.15% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 | 99.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.91% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.66% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.08% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.47% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.45% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.47% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.62% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064204 |
| LOTUS | LTS0028915 |
| wikiData | Q105257057 |