3,3'-Di-O-galloylprodelphinidin B5
| Internal ID | bbcbd8d3-7513-4f31-931a-42ff2392f803 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | [6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H34O22/c45-17-9-19(46)32-30(10-17)64-41(14-3-23(50)37(58)24(51)4-14)42(66-44(62)16-7-27(54)39(60)28(55)8-16)34(32)33-20(47)12-29-18(35(33)56)11-31(40(63-29)13-1-21(48)36(57)22(49)2-13)65-43(61)15-5-25(52)38(59)26(53)6-15/h1-10,12,31,34,40-42,45-60H,11H2 |
| InChI Key | LXQFRGHXODSYNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H34O22 |
| Molecular Weight | 914.70 g/mol |
| Exact Mass | 914.15417271 g/mol |
| Topological Polar Surface Area (TPSA) | 395.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 7 |
| 3-O-Galloylepigallocatechin-(4beta->6)-epigallocatechin-3-O-gallate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7121 | 71.21% |
| Caco-2 | - | 0.8923 | 89.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6276 | 62.76% |
| OATP2B1 inhibitior | - | 0.7058 | 70.58% |
| OATP1B1 inhibitior | + | 0.7356 | 73.56% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8188 | 81.88% |
| P-glycoprotein inhibitior | + | 0.7134 | 71.34% |
| P-glycoprotein substrate | - | 0.7087 | 70.87% |
| CYP3A4 substrate | + | 0.6334 | 63.34% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7271 | 72.71% |
| CYP3A4 inhibition | - | 0.8393 | 83.93% |
| CYP2C9 inhibition | - | 0.8024 | 80.24% |
| CYP2C19 inhibition | - | 0.8085 | 80.85% |
| CYP2D6 inhibition | - | 0.9646 | 96.46% |
| CYP1A2 inhibition | - | 0.9029 | 90.29% |
| CYP2C8 inhibition | + | 0.7511 | 75.11% |
| CYP inhibitory promiscuity | - | 0.9303 | 93.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6672 | 66.72% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8819 | 88.19% |
| Skin irritation | - | 0.6964 | 69.64% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7043 | 70.43% |
| Micronuclear | + | 0.8559 | 85.59% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8758 | 87.58% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7076 | 70.76% |
| Acute Oral Toxicity (c) | IV | 0.3575 | 35.75% |
| Estrogen receptor binding | + | 0.7794 | 77.94% |
| Androgen receptor binding | + | 0.7961 | 79.61% |
| Thyroid receptor binding | + | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | - | 0.4682 | 46.82% |
| Aromatase binding | - | 0.5361 | 53.61% |
| PPAR gamma | + | 0.6752 | 67.52% |
| Honey bee toxicity | - | 0.8107 | 81.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9277 | 92.77% |
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 | 99.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.11% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 92.39% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.95% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.77% | 96.37% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.00% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.11% | 89.00% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 86.45% | 95.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.44% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.11% | 92.94% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.01% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.42% | 90.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.20% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.15% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.62% | 95.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13270037 |
| LOTUS | LTS0006348 |
| wikiData | Q105159016 |