[7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | f3791372-00b4-47e4-840f-78a04db22c0f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O8/c1-10-4-13(23)8-16(24)18(10)20(26)29-19-15-9-28-14(5-11(2)22)6-12(15)7-17(25)21(19,3)27/h4,6-8,11,15,19,22-24,27H,5,9H2,1-3H3 |
| InChI Key | WKBBEOYRGCTFKF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O8 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/068c7810-8653-11ee-91b3-e3329043fa26.jpg "2D Structure of [7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9162 | 91.62% |
| Caco-2 | - | 0.6009 | 60.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6979 | 69.79% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6449 | 64.49% |
| P-glycoprotein inhibitior | - | 0.5983 | 59.83% |
| P-glycoprotein substrate | - | 0.6061 | 60.61% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.6869 | 68.69% |
| CYP2C9 inhibition | - | 0.6513 | 65.13% |
| CYP2C19 inhibition | - | 0.6916 | 69.16% |
| CYP2D6 inhibition | - | 0.8573 | 85.73% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5240 | 52.40% |
| CYP inhibitory promiscuity | - | 0.6338 | 63.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4089 | 40.89% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6430 | 64.30% |
| skin sensitisation | - | 0.7947 | 79.47% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | III | 0.4468 | 44.68% |
| Estrogen receptor binding | + | 0.8999 | 89.99% |
| Androgen receptor binding | + | 0.6800 | 68.00% |
| Thyroid receptor binding | + | 0.5758 | 57.58% |
| Glucocorticoid receptor binding | + | 0.8117 | 81.17% |
| Aromatase binding | + | 0.7085 | 70.85% |
| PPAR gamma | + | 0.6069 | 60.69% |
| Honey bee toxicity | - | 0.8194 | 81.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 98.93% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.56% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.93% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.93% | 97.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.71% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.74% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.23% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.76% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.28% | 93.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.93% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.41% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.15% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163063568 |
| LOTUS | LTS0153485 |
| wikiData | Q104200292 |