7-hydroxy-5-[(2R)-2-hydroxypropyl]-8-methyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one
| Internal ID | 9563e9cd-ff92-459b-94a5-b7a646790503 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-5-[(2R)-2-hydroxypropyl]-8-methyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one |
| SMILES (Canonical) | CC1CC(=O)C=C(O1)C2=CC3=C(C(=C(C=C3CC(C)O)O)C)OC2=O |
| SMILES (Isomeric) | CC1CC(=O)C=C(O1)C2=CC3=C(C(=C(C=C3C[C@@H](C)O)O)C)OC2=O |
| InChI | InChI=1S/C19H20O6/c1-9(20)4-12-6-16(22)11(3)18-14(12)8-15(19(23)25-18)17-7-13(21)5-10(2)24-17/h6-10,20,22H,4-5H2,1-3H3/t9-,10?/m1/s1 |
| InChI Key | QOKXUEDIOODDAI-YHMJZVADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-5-[(2R)-2-hydroxypropyl]-8-methyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-5-2r-2-hydroxypropyl-8-methyl-3-2-methyl-4-oxo-23-dihydropyran-6-ylchromen-2-one.jpg "2D Structure of 7-hydroxy-5-[(2R)-2-hydroxypropyl]-8-methyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9527 | 95.27% |
| Caco-2 | + | 0.6025 | 60.25% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7683 | 76.83% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7680 | 76.80% |
| P-glycoprotein inhibitior | - | 0.6240 | 62.40% |
| P-glycoprotein substrate | - | 0.5755 | 57.55% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | + | 0.6313 | 63.13% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | + | 0.5471 | 54.71% |
| CYP2C19 inhibition | - | 0.8967 | 89.67% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.9140 | 91.40% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.6963 | 69.63% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Danger | 0.4672 | 46.72% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7518 | 75.18% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4764 | 47.64% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8480 | 84.80% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8893 | 88.93% |
| Acute Oral Toxicity (c) | I | 0.7096 | 70.96% |
| Estrogen receptor binding | + | 0.7370 | 73.70% |
| Androgen receptor binding | + | 0.6789 | 67.89% |
| Thyroid receptor binding | - | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | + | 0.7950 | 79.50% |
| Aromatase binding | + | 0.7247 | 72.47% |
| PPAR gamma | + | 0.6976 | 69.76% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.25% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.20% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.76% | 94.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.18% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.32% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.44% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.88% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.76% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.71% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.62% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101997994 |
| LOTUS | LTS0037469 |
| wikiData | Q105224954 |