[6-[(3-Hepta-1,3,5-trienyl-6-methoxy-5-methyl-1-oxo-3,4-dihydroisochromen-8-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | f2a47395-891e-49bb-b1e4-436d2ff686a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [6-[(3-hepta-1,3,5-trienyl-6-methoxy-5-methyl-1-oxo-3,4-dihydroisochromen-8-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC=CC=CC=CC1CC2=C(C(=CC(=C2C(=O)O1)OC3C(C(C(C(O3)COC(=O)C)O)O)O)OC)C |
| SMILES (Isomeric) | CC=CC=CC=CC1CC2=C(C(=CC(=C2C(=O)O1)OC3C(C(C(C(O3)COC(=O)C)O)O)O)OC)C |
| InChI | InChI=1S/C26H32O10/c1-5-6-7-8-9-10-16-11-17-14(2)18(32-4)12-19(21(17)25(31)34-16)35-26-24(30)23(29)22(28)20(36-26)13-33-15(3)27/h5-10,12,16,20,22-24,26,28-30H,11,13H2,1-4H3 |
| InChI Key | HFNVEOAKDZDOHA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O10 |
| Molecular Weight | 504.50 g/mol |
| Exact Mass | 504.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[(3-Hepta-1,3,5-trienyl-6-methoxy-5-methyl-1-oxo-3,4-dihydroisochromen-8-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/59869160-8549-11ee-a28b-3d5d3ce366a0.jpg "2D Structure of [6-[(3-Hepta-1,3,5-trienyl-6-methoxy-5-methyl-1-oxo-3,4-dihydroisochromen-8-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6498 | 64.98% |
| Caco-2 | - | 0.8028 | 80.28% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4663 | 46.63% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8210 | 82.10% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.7496 | 74.96% |
| P-glycoprotein substrate | - | 0.6583 | 65.83% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.9097 | 90.97% |
| CYP2C9 inhibition | - | 0.9280 | 92.80% |
| CYP2C19 inhibition | - | 0.9252 | 92.52% |
| CYP2D6 inhibition | - | 0.8875 | 88.75% |
| CYP1A2 inhibition | - | 0.8711 | 87.11% |
| CYP2C8 inhibition | + | 0.5295 | 52.95% |
| CYP inhibitory promiscuity | - | 0.8527 | 85.27% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7016 | 70.16% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9562 | 95.62% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4582 | 45.82% |
| Micronuclear | + | 0.5092 | 50.92% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7876 | 78.76% |
| Acute Oral Toxicity (c) | III | 0.6288 | 62.88% |
| Estrogen receptor binding | + | 0.8702 | 87.02% |
| Androgen receptor binding | + | 0.5696 | 56.96% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7138 | 71.38% |
| Aromatase binding | - | 0.5480 | 54.80% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.7340 | 73.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9346 | 93.46% |
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 | 98.14% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.92% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.22% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.93% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.16% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.93% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.40% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.28% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.38% | 92.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.35% | 97.36% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.75% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.98% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.98% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.12% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.57% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.86% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163008457 |
| LOTUS | LTS0101850 |
| wikiData | Q105109644 |