6-Hydroxy-8-methoxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
| Internal ID | 7b115a84-a7f2-4d04-a360-dd5a103178f0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 6-hydroxy-8-methoxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CCCC(O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2 |
| SMILES (Isomeric) | CC1CCCC(O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2 |
| InChI | InChI=1S/C17H22O5/c1-10-4-3-5-13(21-10)9-14-7-11-6-12(18)8-15(20-2)16(11)17(19)22-14/h6,8,10,13-14,18H,3-5,7,9H2,1-2H3 |
| InChI Key | COFDRZBGPVKKJQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O5 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6-Hydroxy-8-methoxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-8-methoxy-3-6-methyloxan-2-ylmethyl-34-dihydroisochromen-1-one.jpg "2D Structure of 6-Hydroxy-8-methoxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9560 | 95.60% |
| Caco-2 | + | 0.6855 | 68.55% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7163 | 71.63% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8011 | 80.11% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7799 | 77.99% |
| P-glycoprotein inhibitior | - | 0.8071 | 80.71% |
| P-glycoprotein substrate | - | 0.7721 | 77.21% |
| CYP3A4 substrate | + | 0.6048 | 60.48% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8125 | 81.25% |
| CYP3A4 inhibition | - | 0.7987 | 79.87% |
| CYP2C9 inhibition | - | 0.8471 | 84.71% |
| CYP2C19 inhibition | - | 0.6974 | 69.74% |
| CYP2D6 inhibition | - | 0.8103 | 81.03% |
| CYP1A2 inhibition | + | 0.5502 | 55.02% |
| CYP2C8 inhibition | - | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | - | 0.7635 | 76.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7486 | 74.86% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.7790 | 77.90% |
| Skin irritation | - | 0.7734 | 77.34% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5180 | 51.80% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8818 | 88.18% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6096 | 60.96% |
| Acute Oral Toxicity (c) | III | 0.4652 | 46.52% |
| Estrogen receptor binding | + | 0.8106 | 81.06% |
| Androgen receptor binding | + | 0.5421 | 54.21% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | + | 0.7251 | 72.51% |
| Aromatase binding | + | 0.7045 | 70.45% |
| PPAR gamma | + | 0.7011 | 70.11% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9588 | 95.88% |
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 | 98.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.64% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.80% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.80% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.66% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.69% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.62% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.38% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.01% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.27% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.14% | 95.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.46% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.38% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.22% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 78161156 |
| LOTUS | LTS0131411 |
| wikiData | Q104966844 |