3-(Penta-1,3-dien-1-YL)-3,4-dihydro-1H-2-benzopyran-4,8-diol
| Internal ID | f8c86e8c-a64e-4ef7-9194-f187770edc97 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 3-penta-1,3-dienyl-3,4-dihydro-1H-isochromene-4,8-diol |
| SMILES (Canonical) | CC=CC=CC1C(C2=C(CO1)C(=CC=C2)O)O |
| SMILES (Isomeric) | CC=CC=CC1C(C2=C(CO1)C(=CC=C2)O)O |
| InChI | InChI=1S/C14H16O3/c1-2-3-4-8-13-14(16)10-6-5-7-12(15)11(10)9-17-13/h2-8,13-16H,9H2,1H3 |
| InChI Key | CYLYMTRKWBRVFY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID30769350 |
| 3-(PENTA-1,3-DIEN-1-YL)-3,4-DIHYDRO-1H-2-BENZOPYRAN-4,8-DIOL |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.6341 | 63.41% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7081 | 70.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9809 | 98.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | - | 0.9681 | 96.81% |
| P-glycoprotein substrate | - | 0.8189 | 81.89% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.7062 | 70.62% |
| CYP3A4 inhibition | - | 0.9070 | 90.70% |
| CYP2C9 inhibition | + | 0.6388 | 63.88% |
| CYP2C19 inhibition | + | 0.7968 | 79.68% |
| CYP2D6 inhibition | - | 0.8061 | 80.61% |
| CYP1A2 inhibition | + | 0.9028 | 90.28% |
| CYP2C8 inhibition | + | 0.4626 | 46.26% |
| CYP inhibitory promiscuity | + | 0.6976 | 69.76% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5586 | 55.86% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.7630 | 76.30% |
| Skin irritation | - | 0.5410 | 54.10% |
| Skin corrosion | - | 0.8840 | 88.40% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5391 | 53.91% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6830 | 68.30% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7308 | 73.08% |
| Acute Oral Toxicity (c) | III | 0.4505 | 45.05% |
| Estrogen receptor binding | - | 0.4869 | 48.69% |
| Androgen receptor binding | - | 0.6162 | 61.62% |
| Thyroid receptor binding | - | 0.5089 | 50.89% |
| Glucocorticoid receptor binding | - | 0.5749 | 57.49% |
| Aromatase binding | - | 0.6282 | 62.82% |
| PPAR gamma | + | 0.7170 | 71.70% |
| Honey bee toxicity | - | 0.9450 | 94.50% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5366 | 53.66% |
| Fish aquatic toxicity | + | 0.8484 | 84.84% |
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 | 95.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.50% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.26% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.96% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.06% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.50% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71342613 |
| LOTUS | LTS0251783 |
| wikiData | Q82728449 |