2-[[4-hydroxy-6,8-dimethyl-2-phenyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 3ed2a549-90a5-4dfa-9139-a8de51ce57b6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 2-[[4-hydroxy-6,8-dimethyl-2-phenyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O14/c1-11-25(42-28-23(37)21(35)19(33)16(9-30)40-28)12(2)27(43-29-24(38)22(36)20(34)17(10-31)41-29)18-14(32)8-15(39-26(11)18)13-6-4-3-5-7-13/h3-7,14-17,19-24,28-38H,8-10H2,1-2H3 |
| InChI Key | IPEOGDFMHIUBEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O14 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.78 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-[[4-hydroxy-6,8-dimethyl-2-phenyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9998f820-8546-11ee-9605-4d20870c52fd.jpg "2D Structure of 2-[[4-hydroxy-6,8-dimethyl-2-phenyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5730 | 57.30% |
| Caco-2 | - | 0.8698 | 86.98% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5472 | 54.72% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6451 | 64.51% |
| P-glycoprotein inhibitior | - | 0.5437 | 54.37% |
| P-glycoprotein substrate | - | 0.8767 | 87.67% |
| CYP3A4 substrate | + | 0.5728 | 57.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7567 | 75.67% |
| CYP3A4 inhibition | - | 0.9539 | 95.39% |
| CYP2C9 inhibition | - | 0.9495 | 94.95% |
| CYP2C19 inhibition | - | 0.9302 | 93.02% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8953 | 89.53% |
| CYP2C8 inhibition | + | 0.5476 | 54.76% |
| CYP inhibitory promiscuity | - | 0.8284 | 82.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6669 | 66.69% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9310 | 93.10% |
| Skin irritation | - | 0.8433 | 84.33% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | + | 0.5093 | 50.93% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8767 | 87.67% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.9233 | 92.33% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8235 | 82.35% |
| Acute Oral Toxicity (c) | III | 0.6663 | 66.63% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.5720 | 57.20% |
| Thyroid receptor binding | + | 0.5495 | 54.95% |
| Glucocorticoid receptor binding | + | 0.5904 | 59.04% |
| Aromatase binding | + | 0.6540 | 65.40% |
| PPAR gamma | + | 0.6548 | 65.48% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7062 | 70.62% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.43% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
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compound!
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| PubChem | 162892367 |
| LOTUS | LTS0252253 |
| wikiData | Q105117205 |