8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate
| Internal ID | 84eaffbd-fec2-4e8e-b4e0-54d4796bae2b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate |
| SMILES (Canonical) | COC(=O)CC12C(C(OC1=O)C(=O)OC)C3=C(O2)C(=C(C=C3C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC(=O)C[C@@]12[C@@H]([C@@H](OC1=O)C(=O)OC)C3=C(O2)C(=C(C=C3C(=O)O[C@@H]4[C@H]5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O[C@@H]4[C@H]([C@H](O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C43H34O28/c1-63-20(49)8-43-24(34(40(61)64-2)69-42(43)62)23-13(7-18(48)28(53)33(23)71-43)39(60)67-32-19-9-65-37(58)11-5-16(46)26(51)29(54)21(11)22-12(6-17(47)27(52)30(22)55)38(59)68-35(32)31(56)41(66-19)70-36(57)10-3-14(44)25(50)15(45)4-10/h3-7,19,24,31-32,34-35,41,44-48,50-56H,8-9H2,1-2H3/t19-,24-,31-,32-,34-,35-,41-,43-/m1/s1 |
| InChI Key | XJAVIPDOVORKLF-NLRROZQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H34O28 |
| Molecular Weight | 998.70 g/mol |
| Exact Mass | 998.12366042 g/mol |
| Topological Polar Surface Area (TPSA) | 445.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.14 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/dba257b0-262b-11ee-a5bd-65953f2c4bee.jpg "2D Structure of 8-O-[(1R,19R,21R,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl] 1-O-methyl (1R,3aR,8bR)-5,6-dihydroxy-3a-(2-methoxy-2-oxoethyl)-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1,8-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7982 | 79.82% |
| Caco-2 | - | 0.8665 | 86.65% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.5760 | 57.60% |
| OATP1B1 inhibitior | + | 0.7550 | 75.50% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4902 | 49.02% |
| P-glycoprotein inhibitior | + | 0.7477 | 74.77% |
| P-glycoprotein substrate | + | 0.7455 | 74.55% |
| CYP3A4 substrate | + | 0.7244 | 72.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8431 | 84.31% |
| CYP3A4 inhibition | - | 0.8278 | 82.78% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8350 | 83.50% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | + | 0.8148 | 81.48% |
| CYP inhibitory promiscuity | - | 0.7988 | 79.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6193 | 61.93% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9025 | 90.25% |
| Skin irritation | - | 0.8076 | 80.76% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.5162 | 51.62% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7453 | 74.53% |
| Micronuclear | + | 0.5992 | 59.92% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8196 | 81.96% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.7195 | 71.95% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.7592 | 75.92% |
| Thyroid receptor binding | + | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | + | 0.6491 | 64.91% |
| Aromatase binding | + | 0.6150 | 61.50% |
| PPAR gamma | + | 0.7395 | 73.95% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9325 | 93.25% |
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 | 99.43% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.50% | 95.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.17% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.41% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.39% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.36% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.03% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.00% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.64% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.14% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.95% | 91.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.61% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.14% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.13% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.60% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.95% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.25% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.82% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.78% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.43% | 96.77% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.28% | 95.64% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.22% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.12% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.02% | 80.00% |
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compound!
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