(3S,4aR,10aR)-3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione
| Internal ID | d41116f6-cfeb-4d1f-bc59-434b964bdcb8 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (3S,4aR,10aR)-3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O8/c1-4-24-16(2)6-8-13(19)12-11(15(21)17(8,22)7-25-16)9(18)5-10(23-3)14(12)20/h5,8,18,20,22H,4,6-7H2,1-3H3/t8-,16-,17-/m0/s1 |
| InChI Key | KOMJHFZXRLRUMH-SNQGTBLJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O8 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,4aR,10aR)-3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c5d90c10-8543-11ee-a9e2-63b00d60cfca.jpg "2D Structure of (3S,4aR,10aR)-3-ethoxy-6,9,10a-trihydroxy-7-methoxy-3-methyl-4,4a-dihydro-1H-benzo[g]isochromene-5,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.5709 | 57.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7252 | 72.52% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8493 | 84.93% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8102 | 81.02% |
| P-glycoprotein inhibitior | - | 0.8074 | 80.74% |
| P-glycoprotein substrate | - | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 0.8244 | 82.44% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8125 | 81.25% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.7854 | 78.54% |
| CYP2D6 inhibition | - | 0.9642 | 96.42% |
| CYP1A2 inhibition | - | 0.5382 | 53.82% |
| CYP2C8 inhibition | - | 0.6382 | 63.82% |
| CYP inhibitory promiscuity | - | 0.9432 | 94.32% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6709 | 67.09% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8129 | 81.29% |
| Skin irritation | - | 0.8286 | 82.86% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7111 | 71.11% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5224 | 52.24% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4806 | 48.06% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8195 | 81.95% |
| Androgen receptor binding | + | 0.6780 | 67.80% |
| Thyroid receptor binding | + | 0.5382 | 53.82% |
| Glucocorticoid receptor binding | + | 0.8113 | 81.13% |
| Aromatase binding | + | 0.6365 | 63.65% |
| PPAR gamma | + | 0.7171 | 71.71% |
| Honey bee toxicity | - | 0.8287 | 82.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.51% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.42% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.20% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.54% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.79% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.72% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.59% | 97.28% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.43% | 91.07% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.08% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
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 | 162969556 |
| LOTUS | LTS0232198 |
| wikiData | Q105143879 |