Robinetinidol-(4alpha,8)-catechin
| Internal ID | ad1cb430-2263-4622-9dfb-90b1e6d2f96a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-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 |
| 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 |
| InChI | InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24-,27-,28+,29+/m0/s1 |
| InChI Key | XTVOPCAOTUZWHN-NQCZLCCKSA-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 |
| CHEBI:68333 |
| DTXSID601101702 |
| Robinetinidol-(4alpha-8)-catechin |
| Q27136830 |
| (2R,2'R,3S,3'S,4S)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol |
| (2R,2'R,3S,3'S,4S)-2'-(3,4-Dihydroxyphenyl)-3,3',4,4'-tetrahydro-2-(3,4,5-trihydroxyphenyl)[4,8'-bi-2H-1-benzopyran]-3,3',5',7,7'-pentol |
| 69127-09-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.9118 | 91.18% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.5612 | 56.12% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9015 | 90.15% |
| P-glycoprotein inhibitior | + | 0.6896 | 68.96% |
| P-glycoprotein substrate | - | 0.6044 | 60.44% |
| CYP3A4 substrate | + | 0.6317 | 63.17% |
| 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 | + | 0.8044 | 80.44% |
| 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 | - | 0.8254 | 82.54% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8701 | 87.01% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| 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 | - | 0.8431 | 84.31% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7548 | 75.48% |
| Androgen receptor binding | + | 0.7565 | 75.65% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.5968 | 59.68% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | + | 0.7558 | 75.58% |
| Honey bee toxicity | - | 0.7940 | 79.40% |
| 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 | 99.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.21% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.30% | 99.15% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.31% | 99.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.98% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.08% | 96.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.68% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.82% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.69% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 86.28% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.89% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.69% | 98.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.95% | 96.37% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.87% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.22% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.58% | 86.33% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 80.33% | 88.48% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.28% | 85.14% |
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 | 70697937 |
| NPASS | NPC252155 |
| LOTUS | LTS0221253 |
| wikiData | Q27136830 |