5-[5-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-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 | e55b3e24-9e21-466d-a2e6-3c9f34b14bd6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 5-[5-[6-[2,6-dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-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/C48H34O28/c49-14-1-25(56)43(26(57)2-14)70-16-6-27(58)44(28(59)7-16)76-34-13-24(55)39(66)42(69)48(34)73-18-5-21(52)36(63)31(10-18)74-32-11-22(53)37(64)40(67)46(32)72-17-8-29(60)45(30(61)9-17)75-33-12-23(54)38(65)41(68)47(33)71-15-3-19(50)35(62)20(51)4-15/h1-13,49-69H |
| InChI Key | SZZUDAKPEQDQNY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H34O28 |
| Molecular Weight | 1058.80 g/mol |
| Exact Mass | 1058.12366042 g/mol |
| Topological Polar Surface Area (TPSA) | 489.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 8.05 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 5-[5-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-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/f2d96990-85ac-11ee-82bb-674412e7330e.jpg "2D Structure of 5-[5-[6-[2,6-Dihydroxy-4-(2,4,6-trihydroxyphenoxy)phenoxy]-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 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8807 | 88.07% |
| P-glycoprotein inhibitior | + | 0.7508 | 75.08% |
| P-glycoprotein substrate | - | 0.9549 | 95.49% |
| CYP3A4 substrate | - | 0.5762 | 57.62% |
| 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 | + | 0.7158 | 71.58% |
| 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 | - | 0.8870 | 88.70% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.7569 | 75.69% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7461 | 74.61% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | + | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5837 | 58.37% |
| Acute Oral Toxicity (c) | III | 0.8994 | 89.94% |
| Estrogen receptor binding | + | 0.7667 | 76.67% |
| Androgen receptor binding | + | 0.7210 | 72.10% |
| Thyroid receptor binding | + | 0.5871 | 58.71% |
| Glucocorticoid receptor binding | + | 0.5864 | 58.64% |
| Aromatase binding | + | 0.6265 | 62.65% |
| PPAR gamma | + | 0.7237 | 72.37% |
| Honey bee toxicity | - | 0.8362 | 83.62% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.13% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 95.37% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.95% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.61% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.73% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.64% | 95.78% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 83.68% | 91.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.42% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
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 | 163061009 |
| LOTUS | LTS0212026 |
| wikiData | Q103816658 |