5-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol
| Internal ID | 1a370f30-5686-43c1-a66d-573f1b7bcd41 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 5-[4-[6-[4-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H42O35/c61-17-3-28(68)53(29(69)4-17)87-19-7-30(70)54(31(71)8-19)94-40-15-26(66)45(79)51(85)59(40)90-21-11-34(74)56(35(75)12-21)95-41-16-27(67)46(80)52(86)60(41)92-37-2-1-36(47(81)48(37)82)91-38-13-24(64)43(77)49(83)57(38)89-20-9-32(72)55(33(73)10-20)93-39-14-25(65)44(78)50(84)58(39)88-18-5-22(62)42(76)23(63)6-18/h1-16,61-86H |
| InChI Key | ZXDFCMGWNNQCGM-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C60H42O35 |
| Molecular Weight | 1322.90 g/mol |
| Exact Mass | 1322.1506630 g/mol |
| Topological Polar Surface Area (TPSA) | 609.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 10.16 |
| H-Bond Acceptor | 35 |
| H-Bond Donor | 26 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 5-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/716e9520-8461-11ee-a134-212596cf0bb4.jpg "2D Structure of 5-[4-[6-[4-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,6-dihydroxyphenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-2-(3,4,5-trihydroxyphenoxy)phenoxy]phenoxy]benzene-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5774 | 57.74% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8534 | 85.34% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6975 | 69.75% |
| CYP3A4 inhibition | - | 0.7655 | 76.55% |
| CYP2C9 inhibition | - | 0.6110 | 61.10% |
| CYP2C19 inhibition | - | 0.8214 | 82.14% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | + | 0.8292 | 82.92% |
| CYP2C8 inhibition | + | 0.7988 | 79.88% |
| CYP inhibitory promiscuity | + | 0.6451 | 64.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5355 | 53.55% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.7569 | 75.69% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7987 | 79.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.7945 | 79.45% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | III | 0.8994 | 89.94% |
| Estrogen receptor binding | + | 0.7481 | 74.81% |
| Androgen receptor binding | + | 0.7871 | 78.71% |
| Thyroid receptor binding | + | 0.5902 | 59.02% |
| Glucocorticoid receptor binding | + | 0.5940 | 59.40% |
| Aromatase binding | + | 0.6444 | 64.44% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6951 | 69.51% |
| Fish aquatic toxicity | + | 0.9658 | 96.58% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.12% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 96.26% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.77% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.00% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.91% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.03% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.05% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.81% | 91.49% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.67% | 90.20% |
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 | 163192727 |
| LOTUS | LTS0232326 |
| wikiData | Q105128882 |