2-[2-[4-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxy-2-(2,4,6-trihydroxyphenyl)phenoxy]-3,5-dihydroxyphenoxy]-5-hydroxy-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
| Internal ID | 5133b9e0-3a38-4f86-8ae8-253da8fd2608 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[2-[4-[4-(3,5-dihydroxyphenoxy)-3,5-dihydroxy-2-(2,4,6-trihydroxyphenyl)phenoxy]-3,5-dihydroxyphenoxy]-5-hydroxy-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H38O27/c55-17-1-18(56)3-23(2-17)77-51-37(73)16-38(46(49(51)76)43-29(65)8-21(59)9-30(43)66)79-50-33(69)12-24(13-34(50)70)78-54-39(80-52-35(71)14-31(67)44(47(52)74)41-25(61)4-19(57)5-26(41)62)10-22(60)11-40(54)81-53-36(72)15-32(68)45(48(53)75)42-27(63)6-20(58)7-28(42)64/h1-16,55-76H |
| InChI Key | REMCDCONHDUAMS-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H38O27 |
| Molecular Weight | 1118.90 g/mol |
| Exact Mass | 1118.16004593 g/mol |
| Topological Polar Surface Area (TPSA) | 491.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 9.17 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 22 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[2-[4-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxy-2-(2,4,6-trihydroxyphenyl)phenoxy]-3,5-dihydroxyphenoxy]-5-hydroxy-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/eb91e050-85f0-11ee-b17b-bbfea151b0bb.jpg "2D Structure of 2-[2-[4-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxy-2-(2,4,6-trihydroxyphenyl)phenoxy]-3,5-dihydroxyphenoxy]-5-hydroxy-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7396 | 73.96% |
| OATP2B1 inhibitior | + | 0.5768 | 57.68% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.8235 | 82.35% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9386 | 93.86% |
| P-glycoprotein inhibitior | + | 0.7552 | 75.52% |
| P-glycoprotein substrate | - | 0.9183 | 91.83% |
| CYP3A4 substrate | - | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.6608 | 66.08% |
| CYP3A4 inhibition | - | 0.7266 | 72.66% |
| CYP2C9 inhibition | + | 0.8290 | 82.90% |
| CYP2C19 inhibition | + | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | + | 0.7598 | 75.98% |
| CYP2C8 inhibition | + | 0.6703 | 67.03% |
| CYP inhibitory promiscuity | + | 0.8604 | 86.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.8563 | 85.63% |
| Skin irritation | - | 0.5274 | 52.74% |
| Skin corrosion | - | 0.8593 | 85.93% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7868 | 78.68% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5627 | 56.27% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.8507 | 85.07% |
| Estrogen receptor binding | + | 0.7829 | 78.29% |
| Androgen receptor binding | + | 0.5836 | 58.36% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.6145 | 61.45% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.7296 | 72.96% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7051 | 70.51% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 98.16% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.28% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 94.40% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.58% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.98% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.87% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.36% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.75% | 91.49% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.96% | 91.79% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.38% | 92.68% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.37% | 96.21% |
| CHEMBL240 | Q12809 | HERG | 82.09% | 89.76% |
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 | 162854590 |
| LOTUS | LTS0062742 |
| wikiData | Q105234951 |