[7-hydroxy-3-(3-methoxy-3-oxopropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 0133ca99-8529-401a-a876-05dee2c7b6ba |
| 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-methoxy-3-oxopropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H24O9/c1-11-6-13(23)9-16(24)19(11)21(27)31-20-15-10-30-14(4-5-18(26)29-3)7-12(15)8-17(25)22(20,2)28/h6-9,15,20,23-24,28H,4-5,10H2,1-3H3 |
| InChI Key | KLWMGGWUDBVVRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O9 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-3-(3-methoxy-3-oxopropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/49d1a070-86be-11ee-8e95-2155b95910df.jpg "2D Structure of [7-hydroxy-3-(3-methoxy-3-oxopropyl)-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9046 | 90.46% |
| Caco-2 | - | 0.7176 | 71.76% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8155 | 81.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | + | 0.5904 | 59.04% |
| P-glycoprotein substrate | + | 0.5162 | 51.62% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.8727 | 87.27% |
| CYP2C9 inhibition | - | 0.8440 | 84.40% |
| CYP2C19 inhibition | - | 0.7339 | 73.39% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | + | 0.6175 | 61.75% |
| CYP2C8 inhibition | + | 0.7026 | 70.26% |
| CYP inhibitory promiscuity | - | 0.6907 | 69.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7192 | 71.92% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.6992 | 69.92% |
| Skin corrosion | - | 0.9535 | 95.35% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3923 | 39.23% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8697 | 86.97% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.3835 | 38.35% |
| Estrogen receptor binding | + | 0.8597 | 85.97% |
| Androgen receptor binding | + | 0.6711 | 67.11% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.7827 | 78.27% |
| Aromatase binding | + | 0.7328 | 73.28% |
| PPAR gamma | + | 0.5955 | 59.55% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 | 99.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.16% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.96% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.30% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.22% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.26% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.80% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.67% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.47% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.18% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162818708 |
| LOTUS | LTS0155490 |
| wikiData | Q104170404 |