Procyanidin tetramer
| Internal ID | f9f00d4d-2482-46c9-97d9-f57e987ca863 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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(=C4C5C(C(OC6=C(C(=CC(=C56)O)O)C7C(C(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)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[C@H]5[C@@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@H]7[C@@H]([C@H](OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| InChI | InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+/m0/s1 |
| InChI Key | QFLMUASKTWGRQE-FSEIEVOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H50O24 |
| Molecular Weight | 1155.00 g/mol |
| Exact Mass | 1154.26920246 g/mol |
| Topological Polar Surface Area (TPSA) | 442.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8698 | 86.98% |
| Caco-2 | - | 0.8762 | 87.62% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4793 | 47.93% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9422 | 94.22% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8817 | 88.17% |
| P-glycoprotein inhibitior | + | 0.7176 | 71.76% |
| P-glycoprotein substrate | - | 0.7908 | 79.08% |
| CYP3A4 substrate | + | 0.5813 | 58.13% |
| 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 | + | 0.6873 | 68.73% |
| 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 | - | 0.8935 | 89.35% |
| 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 | + | 0.8528 | 85.28% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7665 | 76.65% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | IV | 0.5696 | 56.96% |
| Estrogen receptor binding | + | 0.7574 | 75.74% |
| Androgen receptor binding | + | 0.7744 | 77.44% |
| Thyroid receptor binding | + | 0.5839 | 58.39% |
| Glucocorticoid receptor binding | - | 0.4800 | 48.00% |
| Aromatase binding | + | 0.5391 | 53.91% |
| PPAR gamma | + | 0.7394 | 73.94% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| 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 | 99.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.15% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.88% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 93.59% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.86% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.73% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.62% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.92% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 83.39% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.54% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.46% | 94.45% |
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compound!
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