6,7-Dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromone
| Internal ID | f753780c-c374-4923-b28a-27385b68600a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (6S,7R)-6,7-dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O4/c18-14-8-12(7-6-11-4-2-1-3-5-11)21-17-10-16(20)15(19)9-13(14)17/h1-5,8,15-16,19-20H,6-7,9-10H2/t15-,16+/m0/s1 |
| InChI Key | KWVBDMMXVYZIIS-JKSUJKDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O4 |
| Molecular Weight | 286.32 g/mol |
| Exact Mass | 286.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 626236-07-5 |
| orb1941494 |
| HY-N10752 |
| CS-0634410 |
| G88947 |
| (6S,7R)-6,7-dihydroxy-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9308 | 93.08% |
| Caco-2 | - | 0.7590 | 75.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7902 | 79.02% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6910 | 69.10% |
| P-glycoprotein inhibitior | - | 0.7565 | 75.65% |
| P-glycoprotein substrate | - | 0.7831 | 78.31% |
| CYP3A4 substrate | - | 0.5462 | 54.62% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.7807 | 78.07% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.7081 | 70.81% |
| CYP2D6 inhibition | - | 0.8767 | 87.67% |
| CYP1A2 inhibition | + | 0.5269 | 52.69% |
| CYP2C8 inhibition | - | 0.8113 | 81.13% |
| CYP inhibitory promiscuity | - | 0.9371 | 93.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8755 | 87.55% |
| Skin irritation | - | 0.6810 | 68.10% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4754 | 47.54% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.7261 | 72.61% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8566 | 85.66% |
| Acute Oral Toxicity (c) | III | 0.5639 | 56.39% |
| Estrogen receptor binding | + | 0.6638 | 66.38% |
| Androgen receptor binding | + | 0.7165 | 71.65% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.5812 | 58.12% |
| Aromatase binding | + | 0.6227 | 62.27% |
| PPAR gamma | + | 0.8128 | 81.28% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9012 | 90.12% |
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 | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.86% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.27% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.17% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.34% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.53% | 95.50% |
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