[6-[3,5-Dihydroxy-2-[3-(4-methoxyphenyl)-3-oxopropyl]-4,6-dimethylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
| Internal ID | c6916ca7-6a45-45bd-815c-74729cef8a21 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | [6-[3,5-dihydroxy-2-[3-(4-methoxyphenyl)-3-oxopropyl]-4,6-dimethylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H32O11/c1-12-20(29)13(2)25(37-26-24(33)23(32)22(31)19(36-26)11-35-14(3)27)17(21(12)30)9-10-18(28)15-5-7-16(34-4)8-6-15/h5-8,19,22-24,26,29-33H,9-11H2,1-4H3 |
| InChI Key | FZVLSMVIPYERKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H32O11 |
| Molecular Weight | 520.50 g/mol |
| Exact Mass | 520.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [6-[3,5-Dihydroxy-2-[3-(4-methoxyphenyl)-3-oxopropyl]-4,6-dimethylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d670bb60-8644-11ee-971e-5b089d9d54e5.jpg "2D Structure of [6-[3,5-Dihydroxy-2-[3-(4-methoxyphenyl)-3-oxopropyl]-4,6-dimethylphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7103 | 71.03% |
| Caco-2 | - | 0.8300 | 83.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7731 | 77.31% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.7845 | 78.45% |
| OATP1B3 inhibitior | + | 0.8349 | 83.49% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4607 | 46.07% |
| P-glycoprotein inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein substrate | - | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.6417 | 64.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.6762 | 67.62% |
| CYP2C19 inhibition | - | 0.8416 | 84.16% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.6882 | 68.82% |
| CYP2C8 inhibition | + | 0.6641 | 66.41% |
| CYP inhibitory promiscuity | - | 0.8754 | 87.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7701 | 77.01% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.8399 | 83.99% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5430 | 54.30% |
| Micronuclear | - | 0.6941 | 69.41% |
| Hepatotoxicity | - | 0.7319 | 73.19% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9008 | 90.08% |
| Acute Oral Toxicity (c) | III | 0.7315 | 73.15% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.6045 | 60.45% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6548 | 65.48% |
| Aromatase binding | + | 0.5678 | 56.78% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.8767 | 87.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.9028 | 90.28% |
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 | 97.43% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.18% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.66% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.64% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.17% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.66% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.05% | 85.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.82% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.56% | 96.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.33% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.61% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.48% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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 | 162893989 |
| LOTUS | LTS0057146 |
| wikiData | Q105005194 |