(2S,3S)-2-(3,4-dihydroxyphenyl)-3-methyl-3,4-dihydro-2H-chromene-5,7-diol
| Internal ID | c42dcd6b-837d-4bf6-b29b-1f25696fd335 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids |
| IUPAC Name | (2S,3S)-2-(3,4-dihydroxyphenyl)-3-methyl-3,4-dihydro-2H-chromene-5,7-diol |
| SMILES (Canonical) | CC1CC2=C(C=C(C=C2OC1C3=CC(=C(C=C3)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O |
| InChI | InChI=1S/C16H16O5/c1-8-4-11-13(19)6-10(17)7-15(11)21-16(8)9-2-3-12(18)14(20)5-9/h2-3,5-8,16-20H,4H2,1H3/t8-,16-/m0/s1 |
| InChI Key | WTOWZADSSKQQQE-PWJLMRLQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O5 |
| Molecular Weight | 288.29 g/mol |
| Exact Mass | 288.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8933 | 89.33% |
| Caco-2 | - | 0.6255 | 62.55% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5280 | 52.80% |
| OATP2B1 inhibitior | - | 0.5823 | 58.23% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | - | 0.9423 | 94.23% |
| P-glycoprotein substrate | - | 0.9394 | 93.94% |
| CYP3A4 substrate | - | 0.5318 | 53.18% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | + | 0.4743 | 47.43% |
| CYP3A4 inhibition | - | 0.7156 | 71.56% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | - | 0.7921 | 79.21% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | + | 0.7834 | 78.34% |
| CYP2C8 inhibition | + | 0.4918 | 49.18% |
| CYP inhibitory promiscuity | - | 0.5372 | 53.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6189 | 61.89% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | + | 0.6670 | 66.70% |
| Skin irritation | - | 0.6104 | 61.04% |
| Skin corrosion | - | 0.8460 | 84.60% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6580 | 65.80% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7916 | 79.16% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6894 | 68.94% |
| Acute Oral Toxicity (c) | III | 0.3898 | 38.98% |
| Estrogen receptor binding | - | 0.5485 | 54.85% |
| Androgen receptor binding | + | 0.6716 | 67.16% |
| Thyroid receptor binding | + | 0.7268 | 72.68% |
| Glucocorticoid receptor binding | + | 0.7429 | 74.29% |
| Aromatase binding | + | 0.6731 | 67.31% |
| PPAR gamma | + | 0.6537 | 65.37% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 99.31% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.44% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.04% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.15% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.52% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.90% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.32% | 98.75% |
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