6-[[(3R)-6,8-dihydroxy-3,7-dimethyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one
| Internal ID | 9919c5ac-2556-491f-9b94-271e3bb22bf0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 6-[[(3R)-6,8-dihydroxy-3,7-dimethyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O8/c1-9-5-12-13(20(25)11(3)21(26)18(12)23(28)31-9)7-14-16(29-4)8-17-19(22(14)27)15(24)6-10(2)30-17/h6,8-9,25-27H,5,7H2,1-4H3/t9-/m1/s1 |
| InChI Key | UHMOSKKGJKWQDG-SECBINFHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H22O8 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-[[(3R)-6,8-dihydroxy-3,7-dimethyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/195d44e0-7fde-11ee-8143-dfe5f8912599.jpg "2D Structure of 6-[[(3R)-6,8-dihydroxy-3,7-dimethyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl]-5-hydroxy-7-methoxy-2-methylchromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7082 | 70.82% |
| Caco-2 | + | 0.5401 | 54.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.7957 | 79.57% |
| OATP1B3 inhibitior | + | 0.8197 | 81.97% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6064 | 60.64% |
| P-glycoprotein inhibitior | - | 0.5265 | 52.65% |
| P-glycoprotein substrate | - | 0.5295 | 52.95% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | + | 0.6951 | 69.51% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.7648 | 76.48% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.6721 | 67.21% |
| CYP2C8 inhibition | + | 0.5416 | 54.16% |
| CYP inhibitory promiscuity | - | 0.7797 | 77.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5900 | 59.00% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8027 | 80.27% |
| Skin irritation | - | 0.8324 | 83.24% |
| Skin corrosion | - | 0.9543 | 95.43% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3823 | 38.23% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9167 | 91.67% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9227 | 92.27% |
| Acute Oral Toxicity (c) | I | 0.3428 | 34.28% |
| Estrogen receptor binding | + | 0.8748 | 87.48% |
| Androgen receptor binding | + | 0.7000 | 70.00% |
| Thyroid receptor binding | - | 0.5096 | 50.96% |
| Glucocorticoid receptor binding | + | 0.8582 | 85.82% |
| Aromatase binding | + | 0.6939 | 69.39% |
| PPAR gamma | + | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.72% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.60% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.61% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.61% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.43% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.45% | 91.49% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.06% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.58% | 97.21% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.56% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.39% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.91% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.37% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.15% | 85.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.83% | 94.03% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.06% | 97.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.10% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162911437 |
| LOTUS | LTS0104939 |
| wikiData | Q105272965 |