[3,4,5-Trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 3ca2fb18-363b-438f-bb78-eba8b68ca049 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O12/c25-13-5-1-11(9-14(13)26)2-7-17(27)33-10-16-19(29)21(31)22(32)24(35-16)34-15-6-3-12-4-8-18(28)36-23(12)20(15)30/h1-9,16,19,21-22,24-26,29-32H,10H2 |
| InChI Key | NRXBNSBNWUANMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H22O12 |
| Molecular Weight | 502.40 g/mol |
| Exact Mass | 502.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.35 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e448a1b0-8706-11ee-9d0f-27f55e0063f3.jpg "2D Structure of [3,4,5-Trihydroxy-6-(8-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5539 | 55.39% |
| Caco-2 | - | 0.9072 | 90.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5170 | 51.70% |
| OATP2B1 inhibitior | - | 0.6939 | 69.39% |
| OATP1B1 inhibitior | + | 0.8953 | 89.53% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5813 | 58.13% |
| P-glycoprotein inhibitior | - | 0.5407 | 54.07% |
| P-glycoprotein substrate | - | 0.8049 | 80.49% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.8543 | 85.43% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.9250 | 92.50% |
| CYP2C8 inhibition | + | 0.7403 | 74.03% |
| CYP inhibitory promiscuity | - | 0.8420 | 84.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5160 | 51.60% |
| Micronuclear | + | 0.6792 | 67.92% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9541 | 95.41% |
| Acute Oral Toxicity (c) | III | 0.4534 | 45.34% |
| Estrogen receptor binding | + | 0.7487 | 74.87% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | + | 0.5553 | 55.53% |
| PPAR gamma | + | 0.7187 | 71.87% |
| Honey bee toxicity | - | 0.8084 | 80.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9590 | 95.90% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.66% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.22% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.35% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.64% | 80.78% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.90% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.23% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.32% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.36% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.63% | 89.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.96% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.63% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.52% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.67% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.66% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.36% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73880593 |
| LOTUS | LTS0160831 |
| wikiData | Q105184881 |