3,4,5,6,8-Pentadeuterio-7-hydroxychromen-2-one
| Internal ID | dee35d96-97f1-444f-8a03-4a55a9b713a1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one |
| SMILES (Canonical) | C1=CC(=CC2=C1C=CC(=O)O2)O |
| SMILES (Isomeric) | [2H]C1=C(C(=C(C2=C1C(=C(C(=O)O2)[2H])[2H])[2H])O)[2H] |
| InChI | InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H/i1D,2D,3D,4D,5D |
| InChI Key | ORHBXUUXSCNDEV-RALIUCGRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H6O3 |
| Molecular Weight | 167.17 g/mol |
| Exact Mass | 167.063077779 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 1215373-23-1 |
| 7-Hydroxy Coumarin-d5 |
| 3,4,5,6,8-pentadeuterio-7-hydroxychromen-2-one |
| 7-hydroxycoumarin-d5 |
| 7-Hydroxy Coumarin D5 |
| 7-Hydroxy-2-chromenone-d5 |
| HY-N0573S |
| DTXSID30670078 |
| 7-hydroxy(?H?)-2H-chromen-2-one |
| 7-Hydroxy-2H-1-benzopyran-2-one-d5 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | - | 0.5225 | 52.25% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7085 | 70.85% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein substrate | - | 0.9563 | 95.63% |
| CYP3A4 substrate | - | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 0.8392 | 83.92% |
| CYP2D6 substrate | - | 0.8390 | 83.90% |
| CYP3A4 inhibition | - | 0.9359 | 93.59% |
| CYP2C9 inhibition | - | 0.6338 | 63.38% |
| CYP2C19 inhibition | - | 0.7345 | 73.45% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | + | 0.6661 | 66.61% |
| CYP2C8 inhibition | - | 0.9612 | 96.12% |
| CYP inhibitory promiscuity | - | 0.8709 | 87.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.5743 | 57.43% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | + | 0.9247 | 92.47% |
| Skin irritation | + | 0.8347 | 83.47% |
| Skin corrosion | - | 0.9933 | 99.33% |
| Ames mutagenesis | - | 0.6464 | 64.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8139 | 81.39% |
| Micronuclear | + | 0.8618 | 86.18% |
| Hepatotoxicity | + | 0.6825 | 68.25% |
| skin sensitisation | - | 0.7146 | 71.46% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | II | 0.5369 | 53.69% |
| Estrogen receptor binding | + | 0.7222 | 72.22% |
| Androgen receptor binding | - | 0.7928 | 79.28% |
| Thyroid receptor binding | - | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | - | 0.6711 | 67.11% |
| PPAR gamma | + | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9367 | 93.67% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
24.9 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
45.1 nM |
Ki |
via Super-PRED
|
| CHEMBL1293200 | Q43570 | Zn finger protein |
754 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.50% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.25% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.03% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.95% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.98% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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