(3r)-Methyl-7,8-dimethoxy-6-(hydroxymethyl)dihydroisocoumarin
| Internal ID | 0133ac51-e93b-4fbd-8cf1-260512a4b785 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-6-(hydroxymethyl)-7,8-dimethoxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C(=O)O1)OC)OC)CO |
| SMILES (Isomeric) | C[C@@H]1CC2=CC(=C(C(=C2C(=O)O1)OC)OC)CO |
| InChI | InChI=1S/C13H16O5/c1-7-4-8-5-9(6-14)11(16-2)12(17-3)10(8)13(15)18-7/h5,7,14H,4,6H2,1-3H3/t7-/m1/s1 |
| InChI Key | CXNQIMXXPWGUDS-SSDOTTSWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9436 | 94.36% |
| Caco-2 | + | 0.8346 | 83.46% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7034 | 70.34% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9062 | 90.62% |
| MATE1 inhibitior | - | 0.7412 | 74.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein substrate | - | 0.9005 | 90.05% |
| CYP3A4 substrate | + | 0.5165 | 51.65% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.7853 | 78.53% |
| CYP2C19 inhibition | - | 0.5964 | 59.64% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | + | 0.6359 | 63.59% |
| CYP2C8 inhibition | - | 0.9380 | 93.80% |
| CYP inhibitory promiscuity | - | 0.7240 | 72.40% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7103 | 71.03% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.6629 | 66.29% |
| Skin irritation | - | 0.8506 | 85.06% |
| Skin corrosion | - | 0.9794 | 97.94% |
| Ames mutagenesis | + | 0.6846 | 68.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5515 | 55.15% |
| Micronuclear | - | 0.5941 | 59.41% |
| Hepatotoxicity | + | 0.6035 | 60.35% |
| skin sensitisation | - | 0.8110 | 81.10% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7164 | 71.64% |
| Acute Oral Toxicity (c) | III | 0.5294 | 52.94% |
| Estrogen receptor binding | - | 0.5213 | 52.13% |
| Androgen receptor binding | - | 0.5903 | 59.03% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | - | 0.5061 | 50.61% |
| Aromatase binding | - | 0.8464 | 84.64% |
| PPAR gamma | - | 0.5895 | 58.95% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8140 | 81.40% |
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 | 98.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.68% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.90% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.43% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.34% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.76% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.65% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.16% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.84% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132992971 |
| LOTUS | LTS0120155 |
| wikiData | Q104971932 |