(3R)-6-hydroxy-3-[[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-3,4-dihydroisochromen-1-one
| Internal ID | e37ebd01-edaf-4a9b-89eb-a6770d8b5e24 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-6-hydroxy-3-[[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H22O6/c1-9-14(19)4-3-12(22-9)8-13-6-10-5-11(18)7-15(21-2)16(10)17(20)23-13/h5,7,9,12-14,18-19H,3-4,6,8H2,1-2H3/t9-,12+,13+,14+/m0/s1 |
| InChI Key | WGJKMUHOVVKNEQ-KQURDKLPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R)-6-hydroxy-3-[[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/87aafc70-85c3-11ee-ad21-298773b3466b.jpg "2D Structure of (3R)-6-hydroxy-3-[[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]methyl]-8-methoxy-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9167 | 91.67% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8101 | 81.01% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.8044 | 80.44% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8943 | 89.43% |
| P-glycoprotein inhibitior | - | 0.8626 | 86.26% |
| P-glycoprotein substrate | - | 0.7208 | 72.08% |
| CYP3A4 substrate | + | 0.6220 | 62.20% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.7916 | 79.16% |
| CYP3A4 inhibition | - | 0.8794 | 87.94% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.7990 | 79.90% |
| CYP2D6 inhibition | - | 0.8578 | 85.78% |
| CYP1A2 inhibition | - | 0.5072 | 50.72% |
| CYP2C8 inhibition | - | 0.6089 | 60.89% |
| CYP inhibitory promiscuity | - | 0.8813 | 88.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7012 | 70.12% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.7301 | 73.01% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6056 | 60.56% |
| Micronuclear | - | 0.7841 | 78.41% |
| Hepatotoxicity | - | 0.5032 | 50.32% |
| skin sensitisation | - | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5315 | 53.15% |
| Acute Oral Toxicity (c) | III | 0.3673 | 36.73% |
| Estrogen receptor binding | + | 0.8570 | 85.70% |
| Androgen receptor binding | - | 0.5205 | 52.05% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | + | 0.6718 | 67.18% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9160 | 91.60% |
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 | 99.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.85% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.98% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.61% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.05% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.44% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.07% | 96.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.72% | 95.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.47% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.29% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.09% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.97% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162968325 |
| LOTUS | LTS0174090 |
| wikiData | Q105304556 |