(3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one
| Internal ID | f6134584-46ad-4618-a855-e1c13b00fa04 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids |
| IUPAC Name | (3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C(OC3=CC(=C(C=C32)C4COC5=CC(=CC(=C5C4=O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C(OC3=CC(=C(C=C32)[C@H]4COC5=CC(=CC(=C5C4=O)O)O)O)(C)C |
| InChI | InChI=1S/C25H22O6/c1-12-4-5-18-14(6-12)16-9-15(19(27)10-21(16)31-25(18,2)3)17-11-30-22-8-13(26)7-20(28)23(22)24(17)29/h4-10,17,26-28H,11H2,1-3H3/t17-/m1/s1 |
| InChI Key | FOTMMTHXQRWJIH-QGZVFWFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O6 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.77 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s-57-dihydroxy-3-3-hydroxy-669-trimethylbenzocchromen-2-yl-23-dihydrochromen-4-one.jpg "2D Structure of (3S)-5,7-dihydroxy-3-(3-hydroxy-6,6,9-trimethylbenzo[c]chromen-2-yl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9368 | 93.68% |
| Caco-2 | - | 0.5324 | 53.24% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8324 | 83.24% |
| OATP2B1 inhibitior | - | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9205 | 92.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8321 | 83.21% |
| P-glycoprotein inhibitior | - | 0.4537 | 45.37% |
| P-glycoprotein substrate | - | 0.5940 | 59.40% |
| CYP3A4 substrate | + | 0.6495 | 64.95% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.6168 | 61.68% |
| CYP2C9 inhibition | + | 0.6546 | 65.46% |
| CYP2C19 inhibition | + | 0.6932 | 69.32% |
| CYP2D6 inhibition | - | 0.8501 | 85.01% |
| CYP1A2 inhibition | + | 0.7783 | 77.83% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | + | 0.6331 | 63.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6758 | 67.58% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7818 | 78.18% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5954 | 59.54% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5818 | 58.18% |
| Acute Oral Toxicity (c) | III | 0.6517 | 65.17% |
| Estrogen receptor binding | + | 0.9165 | 91.65% |
| Androgen receptor binding | + | 0.8278 | 82.78% |
| Thyroid receptor binding | + | 0.6572 | 65.72% |
| Glucocorticoid receptor binding | + | 0.8709 | 87.09% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.8703 | 87.03% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 | 99.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.80% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 95.39% | 89.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.82% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.05% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.13% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.11% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.33% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.54% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.30% | 92.51% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.12% | 93.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.53% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.45% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.16% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.24% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163031622 |
| LOTUS | LTS0048059 |
| wikiData | Q104998943 |