(3R,4aR,10aS)-3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
| Internal ID | 8159aeca-4fdf-4566-b752-a917e6e701b6 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3R,4aR,10aS)-3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O7/c1-4-23-17(2)6-8-9(7-24-17)15(20)12-10(18)5-11(22-3)16(21)13(12)14(8)19/h5,8-9,18,21H,4,6-7H2,1-3H3/t8-,9-,17-/m1/s1 |
| InChI Key | MDTAMBBLVWDZDG-CGMALJKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,4aR,10aS)-3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/46e7a020-82b0-11ee-993e-a95e44bc27bc.jpg "2D Structure of (3R,4aR,10aS)-3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9109 | 91.09% |
| Caco-2 | + | 0.6545 | 65.45% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7536 | 75.36% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7653 | 76.53% |
| P-glycoprotein inhibitior | - | 0.7875 | 78.75% |
| P-glycoprotein substrate | - | 0.5934 | 59.34% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8279 | 82.79% |
| CYP3A4 inhibition | - | 0.8258 | 82.58% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.5178 | 51.78% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.5628 | 56.28% |
| CYP2C8 inhibition | - | 0.5900 | 59.00% |
| CYP inhibitory promiscuity | - | 0.8494 | 84.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6831 | 68.31% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8075 | 80.75% |
| Skin irritation | - | 0.8619 | 86.19% |
| Skin corrosion | - | 0.9693 | 96.93% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7093 | 70.93% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5474 | 54.74% |
| skin sensitisation | - | 0.8806 | 88.06% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6953 | 69.53% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.8850 | 88.50% |
| Androgen receptor binding | + | 0.7815 | 78.15% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.9021 | 90.21% |
| Aromatase binding | + | 0.5367 | 53.67% |
| PPAR gamma | + | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.8395 | 83.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| Fish aquatic toxicity | + | 0.9862 | 98.62% |
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 | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.81% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.60% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.78% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.87% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.06% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.56% | 90.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.06% | 92.68% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.69% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.55% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.47% | 91.19% |
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 | 162872145 |
| LOTUS | LTS0120487 |
| wikiData | Q105161942 |