6,9-dihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
| Internal ID | 37d76877-c637-441a-9ec0-0d1f38f3447f |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6,9-dihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H18O7/c1-7(18)5-8-3-4-9-14(20)12-10(19)6-11(23-2)15(21)13(12)16(22)17(9)24-8/h6-8,18-19,21H,3-5H2,1-2H3 |
| InChI Key | TZOBDSKKDKBNHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H18O7 |
| Molecular Weight | 334.30 g/mol |
| Exact Mass | 334.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.69 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6,9-dihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/69-dihydroxy-2-2-hydroxypropyl-8-methoxy-34-dihydro-2h-benzogchromene-510-dione.jpg "2D Structure of 6,9-dihydroxy-2-(2-hydroxypropyl)-8-methoxy-3,4-dihydro-2H-benzo[g]chromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9514 | 95.14% |
| Caco-2 | + | 0.5399 | 53.99% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7813 | 78.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8423 | 84.23% |
| BSEP inhibitior | - | 0.5675 | 56.75% |
| P-glycoprotein inhibitior | - | 0.8677 | 86.77% |
| P-glycoprotein substrate | - | 0.7891 | 78.91% |
| CYP3A4 substrate | + | 0.5496 | 54.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7883 | 78.83% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6582 | 65.82% |
| CYP2C19 inhibition | - | 0.5777 | 57.77% |
| CYP2D6 inhibition | - | 0.6936 | 69.36% |
| CYP1A2 inhibition | + | 0.7309 | 73.09% |
| CYP2C8 inhibition | - | 0.7644 | 76.44% |
| CYP inhibitory promiscuity | - | 0.5233 | 52.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6372 | 63.72% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.5762 | 57.62% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6890 | 68.90% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5271 | 52.71% |
| skin sensitisation | - | 0.7967 | 79.67% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8631 | 86.31% |
| Acute Oral Toxicity (c) | III | 0.3646 | 36.46% |
| Estrogen receptor binding | + | 0.7896 | 78.96% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | - | 0.5744 | 57.44% |
| Glucocorticoid receptor binding | + | 0.8830 | 88.30% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.9045 | 90.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9527 | 95.27% |
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 | 97.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.78% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.21% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.15% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.05% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.64% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.40% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.11% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.98% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.02% | 93.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.22% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.78% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.39% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.97% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.37% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.13% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162880308 |
| LOTUS | LTS0024896 |
| wikiData | Q105268281 |