5-Hydroxy-6,8-dimethoxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one
| Internal ID | deba90ba-64be-47ba-8f58-e0cd478806f0 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5-hydroxy-6,8-dimethoxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O5/c1-8-4-11(17)15-13(21-8)6-9-5-10(19-2)7-12(20-3)14(9)16(15)18/h5-8,18H,4H2,1-3H3 |
| InChI Key | AHQXDHIRTWHABS-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H16O5 |
| Molecular Weight | 288.29 g/mol |
| Exact Mass | 288.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-6,8-dimethoxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-68-dimethoxy-2-methyl-23-dihydrobenzogchromen-4-one.jpg "2D Structure of 5-Hydroxy-6,8-dimethoxy-2-methyl-2,3-dihydrobenzo[g]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9740 | 97.40% |
| Caco-2 | + | 0.7888 | 78.88% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6846 | 68.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9901 | 99.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5519 | 55.19% |
| P-glycoprotein inhibitior | - | 0.7101 | 71.01% |
| P-glycoprotein substrate | - | 0.8429 | 84.29% |
| CYP3A4 substrate | + | 0.5243 | 52.43% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.6818 | 68.18% |
| CYP2C9 inhibition | - | 0.8024 | 80.24% |
| CYP2C19 inhibition | + | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.6491 | 64.91% |
| CYP1A2 inhibition | + | 0.9364 | 93.64% |
| CYP2C8 inhibition | - | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.6501 | 65.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6013 | 60.13% |
| Eye corrosion | - | 0.9800 | 98.00% |
| Eye irritation | + | 0.5944 | 59.44% |
| Skin irritation | - | 0.7778 | 77.78% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | - | 0.9257 | 92.57% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6114 | 61.14% |
| Acute Oral Toxicity (c) | III | 0.4061 | 40.61% |
| Estrogen receptor binding | + | 0.7657 | 76.57% |
| Androgen receptor binding | + | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.5917 | 59.17% |
| Glucocorticoid receptor binding | + | 0.7406 | 74.06% |
| Aromatase binding | + | 0.7314 | 73.14% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.8322 | 83.22% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.8302 | 83.02% |
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 | 98.68% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.83% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.62% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.96% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.28% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.58% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.32% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.81% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.76% | 94.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.57% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.85% | 98.75% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 80.55% | 96.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.37% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.31% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21603515 |
| LOTUS | LTS0103916 |
| wikiData | Q103816125 |