6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
| Internal ID | f62d6c34-e065-40aa-a5cf-ad638b91d19c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6,9-dihydroxy-7-methoxy-3-methyl-3-(2-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O7/c1-5-10(2)8-26-20(3)7-11-12(9-27-20)18(23)15-13(21)6-14(25-4)19(24)16(15)17(11)22/h6,10-12,21,24H,5,7-9H2,1-4H3 |
| InChI Key | HANCKSHFXPSBBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/dca20580-7f6c-11ee-a183-6bb957f33e30.jpg "2D Structure of 6,9-Dihydroxy-7-methoxy-3-methyl-3-(2-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9219 | 92.19% |
| Caco-2 | + | 0.5635 | 56.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7628 | 76.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9103 | 91.03% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5666 | 56.66% |
| P-glycoprotein inhibitior | - | 0.6300 | 63.00% |
| P-glycoprotein substrate | + | 0.5294 | 52.94% |
| CYP3A4 substrate | + | 0.6278 | 62.78% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.8630 | 86.30% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.5977 | 59.77% |
| CYP2D6 inhibition | - | 0.9487 | 94.87% |
| CYP1A2 inhibition | - | 0.5908 | 59.08% |
| CYP2C8 inhibition | - | 0.6364 | 63.64% |
| CYP inhibitory promiscuity | - | 0.8507 | 85.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8566 | 85.66% |
| Skin irritation | - | 0.8685 | 86.85% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8353 | 83.53% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5356 | 53.56% |
| skin sensitisation | - | 0.8826 | 88.26% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7585 | 75.85% |
| Acute Oral Toxicity (c) | III | 0.6542 | 65.42% |
| Estrogen receptor binding | + | 0.8707 | 87.07% |
| Androgen receptor binding | + | 0.7972 | 79.72% |
| Thyroid receptor binding | + | 0.6021 | 60.21% |
| Glucocorticoid receptor binding | + | 0.8949 | 89.49% |
| Aromatase binding | + | 0.5735 | 57.35% |
| PPAR gamma | + | 0.6788 | 67.88% |
| Honey bee toxicity | - | 0.7926 | 79.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9851 | 98.51% |
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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.65% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.85% | 92.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.43% | 92.68% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.78% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.14% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.85% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.76% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.61% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.88% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.52% | 94.75% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.16% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.09% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.06% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978030 |
| LOTUS | LTS0029966 |
| wikiData | Q104167657 |