[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate
| Internal ID | 3793df13-3dab-46f7-8d73-720af9655156 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C(=C6)C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C(=C6)C(=O)OC7C(C8C(COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C82H56O52/c83-27-1-17(2-28(84)48(27)95)71(111)129-67-65-41(15-121-75(115)21-9-34(90)52(99)58(105)43(21)45-23(77(117)127-65)11-36(92)54(101)60(45)107)125-81(133-73(113)19-5-31(87)50(97)32(88)6-19)69(67)131-79(119)25-13-39(56(103)62(109)47(25)94)123-40-14-26-64(63(110)57(40)104)124-38-8-20(7-33(89)51(38)98)74(114)134-82-70(132-80(26)120)68(130-72(112)18-3-29(85)49(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-35(91)53(100)59(106)44(22)46-24(78(118)128-66)12-37(93)55(102)61(46)108/h1-14,41-42,65-70,81-110H,15-16H2 |
| InChI Key | WJYVOPQPCMIRBR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C82H56O52 |
| Molecular Weight | 1873.30 g/mol |
| Exact Mass | 1872.1737620 g/mol |
| Topological Polar Surface Area (TPSA) | 866.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 52 |
| H-Bond Donor | 28 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ed65610-8619-11ee-9a1f-6752cabee6b2.jpg "2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5561 | 55.61% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.7707 | 77.07% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.6847 | 68.47% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | + | 0.5906 | 59.06% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.8993 | 89.93% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.8049 | 80.49% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | + | 0.8428 | 84.28% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.8145 | 81.45% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7789 | 77.89% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8449 | 84.49% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.6703 | 67.03% |
| Androgen receptor binding | + | 0.7398 | 73.98% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.6794 | 67.94% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.7440 | 74.40% |
| Honey bee toxicity | - | 0.7009 | 70.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8766 | 87.66% |
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 | 98.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.66% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 97.56% | 83.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.60% | 93.40% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.30% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.69% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.49% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.16% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.84% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 90.35% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.96% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.28% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.07% | 95.50% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.70% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.47% | 89.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.32% | 97.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.99% | 96.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.74% | 96.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.21% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.02% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.00% | 90.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.96% | 94.42% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.23% | 95.78% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.78% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.68% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.02% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064202 |
| LOTUS | LTS0197980 |
| wikiData | Q105307144 |