[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] 2-[4-[[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | a06ceb08-590a-4e2d-baf4-cf58092a52c5 |
| 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] 2-[4-[[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(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)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 |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(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)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 |
| InChI | InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)89)65(103)119-62-57(102)74(114-38-14-112-69(107)20-9-31(82)47(92)52(97)40(20)42-22(71(109)117-60(38)62)11-33(84)49(94)54(42)99)122-67(105)19-7-36(87)59(37(88)8-19)116-58-24(13-35(86)51(96)56(58)101)73(111)121-64-63(120-66(104)17-3-27(78)45(90)28(79)4-17)61-39(115-75(64)123-68(106)18-5-29(80)46(91)30(81)6-18)15-113-70(108)21-10-32(83)48(93)53(98)41(21)43-23(72(110)118-61)12-34(85)50(95)55(43)100/h1-13,38-39,57,60-64,74-102H,14-15H2 |
| InChI Key | DCIPHVCUXLDBIN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C75H54O48 |
| Molecular Weight | 1723.20 g/mol |
| Exact Mass | 1722.1784534 g/mol |
| Topological Polar Surface Area (TPSA) | 811.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 48 |
| H-Bond Donor | 27 |
| Rotatable Bonds | 12 |
| 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] 2-[4-[[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/040998d0-8059-11ee-b7d7-095107f3714b.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] 2-[4-[[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5561 | 55.61% |
| Caco-2 | - | 0.8558 | 85.58% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.7141 | 71.41% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | - | 0.5405 | 54.05% |
| CYP3A4 substrate | + | 0.6581 | 65.81% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| 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 | + | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| 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 | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7456 | 74.56% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7985 | 79.85% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.6902 | 69.02% |
| Androgen receptor binding | + | 0.7190 | 71.90% |
| Thyroid receptor binding | + | 0.6364 | 63.64% |
| Glucocorticoid receptor binding | + | 0.6508 | 65.08% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.7479 | 74.79% |
| Honey bee toxicity | - | 0.7912 | 79.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.18% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.54% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.88% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.00% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.07% | 95.64% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.73% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.58% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 87.83% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.57% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.97% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.83% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.39% | 94.42% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.32% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.44% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.07% | 97.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.89% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.55% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.42% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.91% | 97.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.50% | 85.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.37% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.20% | 100.00% |
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 | 163002778 |
| LOTUS | LTS0239011 |
| wikiData | Q104975421 |