[10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate
| Internal ID | 39b954c8-2f6b-4e64-ad66-3796432ad77c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O11/c1-11-22(34-12(2)27)15-7-13-6-14(30-3)8-17(31-4)19(13)23(16(15)10-33-11)36-25-21(29)20(28)24(32-5)18(9-26)35-25/h6-8,11,18,20-22,24-26,28-29H,9-10H2,1-5H3 |
| InChI Key | WDNCJISFISSTPN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O11 |
| Molecular Weight | 508.50 g/mol |
| Exact Mass | 508.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/81d352c0-8538-11ee-ba71-a31789b2eced.jpg "2D Structure of [10-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6261 | 62.61% |
| Caco-2 | - | 0.6578 | 65.78% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6427 | 64.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8670 | 86.70% |
| P-glycoprotein inhibitior | + | 0.6258 | 62.58% |
| P-glycoprotein substrate | - | 0.5194 | 51.94% |
| CYP3A4 substrate | + | 0.6739 | 67.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.9742 | 97.42% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.7973 | 79.73% |
| CYP2C8 inhibition | + | 0.5387 | 53.87% |
| CYP inhibitory promiscuity | - | 0.8171 | 81.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9416 | 94.16% |
| Skin irritation | - | 0.8393 | 83.93% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | + | 0.5363 | 53.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6635 | 66.35% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | - | 0.8972 | 89.72% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7327 | 73.27% |
| Acute Oral Toxicity (c) | III | 0.6869 | 68.69% |
| Estrogen receptor binding | + | 0.7415 | 74.15% |
| Androgen receptor binding | + | 0.5905 | 59.05% |
| Thyroid receptor binding | + | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | + | 0.6686 | 66.86% |
| Aromatase binding | + | 0.5267 | 52.67% |
| PPAR gamma | + | 0.5881 | 58.81% |
| Honey bee toxicity | - | 0.7297 | 72.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6904 | 69.04% |
| Fish aquatic toxicity | + | 0.8147 | 81.47% |
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 | 98.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.63% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.27% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.07% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.85% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.83% | 92.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.09% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.69% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.46% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.88% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.70% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.33% | 97.09% |
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 | 163065887 |
| LOTUS | LTS0191321 |
| wikiData | Q104200125 |