[8-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 3b19bd1e-ee62-4086-a5ac-85ab6fb61b7d |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | [8-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(27)29-21(2)17(25)8-12-7-14(4-3-5-22)28-10-15(12)19(21)26/h3-4,6-9,15,19,22-24,26H,5,10H2,1-2H3 |
| InChI Key | IBOLUJUHKDADNQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O8 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [8-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/37fb7f60-869e-11ee-bc61-d9bbdef90e16.jpg "2D Structure of [8-hydroxy-3-(3-hydroxyprop-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9057 | 90.57% |
| Caco-2 | - | 0.7526 | 75.26% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6544 | 65.44% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8538 | 85.38% |
| OATP1B3 inhibitior | + | 0.9011 | 90.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein inhibitior | - | 0.6137 | 61.37% |
| P-glycoprotein substrate | - | 0.6437 | 64.37% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8903 | 89.03% |
| CYP3A4 inhibition | - | 0.9069 | 90.69% |
| CYP2C9 inhibition | + | 0.5054 | 50.54% |
| CYP2C19 inhibition | - | 0.5964 | 59.64% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | - | 0.5235 | 52.35% |
| CYP2C8 inhibition | + | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | + | 0.5826 | 58.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9818 | 98.18% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3968 | 39.68% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7289 | 72.89% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.5996 | 59.96% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.7595 | 75.95% |
| Thyroid receptor binding | + | 0.5243 | 52.43% |
| Glucocorticoid receptor binding | + | 0.8367 | 83.67% |
| Aromatase binding | + | 0.5345 | 53.45% |
| PPAR gamma | + | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.7857 | 78.57% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9569 | 95.69% |
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 | 98.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 94.46% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.92% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.85% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.14% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.20% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.10% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.87% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.79% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.76% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.53% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 81.18% | 90.71% |
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 | 163057067 |
| LOTUS | LTS0036563 |
| wikiData | Q104168590 |