2-[3-[2,6-Dihydroxy-4-[4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]phenoxy]-5-hydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
| Internal ID | adcdeda8-37a5-48ba-98c8-197c001cd254 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[3-[2,6-dihydroxy-4-[4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]phenoxy]-5-hydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)C2=C(C(=C(C=C2O)O)OC3=CC(=CC(=C3OC4=CC(=C(C(=C4)O)O)O)OC5=C(C=C(C=C5O)OC6=C(C=C(C=C6OC7=C(C=C(C(=C7O)C8=C(C=C(C=C8O)O)O)O)O)O)OC9=C(C=C(C(=C9O)C1=C(C=C(C=C1O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)C2=C(C(=C(C=C2O)O)OC3=CC(=CC(=C3OC4=CC(=C(C(=C4)O)O)O)OC5=C(C=C(C=C5O)OC6=C(C=C(C=C6OC7=C(C=C(C(=C7O)C8=C(C=C(C=C8O)O)O)O)O)O)OC9=C(C=C(C(=C9O)C1=C(C=C(C=C1O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C60H42O31/c61-18-1-25(66)45(26(67)2-18)48-31(72)15-38(79)56(52(48)83)89-42-8-21(64)7-41(59(42)86-23-11-34(75)51(82)35(76)12-23)88-55-36(77)13-24(14-37(55)78)87-60-43(90-57-39(80)16-32(73)49(53(57)84)46-27(68)3-19(62)4-28(46)69)9-22(65)10-44(60)91-58-40(81)17-33(74)50(54(58)85)47-29(70)5-20(63)6-30(47)71/h1-17,61-85H |
| InChI Key | NWVAEADCPVQJKV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H42O31 |
| Molecular Weight | 1259.00 g/mol |
| Exact Mass | 1258.17100454 g/mol |
| Topological Polar Surface Area (TPSA) | 561.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 10.08 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[3-[2,6-Dihydroxy-4-[4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]phenoxy]-5-hydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/750379c0-856f-11ee-a89d-adf57f83abb3.jpg "2D Structure of 2-[3-[2,6-Dihydroxy-4-[4-hydroxy-2,6-bis[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]phenoxy]-5-hydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9280 | 92.80% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7276 | 72.76% |
| OATP2B1 inhibitior | + | 0.5769 | 57.69% |
| OATP1B1 inhibitior | + | 0.8548 | 85.48% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9279 | 92.79% |
| P-glycoprotein inhibitior | + | 0.7511 | 75.11% |
| P-glycoprotein substrate | - | 0.9320 | 93.20% |
| CYP3A4 substrate | - | 0.5610 | 56.10% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.7581 | 75.81% |
| CYP2C9 inhibition | + | 0.5416 | 54.16% |
| CYP2C19 inhibition | - | 0.7777 | 77.77% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | + | 0.7632 | 76.32% |
| CYP2C8 inhibition | + | 0.7582 | 75.82% |
| CYP inhibitory promiscuity | + | 0.7396 | 73.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.8696 | 86.96% |
| Skin irritation | - | 0.5391 | 53.91% |
| Skin corrosion | - | 0.8015 | 80.15% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8180 | 81.80% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6310 | 63.10% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5197 | 51.97% |
| Acute Oral Toxicity (c) | III | 0.8517 | 85.17% |
| Estrogen receptor binding | + | 0.7613 | 76.13% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.6174 | 61.74% |
| Glucocorticoid receptor binding | + | 0.6249 | 62.49% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.7289 | 72.89% |
| Honey bee toxicity | - | 0.8106 | 81.06% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6801 | 68.01% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 | 98.27% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.84% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 94.87% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.85% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.85% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.24% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.42% | 92.68% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.48% | 91.67% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.63% | 91.79% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.06% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162982021 |
| LOTUS | LTS0256182 |
| wikiData | Q105186828 |