2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid
| Internal ID | 79cb1200-8d2f-4c7f-ac1a-459f5d6d069b |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1C=CC2=CC3=C(C4=CC(=C(C=C4C(O3)CC(=O)O)O)O)C(=O)O2)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C=CC2=CC3=C(C4=CC(=C(C=C4C(O3)CC(=O)O)O)O)C(=O)O2)O)O |
| InChI | InChI=1S/C22H16O9/c23-14-4-2-10(5-15(14)24)1-3-11-6-19-21(22(29)30-11)13-8-17(26)16(25)7-12(13)18(31-19)9-20(27)28/h1-8,18,23-26H,9H2,(H,27,28) |
| InChI Key | ZWCIXZKNLVQESJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H16O9 |
| Molecular Weight | 424.40 g/mol |
| Exact Mass | 424.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a4418480-85cf-11ee-9af9-7589046885ce.jpg "2D Structure of 2-[3-[2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxy-1-oxo-6H-pyrano[4,3-c]isochromen-6-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8625 | 86.25% |
| Caco-2 | - | 0.9346 | 93.46% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5971 | 59.71% |
| OATP2B1 inhibitior | + | 0.5655 | 56.55% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4548 | 45.48% |
| P-glycoprotein inhibitior | - | 0.4727 | 47.27% |
| P-glycoprotein substrate | - | 0.7243 | 72.43% |
| CYP3A4 substrate | + | 0.5357 | 53.57% |
| CYP2C9 substrate | + | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | - | 0.8257 | 82.57% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | - | 0.8956 | 89.56% |
| CYP2D6 inhibition | - | 0.9093 | 90.93% |
| CYP1A2 inhibition | - | 0.9574 | 95.74% |
| CYP2C8 inhibition | + | 0.6508 | 65.08% |
| CYP inhibitory promiscuity | - | 0.9488 | 94.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5879 | 58.79% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7270 | 72.70% |
| Skin irritation | - | 0.6265 | 62.65% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5762 | 57.62% |
| Micronuclear | + | 0.8118 | 81.18% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.6961 | 69.61% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8611 | 86.11% |
| Acute Oral Toxicity (c) | II | 0.4552 | 45.52% |
| Estrogen receptor binding | + | 0.8214 | 82.14% |
| Androgen receptor binding | + | 0.8969 | 89.69% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.6887 | 68.87% |
| Aromatase binding | - | 0.5729 | 57.29% |
| PPAR gamma | + | 0.7374 | 73.74% |
| Honey bee toxicity | - | 0.9000 | 90.00% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9462 | 94.62% |
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 | 99.53% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.81% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.12% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.40% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.72% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 84.52% | 80.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.39% | 96.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.65% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.13% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75990277 |
| LOTUS | LTS0056064 |
| wikiData | Q104202852 |