5-[5-[6-[2,3-Dihydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol
| Internal ID | 2b1a4f9f-02bb-4979-8a61-df064492a8e6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 5-[5-[6-[2,3-dihydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)OC3=C(C(=C(C(=C3)O)O)O)OC4=CC(=C(C(=C4)OC5=C(C(=C(C(=C5)O)O)O)OC6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)OC2=CC(=C(C(=C2)OC3=C(C(=C(C(=C3)O)O)O)OC4=CC(=C(C(=C4)OC5=C(C(=C(C(=C5)O)O)O)OC6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C36H26O21/c37-11-1-21(44)34(22(45)2-11)53-13-5-17(40)28(47)23(7-13)56-26-10-20(43)31(50)33(52)36(26)55-14-6-18(41)29(48)24(8-14)57-25-9-19(42)30(49)32(51)35(25)54-12-3-15(38)27(46)16(39)4-12/h1-10,37-52H |
| InChI Key | QVEQZASORCBPRT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H26O21 |
| Molecular Weight | 794.60 g/mol |
| Exact Mass | 794.09665783 g/mol |
| Topological Polar Surface Area (TPSA) | 370.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[5-[6-[2,3-Dihydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2891ae70-872e-11ee-a3e9-a92f55f943d6.jpg "2D Structure of 5-[5-[6-[2,3-Dihydroxy-5-(2,4,6-trihydroxyphenoxy)phenoxy]-2,3,4-trihydroxyphenoxy]-2,3-dihydroxyphenoxy]-4-(3,4,5-trihydroxyphenoxy)benzene-1,2,3-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9068 | 90.68% |
| Caco-2 | - | 0.8706 | 87.06% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6716 | 67.16% |
| OATP2B1 inhibitior | + | 0.5769 | 57.69% |
| OATP1B1 inhibitior | + | 0.8737 | 87.37% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9392 | 93.92% |
| P-glycoprotein inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein substrate | - | 0.9635 | 96.35% |
| CYP3A4 substrate | - | 0.5907 | 59.07% |
| 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 | + | 0.7268 | 72.68% |
| 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 | - | 0.8104 | 81.04% |
| Skin irritation | + | 0.5226 | 52.26% |
| Skin corrosion | - | 0.7569 | 75.69% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8063 | 80.63% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | + | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5970 | 59.70% |
| Acute Oral Toxicity (c) | III | 0.8994 | 89.94% |
| Estrogen receptor binding | + | 0.8079 | 80.79% |
| Androgen receptor binding | + | 0.7188 | 71.88% |
| Thyroid receptor binding | + | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.6737 | 67.37% |
| Aromatase binding | + | 0.6438 | 64.38% |
| PPAR gamma | + | 0.7234 | 72.34% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7051 | 70.51% |
| 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 | 98.01% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.13% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 95.66% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.09% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.60% | 90.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.68% | 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 | 84.28% | 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 | 163192303 |
| LOTUS | LTS0036618 |
| wikiData | Q105228622 |