[6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[5-[[22-[2-[5-[[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | e4b9a9db-aa45-4275-920b-bdd7457ed992 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[5-[[22-[2-[5-[[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)OC2=C(C(=C(C=C2C(=O)OC2C3C(C(COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)OC2OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)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)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)OC2=C(C(=C(C=C2C(=O)OC2C3C(C(COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)OC2OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)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)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChI | InChI=1S/C123H86O78/c124-41-1-26(2-42(125)72(41)144)106(167)190-97-63-23-182-113(174)33-15-53(136)79(151)87(159)66(33)69-36(18-56(139)82(154)90(69)162)116(177)193-100(97)103(196-109(170)29-7-47(130)75(147)48(131)8-29)121(187-63)200-111(172)31-11-51(134)77(149)61(13-31)185-96-40(22-60(143)86(158)94(96)166)120(181)198-105-102-99(192-108(169)28-5-45(128)74(146)46(129)6-28)65(25-184-115(176)35-17-55(138)81(153)89(161)68(35)71-38(118(179)195-102)20-58(141)84(156)92(71)164)189-123(105)201-112(173)32-12-52(135)78(150)62(14-32)186-95-39(21-59(142)85(157)93(95)165)119(180)197-104-101-98(191-107(168)27-3-43(126)73(145)44(127)4-27)64(188-122(104)199-110(171)30-9-49(132)76(148)50(133)10-30)24-183-114(175)34-16-54(137)80(152)88(160)67(34)70-37(117(178)194-101)19-57(140)83(155)91(70)163/h1-22,63-65,97-105,121-166H,23-25H2 |
| InChI Key | HSCDBNUOTIQPPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C123H86O78 |
| Molecular Weight | 2811.90 g/mol |
| Exact Mass | 2811.2796479 g/mol |
| Topological Polar Surface Area (TPSA) | 1310.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 78 |
| H-Bond Donor | 43 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[5-[[22-[2-[5-[[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/76c97db0-8606-11ee-a832-514e68d1284a.jpg "2D Structure of [6,7,8,11,12,13-Hexahydroxy-3,16-dioxo-21,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 2-[5-[[22-[2-[5-[[6,7,8,11,12,13-hexahydroxy-3,16-dioxo-22,23-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-23-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5561 | 55.61% |
| Caco-2 | - | 0.8547 | 85.47% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6996 | 69.96% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9549 | 95.49% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | - | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| 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 | + | 0.7491 | 74.91% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8145 | 81.45% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7634 | 76.34% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8434 | 84.34% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.6010 | 60.10% |
| Androgen receptor binding | + | 0.7395 | 73.95% |
| Thyroid receptor binding | + | 0.7439 | 74.39% |
| Glucocorticoid receptor binding | + | 0.7622 | 76.22% |
| Aromatase binding | + | 0.7210 | 72.10% |
| PPAR gamma | + | 0.7757 | 77.57% |
| Honey bee toxicity | - | 0.8097 | 80.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| 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 | 98.71% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.36% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.23% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.17% | 83.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.37% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 89.34% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.11% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.31% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.02% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.70% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.36% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.43% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.71% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.67% | 94.42% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.84% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.45% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.13% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 80.91% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.34% | 95.78% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.23% | 96.95% |
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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| There are no matching plants. |
| PubChem | 16169886 |
| LOTUS | LTS0175906 |
| wikiData | Q105032958 |