6,9-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione
| Internal ID | f5443202-367f-47c8-bcd6-48e578924a35 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6,9-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione |
| SMILES (Canonical) | CC(=O)CC1CCC2=C(O1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O |
| SMILES (Isomeric) | CC(=O)CC1CCC2=C(O1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)O |
| InChI | InChI=1S/C17H16O7/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/h6,8,19,21H,3-5H2,1-2H3 |
| InChI Key | XMKYJFYLCGTMAT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O7 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 6,9-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/69-dihydroxy-8-methoxy-2-2-oxopropyl-34-dihydro-2h-benzogchromene-510-dione.jpg "2D Structure of 6,9-dihydroxy-8-methoxy-2-(2-oxopropyl)-3,4-dihydro-2H-benzo[g]chromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | + | 0.5173 | 51.73% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8894 | 88.94% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7173 | 71.73% |
| BSEP inhibitior | - | 0.7859 | 78.59% |
| P-glycoprotein inhibitior | - | 0.8275 | 82.75% |
| P-glycoprotein substrate | - | 0.7798 | 77.98% |
| CYP3A4 substrate | + | 0.5595 | 55.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.5861 | 58.61% |
| CYP2C9 inhibition | - | 0.6193 | 61.93% |
| CYP2C19 inhibition | - | 0.5073 | 50.73% |
| CYP2D6 inhibition | - | 0.7414 | 74.14% |
| CYP1A2 inhibition | + | 0.7692 | 76.92% |
| CYP2C8 inhibition | - | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | + | 0.6113 | 61.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.7465 | 74.65% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5305 | 53.05% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5854 | 58.54% |
| skin sensitisation | - | 0.7597 | 75.97% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8177 | 81.77% |
| Acute Oral Toxicity (c) | III | 0.4685 | 46.85% |
| Estrogen receptor binding | + | 0.7950 | 79.50% |
| Androgen receptor binding | + | 0.6432 | 64.32% |
| Thyroid receptor binding | - | 0.6772 | 67.72% |
| Glucocorticoid receptor binding | + | 0.8568 | 85.68% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7207 | 72.07% |
| Honey bee toxicity | - | 0.9126 | 91.26% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 98.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.34% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.39% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.00% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.05% | 92.62% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 86.29% | 98.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.65% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.37% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 94.73% |
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 | 162843681 |
| LOTUS | LTS0117583 |
| wikiData | Q105331192 |