2-[4-[2-(3,5-Dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol
| Internal ID | 7c615867-ce7e-4a5b-9570-f4fd9f82f82c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[4-[2-(3,5-dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H26O18/c37-14-1-15(38)3-19(2-14)52-36-30(53-34-26(46)10-20(11-27(34)47)50-32-22(42)4-16(39)5-23(32)43)8-18(41)9-31(36)54-35-28(48)12-21(13-29(35)49)51-33-24(44)6-17(40)7-25(33)45/h1-13,37-49H |
| InChI Key | DJUULNBCQQJSAO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H26O18 |
| Molecular Weight | 746.60 g/mol |
| Exact Mass | 746.11191398 g/mol |
| Topological Polar Surface Area (TPSA) | 309.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-[4-[2-(3,5-Dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b43d2180-85af-11ee-96ba-4d326707f66b.jpg "2D Structure of 2-[4-[2-(3,5-Dihydroxyphenoxy)-3-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-5-hydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | - | 0.8480 | 84.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6841 | 68.41% |
| OATP2B1 inhibitior | - | 0.5648 | 56.48% |
| OATP1B1 inhibitior | + | 0.9299 | 92.99% |
| OATP1B3 inhibitior | + | 0.8925 | 89.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9675 | 96.75% |
| P-glycoprotein inhibitior | + | 0.7536 | 75.36% |
| P-glycoprotein substrate | - | 0.9740 | 97.40% |
| CYP3A4 substrate | - | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.7801 | 78.01% |
| CYP2D6 substrate | - | 0.6608 | 66.08% |
| CYP3A4 inhibition | - | 0.7446 | 74.46% |
| CYP2C9 inhibition | + | 0.7257 | 72.57% |
| CYP2C19 inhibition | + | 0.6181 | 61.81% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | + | 0.8257 | 82.57% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.7426 | 74.26% |
| Skin irritation | + | 0.5402 | 54.02% |
| Skin corrosion | - | 0.8301 | 83.01% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8149 | 81.49% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | + | 0.7509 | 75.09% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7024 | 70.24% |
| Acute Oral Toxicity (c) | III | 0.8894 | 88.94% |
| Estrogen receptor binding | + | 0.8306 | 83.06% |
| Androgen receptor binding | + | 0.5327 | 53.27% |
| Thyroid receptor binding | + | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | + | 0.6682 | 66.82% |
| Aromatase binding | + | 0.6273 | 62.73% |
| PPAR gamma | + | 0.7504 | 75.04% |
| Honey bee toxicity | - | 0.7584 | 75.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7151 | 71.51% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 | 95.25% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.27% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 92.24% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.06% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.02% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.38% | 94.00% |
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 | 163189759 |
| LOTUS | LTS0226011 |
| wikiData | Q104982830 |