(2S,3S)-3,7-Dihydroxy-2,5-dimethyl-chroman-4-one
| Internal ID | 1508e462-9701-45ee-87b8-a22dcc3dbd94 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (2S,3S)-3,7-dihydroxy-2,5-dimethyl-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1C(C(=O)C2=C(O1)C=C(C=C2C)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H](C(=O)C2=C(O1)C=C(C=C2C)O)O |
| InChI | InChI=1S/C11H12O4/c1-5-3-7(12)4-8-9(5)11(14)10(13)6(2)15-8/h3-4,6,10,12-13H,1-2H3/t6-,10-/m0/s1 |
| InChI Key | HDDQEGDZAOVCOV-WKEGUHRASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H12O4 |
| Molecular Weight | 208.21 g/mol |
| Exact Mass | 208.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.6299 | 62.99% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7650 | 76.50% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9060 | 90.60% |
| OATP1B3 inhibitior | + | 0.9798 | 97.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein substrate | - | 0.9464 | 94.64% |
| CYP3A4 substrate | - | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7937 | 79.37% |
| CYP3A4 inhibition | - | 0.6912 | 69.12% |
| CYP2C9 inhibition | + | 0.5192 | 51.92% |
| CYP2C19 inhibition | - | 0.5761 | 57.61% |
| CYP2D6 inhibition | - | 0.8550 | 85.50% |
| CYP1A2 inhibition | + | 0.9696 | 96.96% |
| CYP2C8 inhibition | - | 0.8996 | 89.96% |
| CYP inhibitory promiscuity | + | 0.5198 | 51.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6617 | 66.17% |
| Eye corrosion | - | 0.9481 | 94.81% |
| Eye irritation | + | 0.8756 | 87.56% |
| Skin irritation | + | 0.6024 | 60.24% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7452 | 74.52% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7186 | 71.86% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5815 | 58.15% |
| Acute Oral Toxicity (c) | III | 0.6168 | 61.68% |
| Estrogen receptor binding | - | 0.7263 | 72.63% |
| Androgen receptor binding | - | 0.5396 | 53.96% |
| Thyroid receptor binding | - | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | - | 0.5757 | 57.57% |
| Aromatase binding | - | 0.8247 | 82.47% |
| PPAR gamma | - | 0.7445 | 74.45% |
| Honey bee toxicity | - | 0.9390 | 93.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8305 | 83.05% |
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 | 93.08% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.98% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.58% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.20% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.47% | 93.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.21% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.56% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.96% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.01% | 93.40% |
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 | 102170002 |
| LOTUS | LTS0045223 |
| wikiData | Q77519071 |