3'-Hydroxy Warfarin
| Internal ID | 28f1d272-b5ed-4ffa-b0b3-8465e6169cb7 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 4-hydroxycoumarins |
| IUPAC Name | 4-hydroxy-3-[1-(3-hydroxyphenyl)-3-oxobutyl]chromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16O5/c1-11(20)9-15(12-5-4-6-13(21)10-12)17-18(22)14-7-2-3-8-16(14)24-19(17)23/h2-8,10,15,21-22H,9H2,1H3 |
| InChI Key | DDKYQGKCKYAWAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16O5 |
| Molecular Weight | 324.30 g/mol |
| Exact Mass | 324.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 30992-81-5 |
| 4-HYDROXY-3-[1-(3-HYDROXYPHENYL)-3-OXOBUTYL]CHROMEN-2-ONE |
| 2H-1-Benzopyran-2-one, 4-hydroxy-3-[1-(3-hydroxyphenyl)-3-oxobutyl]- |
| AKOS030239607 |
| FT-0670231 |
| 3 inverted exclamation mark -Hydroxy Warfarin |
| (S)-3 inverted exclamation mark -Hydroxy Warfarin |
| J-018216 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8714 | 87.14% |
| Caco-2 | + | 0.6658 | 66.58% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 0.6139 | 61.39% |
| OATP1B1 inhibitior | + | 0.9165 | 91.65% |
| OATP1B3 inhibitior | + | 0.9755 | 97.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6669 | 66.69% |
| P-glycoprotein inhibitior | - | 0.8236 | 82.36% |
| P-glycoprotein substrate | - | 0.6352 | 63.52% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | + | 0.8045 | 80.45% |
| CYP2C19 inhibition | - | 0.8841 | 88.41% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.7524 | 75.24% |
| CYP2C8 inhibition | - | 0.9341 | 93.41% |
| CYP inhibitory promiscuity | - | 0.8343 | 83.43% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.5991 | 59.91% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.9352 | 93.52% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6139 | 61.39% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8899 | 88.99% |
| skin sensitisation | - | 0.9128 | 91.28% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8667 | 86.67% |
| Acute Oral Toxicity (c) | I | 0.7727 | 77.27% |
| Estrogen receptor binding | + | 0.8345 | 83.45% |
| Androgen receptor binding | + | 0.8032 | 80.32% |
| Thyroid receptor binding | - | 0.6426 | 64.26% |
| Glucocorticoid receptor binding | - | 0.5217 | 52.17% |
| Aromatase binding | + | 0.5467 | 54.67% |
| PPAR gamma | + | 0.8286 | 82.86% |
| Honey bee toxicity | - | 0.9162 | 91.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.56% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.55% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.11% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.39% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.37% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.81% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.09% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.45% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54691382 |
| LOTUS | LTS0013673 |
| wikiData | Q104976476 |