Robinetinidol-(4beta-8)-gallocatechin
| Internal ID | 1e4cf8b0-138a-4f71-90ca-2af2dcbeb2a2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-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(=CC(=C2C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O |
| InChI | InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27-,28+,29+/m0/s1 |
| InChI Key | KQBOEJCDGYYZJZ-SKJPFCOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H26O13 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 241.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.9093 | 90.93% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.5615 | 56.15% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | + | 0.6835 | 68.35% |
| P-glycoprotein substrate | - | 0.5957 | 59.57% |
| CYP3A4 substrate | + | 0.6063 | 60.63% |
| 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 | + | 0.7843 | 78.43% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8238 | 82.38% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8719 | 87.19% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8155 | 81.55% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7630 | 76.30% |
| Androgen receptor binding | + | 0.7771 | 77.71% |
| Thyroid receptor binding | + | 0.6492 | 64.92% |
| Glucocorticoid receptor binding | + | 0.5783 | 57.83% |
| Aromatase binding | - | 0.5619 | 56.19% |
| PPAR gamma | + | 0.7636 | 76.36% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.94% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.36% | 89.00% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 89.82% | 96.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.22% | 99.15% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.44% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.89% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 83.70% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.27% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.94% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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