Fisetinidol-(4alpha,6)-gallocatechin
| Internal ID | d70903d9-d5e6-47b4-b376-a3daadd0249f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S)-6-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| InChI | InChI=1S/C30H26O12/c31-13-2-3-14-22(8-13)42-30(11-1-4-16(32)17(33)5-11)28(40)24(14)25-18(34)10-23-15(26(25)38)9-21(37)29(41-23)12-6-19(35)27(39)20(36)7-12/h1-8,10,21,24,28-40H,9H2/t21-,24-,28-,29+,30+/m0/s1 |
| InChI Key | ZUAQDESYZRTAMM-GKZFYUMFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H26O12 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 3 |
| DTXSID901301711 |
| fisetinidol-(4alpha,6)-gallocatechin |
| Fisetinidol-(4alpha,8)-gallocatechin |
| Q27136832 |
| 1262536-83-3 |
| 3,3',4,4'-Tetrahydro-2alpha-(3,4-dihydroxyphenyl)-2'alpha-(3,4,5-trihydroxyphenyl)-3beta,3'beta,5',7,7'-pentahydroxy-4alpha,6'-bi[2H-1-benzopyran] |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.9102 | 91.02% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.5597 | 55.97% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7855 | 78.55% |
| P-glycoprotein inhibitior | + | 0.6837 | 68.37% |
| P-glycoprotein substrate | - | 0.6599 | 65.99% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 0.5994 | 59.94% |
| CYP2D6 substrate | + | 0.5264 | 52.64% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9155 | 91.55% |
| CYP2C8 inhibition | + | 0.7943 | 79.43% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8286 | 82.86% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8235 | 82.35% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8502 | 85.02% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7516 | 75.16% |
| Androgen receptor binding | + | 0.7463 | 74.63% |
| Thyroid receptor binding | + | 0.6099 | 60.99% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | - | 0.5263 | 52.63% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.8061 | 80.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6855 | 68.55% |
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 | 99.79% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.14% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.13% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.31% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.08% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.46% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.12% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.70% | 88.48% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.04% | 96.42% |
| CHEMBL3194 | P02766 | Transthyretin | 83.63% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.11% | 98.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.13% | 96.37% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.31% | 93.40% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.93% | 99.35% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.06% | 86.33% |
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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| PubChem | 51041987 |
| NPASS | NPC264972 |
| LOTUS | LTS0235895 |
| wikiData | Q27136832 |