7-hydroxy-5-[(2R)-2-hydroxypropyl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one
| Internal ID | 42dcd5ce-90d9-45f4-9ce7-b5b755b12c1c |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-5-[(2R)-2-hydroxypropyl]-6,8-dimethyl-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)C)O)C)OC2=O |
| SMILES (Isomeric) | CC1CC(=O)C=C(O1)C2=CC3=C(C(=C(C(=C3C[C@@H](C)O)C)O)C)OC2=O |
| InChI | InChI=1S/C20H22O6/c1-9(21)5-14-11(3)18(23)12(4)19-15(14)8-16(20(24)26-19)17-7-13(22)6-10(2)25-17/h7-10,21,23H,5-6H2,1-4H3/t9-,10?/m1/s1 |
| InChI Key | PAZCIVIYYSBMOW-YHMJZVADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.76 |
| 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]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/b3685bc0-861c-11ee-b861-ab63c0f57be3.jpg "2D Structure of 7-hydroxy-5-[(2R)-2-hydroxypropyl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.6295 | 62.95% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7232 | 72.32% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.7805 | 78.05% |
| OATP1B3 inhibitior | + | 0.9034 | 90.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7580 | 75.80% |
| P-glycoprotein inhibitior | - | 0.6118 | 61.18% |
| P-glycoprotein substrate | + | 0.5133 | 51.33% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | + | 0.6313 | 63.13% |
| CYP2D6 substrate | - | 0.8460 | 84.60% |
| CYP3A4 inhibition | - | 0.8846 | 88.46% |
| CYP2C9 inhibition | - | 0.5999 | 59.99% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9015 | 90.15% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.7671 | 76.71% |
| CYP inhibitory promiscuity | - | 0.7250 | 72.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.4960 | 49.60% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8009 | 80.09% |
| Skin irritation | - | 0.7304 | 73.04% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5791 | 57.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5445 | 54.45% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9616 | 96.16% |
| Acute Oral Toxicity (c) | I | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.6546 | 65.46% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | - | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.7956 | 79.56% |
| Aromatase binding | + | 0.6553 | 65.53% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.8475 | 84.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 98.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.41% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.42% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.74% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.15% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.06% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.35% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.78% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.34% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.10% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.91% | 96.61% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.45% | 93.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.66% | 90.00% |
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 | 101997995 |
| LOTUS | LTS0262480 |
| wikiData | Q105204969 |