7-hydroxy-5-[(2S,3S)-3-hydroxybutan-2-yl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one
| Internal ID | f7578a48-5f94-46a7-b294-b051b6859250 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-5-[(2S,3S)-3-hydroxybutan-2-yl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24O6/c1-9-6-14(23)7-17(26-9)15-8-16-18(10(2)13(5)22)11(3)19(24)12(4)20(16)27-21(15)25/h7-10,13,22,24H,6H2,1-5H3/t9?,10-,13+/m1/s1 |
| InChI Key | URRJLJGDNIKNRP-BGLCMPESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-5-[(2S,3S)-3-hydroxybutan-2-yl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/13ebce10-8580-11ee-9242-810bfa09462b.jpg "2D Structure of 7-hydroxy-5-[(2S,3S)-3-hydroxybutan-2-yl]-6,8-dimethyl-3-(2-methyl-4-oxo-2,3-dihydropyran-6-yl)chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.5776 | 57.76% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7949 | 79.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7948 | 79.48% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7559 | 75.59% |
| P-glycoprotein inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein substrate | - | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | + | 0.8168 | 81.68% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | - | 0.8586 | 85.86% |
| CYP2C9 inhibition | + | 0.5613 | 56.13% |
| CYP2C19 inhibition | - | 0.8383 | 83.83% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8853 | 88.53% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | - | 0.7033 | 70.33% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Danger | 0.4986 | 49.86% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8756 | 87.56% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6559 | 65.59% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8354 | 83.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9245 | 92.45% |
| Acute Oral Toxicity (c) | I | 0.3298 | 32.98% |
| Estrogen receptor binding | + | 0.6997 | 69.97% |
| Androgen receptor binding | + | 0.7621 | 76.21% |
| Thyroid receptor binding | - | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.7885 | 78.85% |
| Honey bee toxicity | - | 0.7776 | 77.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 97.94% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.61% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.42% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.01% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.56% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.16% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.86% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.47% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.63% | 86.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.12% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.25% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.56% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102573569 |
| LOTUS | LTS0126695 |
| wikiData | Q105277984 |