[7-hydroxy-7-methyl-6-oxo-3-(3-oxoprop-1-enyl)-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | f2923fb4-0ee1-4ece-946c-b5bc10eccadb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [7-hydroxy-7-methyl-6-oxo-3-(3-oxoprop-1-enyl)-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC2C3COC(=CC3=CC(=O)C2(C)O)C=CC=O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)OC2C3COC(=CC3=CC(=O)C2(C)O)C=CC=O)O)O |
| InChI | InChI=1S/C21H20O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-19-15-10-28-14(4-3-5-22)7-12(15)8-17(25)21(19,2)27/h3-9,15,19,23-24,27H,10H2,1-2H3 |
| InChI Key | OKIVTNBUGXLXFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O8 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-7-methyl-6-oxo-3-(3-oxoprop-1-enyl)-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/14dc7b80-85ff-11ee-898d-155f0e88b420.jpg "2D Structure of [7-hydroxy-7-methyl-6-oxo-3-(3-oxoprop-1-enyl)-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8976 | 89.76% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7312 | 73.12% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5651 | 56.51% |
| P-glycoprotein inhibitior | - | 0.5604 | 56.04% |
| P-glycoprotein substrate | - | 0.6157 | 61.57% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.8235 | 82.35% |
| CYP2C9 inhibition | + | 0.7259 | 72.59% |
| CYP2C19 inhibition | + | 0.5108 | 51.08% |
| CYP2D6 inhibition | - | 0.7871 | 78.71% |
| CYP1A2 inhibition | + | 0.6348 | 63.48% |
| CYP2C8 inhibition | + | 0.6219 | 62.19% |
| CYP inhibitory promiscuity | + | 0.6801 | 68.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.6608 | 66.08% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3682 | 36.82% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7477 | 74.77% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7241 | 72.41% |
| Acute Oral Toxicity (c) | III | 0.4260 | 42.60% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.7486 | 74.86% |
| Thyroid receptor binding | - | 0.4908 | 49.08% |
| Glucocorticoid receptor binding | + | 0.7353 | 73.53% |
| Aromatase binding | + | 0.5958 | 59.58% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.7652 | 76.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 | 99.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.34% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.27% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.81% | 96.12% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.61% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.01% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.99% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.48% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.00% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.76% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.72% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.10% | 82.38% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.78% | 94.42% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.18% | 92.94% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.70% | 95.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.32% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.08% | 94.00% |
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 | 162898449 |
| LOTUS | LTS0163845 |
| wikiData | Q104193453 |