3-[(10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl)oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol
| Internal ID | 46e0b4cd-7606-4a90-a457-96dc3b6db59d |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 3-[(10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl)oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O9/c1-10-4-11-5-12-6-13(7-15(27-2)17(12)18(24)14(11)9-29-10)30-21-19(25)20(28-3)16(8-23)31-22(21)26/h5-7,10,16,19-26H,4,8-9H2,1-3H3 |
| InChI Key | RBGCWNKNCPAXOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[(10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl)oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5af2e3f0-8603-11ee-8a8c-791a319490cd.jpg "2D Structure of 3-[(10-hydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-7-yl)oxy]-6-(hydroxymethyl)-5-methoxyoxane-2,4-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5927 | 59.27% |
| Caco-2 | - | 0.6358 | 63.58% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4697 | 46.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9045 | 90.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | - | 0.6417 | 64.17% |
| P-glycoprotein substrate | + | 0.5251 | 52.51% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7579 | 75.79% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.8726 | 87.26% |
| CYP2C19 inhibition | - | 0.7965 | 79.65% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.7705 | 77.05% |
| CYP2C8 inhibition | + | 0.4826 | 48.26% |
| CYP inhibitory promiscuity | - | 0.7767 | 77.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | - | 0.8322 | 83.22% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7007 | 70.07% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6052 | 60.52% |
| skin sensitisation | - | 0.9058 | 90.58% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8295 | 82.95% |
| Acute Oral Toxicity (c) | III | 0.6449 | 64.49% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.5298 | 52.98% |
| Thyroid receptor binding | + | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.7333 | 73.33% |
| Aromatase binding | + | 0.6631 | 66.31% |
| PPAR gamma | + | 0.5542 | 55.42% |
| Honey bee toxicity | - | 0.7825 | 78.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9187 | 91.87% |
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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.28% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.47% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.48% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.51% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.05% | 92.62% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.31% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.49% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.43% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.29% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.28% | 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 | 163060388 |
| LOTUS | LTS0009202 |
| wikiData | Q104196437 |