3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
| Internal ID | ca3f5774-345c-4117-8c63-bec9f5d59b32 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O |
| InChI | InChI=1S/C27H32O16/c1-8-17(33)24(42-26-21(37)20(36)18(34)15(7-28)41-26)22(38)27(39-8)43-25-19(35)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-34,36-38H,7H2,1H3 |
| InChI Key | QRVGJSHXWIIHPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O16 |
| Molecular Weight | 612.50 g/mol |
| Exact Mass | 612.16903493 g/mol |
| Topological Polar Surface Area (TPSA) | 266.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6fbbe30-875a-11ee-826c-4d232adf1b73.jpg "2D Structure of 3-[3,5-Dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4777 | 47.77% |
| Caco-2 | - | 0.9078 | 90.78% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6881 | 68.81% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6854 | 68.54% |
| P-glycoprotein inhibitior | - | 0.6513 | 65.13% |
| P-glycoprotein substrate | - | 0.7491 | 74.91% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.9271 | 92.71% |
| CYP2C19 inhibition | - | 0.9330 | 93.30% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8830 | 88.30% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | - | 0.7188 | 71.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7023 | 70.23% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.8885 | 88.85% |
| Skin irritation | - | 0.8192 | 81.92% |
| Skin corrosion | - | 0.9626 | 96.26% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4552 | 45.52% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6592 | 65.92% |
| skin sensitisation | - | 0.9312 | 93.12% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6852 | 68.52% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.7818 | 78.18% |
| Androgen receptor binding | + | 0.5305 | 53.05% |
| Thyroid receptor binding | + | 0.6151 | 61.51% |
| Glucocorticoid receptor binding | + | 0.5477 | 54.77% |
| Aromatase binding | - | 0.5319 | 53.19% |
| PPAR gamma | + | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.7285 | 72.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.8289 | 82.89% |
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 | 99.73% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.80% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.09% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.68% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.93% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.45% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.78% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.76% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.59% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.55% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.31% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162949430 |
| LOTUS | LTS0068494 |
| wikiData | Q105226667 |