6,8-Dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
| Internal ID | f1eb857b-aa95-4b66-9fdf-b8d1128d8102 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC(CC(O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| SMILES (Isomeric) | CC1CC(CC(O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O |
| InChI | InChI=1S/C16H20O6/c1-8-2-10(17)5-13(21-8)7-12-4-9-3-11(18)6-14(19)15(9)16(20)22-12/h3,6,8,10,12-13,17-19H,2,4-5,7H2,1H3 |
| InChI Key | BGBCTXXTDYWYHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O6 |
| Molecular Weight | 308.33 g/mol |
| Exact Mass | 308.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 6,8-dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one |
| 6,8-Dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-one |
![2D Structure of 6,8-Dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/68-dihydroxy-3-4-hydroxy-6-methyloxan-2-ylmethyl-34-dihydroisochromen-1-one.jpg "2D Structure of 6,8-Dihydroxy-3-[(4-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8922 | 89.22% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6458 | 64.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8021 | 80.21% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8713 | 87.13% |
| P-glycoprotein inhibitior | - | 0.8965 | 89.65% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | + | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | + | 0.5329 | 53.29% |
| CYP2C9 inhibition | - | 0.7422 | 74.22% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | - | 0.6625 | 66.25% |
| CYP2C8 inhibition | - | 0.7627 | 76.27% |
| CYP inhibitory promiscuity | - | 0.8123 | 81.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6096 | 60.96% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.6015 | 60.15% |
| Skin irritation | - | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7165 | 71.65% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5751 | 57.51% |
| Acute Oral Toxicity (c) | I | 0.3571 | 35.71% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.6378 | 63.78% |
| Thyroid receptor binding | + | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | + | 0.6802 | 68.02% |
| Aromatase binding | + | 0.6904 | 69.04% |
| PPAR gamma | + | 0.7932 | 79.32% |
| Honey bee toxicity | - | 0.8642 | 86.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8478 | 84.78% |
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 | 98.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.21% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.19% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.06% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.34% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.95% | 85.14% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.75% | 95.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.45% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.54% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.58% | 93.40% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.48% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.19% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.12% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 191188 |
| LOTUS | LTS0171047 |
| wikiData | Q104935250 |