Robinetinidol-(4alpha->8)-catechin-(6->4alpha)-robinetinidol
| Internal ID | ac6ca1f8-7599-4a7e-aea4-84f7955ae9e7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(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=C(C(=C(C(=C21)O)C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)C6C(C(OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](OC2=C(C(=C(C(=C21)O)[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)[C@H]6[C@@H]([C@H](OC7=C6C=CC(=C7)O)C8=CC(=C(C(=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| InChI | InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1 |
| InChI Key | QZNRDKYJASOYMZ-BLBVDZAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H38O18 |
| Molecular Weight | 866.80 g/mol |
| Exact Mass | 866.20581436 g/mol |
| Topological Polar Surface Area (TPSA) | 331.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 5 |
| 85820-29-7 |
| (2R,3S)-2-(3,4-dihydroxyphenyl)-6,8-bis[(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 |
| CHEBI:8877 |
| DTXSID60331908 |
| Q27108167 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.8930 | 89.30% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8622 | 86.22% |
| P-glycoprotein inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.6251 | 62.51% |
| 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 | + | 0.7913 | 79.13% |
| CYP inhibitory promiscuity | - | 0.8625 | 86.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8798 | 87.98% |
| Skin irritation | - | 0.6044 | 60.44% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8747 | 87.47% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8531 | 85.31% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5192 | 51.92% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| 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 | 99.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.98% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.07% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.11% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.16% | 96.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.68% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.91% | 99.35% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.76% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.58% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.26% | 95.62% |
| CHEMBL3194 | P02766 | Transthyretin | 86.15% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.16% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.77% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.10% | 88.48% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.66% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.39% | 93.40% |
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