6,9-Dihydroxy-7-methoxy-3-methyl-3-(3-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
| Internal ID | aa4d8f30-a7f9-4220-8734-f3a466de181c |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 6,9-dihydroxy-7-methoxy-3-methyl-3-(3-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | CC(C)CCOC1(CC2C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)C |
| SMILES (Isomeric) | CC(C)CCOC1(CC2C(CO1)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)O)C |
| InChI | InChI=1S/C20H26O7/c1-10(2)5-6-26-20(3)8-11-12(9-27-20)18(23)15-13(21)7-14(25-4)19(24)16(15)17(11)22/h7,10-12,21,24H,5-6,8-9H2,1-4H3 |
| InChI Key | AOPGIFKQYFONDP-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-(3-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9688e8b0-7fa0-11ee-bc19-7b5034f6cb53.jpg "2D Structure of 6,9-Dihydroxy-7-methoxy-3-methyl-3-(3-methylbutoxy)-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8466 | 84.66% |
| Caco-2 | + | 0.5872 | 58.72% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8580 | 85.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5188 | 51.88% |
| P-glycoprotein inhibitior | - | 0.6483 | 64.83% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.5678 | 56.78% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | + | 0.5069 | 50.69% |
| CYP2C8 inhibition | - | 0.6787 | 67.87% |
| CYP inhibitory promiscuity | - | 0.9241 | 92.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7152 | 71.52% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.8711 | 87.11% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7919 | 79.19% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.9026 | 90.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | III | 0.5930 | 59.30% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.8518 | 85.18% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | + | 0.6693 | 66.93% |
| Honey bee toxicity | - | 0.8407 | 84.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 | 99.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.84% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.57% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.16% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.26% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.98% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.38% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.22% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.40% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.35% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.70% | 97.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.55% | 85.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.97% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.44% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.00% | 92.94% |
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 | 163014987 |
| LOTUS | LTS0273675 |
| wikiData | Q103816296 |