[7-hydroxy-3-(3-hydroxybut-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | db0dcc3b-3c1f-4adf-8c92-12f7f3910478 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [7-hydroxy-3-(3-hydroxybut-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O8/c1-11-6-14(24)9-17(25)19(11)21(27)30-20-16-10-29-15(5-4-12(2)23)7-13(16)8-18(26)22(20,3)28/h4-9,12,16,20,23-25,28H,10H2,1-3H3 |
| InChI Key | QNOKACNOBYOPFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-3-(3-hydroxybut-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/03f8b140-869a-11ee-ae0a-1fedad88e343.jpg "2D Structure of [7-hydroxy-3-(3-hydroxybut-1-enyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9025 | 90.25% |
| Caco-2 | - | 0.6992 | 69.92% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6999 | 69.99% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8798 | 87.98% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6930 | 69.30% |
| P-glycoprotein inhibitior | - | 0.5510 | 55.10% |
| P-glycoprotein substrate | - | 0.6211 | 62.11% |
| CYP3A4 substrate | + | 0.6579 | 65.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8937 | 89.37% |
| CYP3A4 inhibition | - | 0.8559 | 85.59% |
| CYP2C9 inhibition | + | 0.6278 | 62.78% |
| CYP2C19 inhibition | - | 0.5438 | 54.38% |
| CYP2D6 inhibition | - | 0.8379 | 83.79% |
| CYP1A2 inhibition | + | 0.7092 | 70.92% |
| CYP2C8 inhibition | + | 0.5998 | 59.98% |
| CYP inhibitory promiscuity | + | 0.6337 | 63.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.6590 | 65.90% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4305 | 43.05% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6305 | 63.05% |
| skin sensitisation | - | 0.7651 | 76.51% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7673 | 76.73% |
| Acute Oral Toxicity (c) | III | 0.4459 | 44.59% |
| Estrogen receptor binding | + | 0.8426 | 84.26% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.6915 | 69.15% |
| Glucocorticoid receptor binding | + | 0.8146 | 81.46% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.7163 | 71.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.17% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.99% | 96.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.68% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.77% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.43% | 85.31% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.16% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.48% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.13% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.19% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.16% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.74% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.44% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.28% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.46% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.58% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.05% | 90.24% |
| CHEMBL3194 | P02766 | Transthyretin | 80.51% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162818709 |
| LOTUS | LTS0101996 |
| wikiData | Q104195999 |