2-[5-Hydroxy-2-(3,4,5-trihydroxyphenoxy)-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol
| Internal ID | cb9ea511-ff1c-48ca-a6da-11f58df9941a |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | 2-[5-hydroxy-2-(3,4,5-trihydroxyphenoxy)-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]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)C6=C(C=C(C=C6O)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)C6=C(C=C(C=C6O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C36H26O19/c37-11-1-15(40)27(16(41)2-11)29-19(44)9-23(48)34(32(29)51)54-25-5-13(39)6-26(36(25)53-14-7-21(46)31(50)22(47)8-14)55-35-24(49)10-20(45)30(33(35)52)28-17(42)3-12(38)4-18(28)43/h1-10,37-52H |
| InChI Key | MTZRLCSIPPONFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H26O19 |
| Molecular Weight | 762.60 g/mol |
| Exact Mass | 762.10682860 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[5-Hydroxy-2-(3,4,5-trihydroxyphenoxy)-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]phenoxy]-4-(2,4,6-trihydroxyphenyl)benzene-1,3,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f24da010-845f-11ee-a30c-95671823899a.jpg "2D Structure of 2-[5-Hydroxy-2-(3,4,5-trihydroxyphenoxy)-3-[2,4,6-trihydroxy-3-(2,4,6-trihydroxyphenyl)phenoxy]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 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7276 | 72.76% |
| OATP2B1 inhibitior | + | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8428 | 84.28% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8901 | 89.01% |
| P-glycoprotein inhibitior | + | 0.7258 | 72.58% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.5684 | 56.84% |
| 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 | + | 0.7461 | 74.61% |
| CYP inhibitory promiscuity | + | 0.7396 | 73.96% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7723 | 77.23% |
| Carcinogenicity (trinary) | Non-required | 0.5307 | 53.07% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.6688 | 66.88% |
| Skin irritation | - | 0.5391 | 53.91% |
| Skin corrosion | - | 0.8015 | 80.15% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7783 | 77.83% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.6310 | 63.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5478 | 54.78% |
| Acute Oral Toxicity (c) | III | 0.8517 | 85.17% |
| Estrogen receptor binding | + | 0.8092 | 80.92% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.6399 | 63.99% |
| Glucocorticoid receptor binding | + | 0.6945 | 69.45% |
| Aromatase binding | + | 0.6062 | 60.62% |
| PPAR gamma | + | 0.7489 | 74.89% |
| Honey bee toxicity | - | 0.8129 | 81.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6901 | 69.01% |
| 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 | 98.18% | 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 | 88.35% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.24% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.64% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.23% | 92.68% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.48% | 91.67% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.73% | 95.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
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 | 163005612 |
| LOTUS | LTS0140558 |
| wikiData | Q105172003 |