[(10R,11S,13S)-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-[5-[[(10R,11S,13S)-12-[2-[5-[[(10R,11R,13S)-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | 9debd2fb-92a5-4634-b9ab-b5e398014903 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11S,13S)-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-[5-[[(10R,11S,13S)-12-[2-[5-[[(10R,11R,13S)-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,3-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)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)OC2=C(C(=C(C=C2C(=O)OC2C(C3C(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)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) | C1C2[C@H]([C@@H](C([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5[C@H]([C@H]6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O[C@H]5OC(=O)C9=CC(=C(C(=C9)OC2=C(C(=C(C=C2C(=O)OC2[C@H]([C@H]3C(COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)O[C@H]2OC(=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)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/C116H82O74/c117-38-1-24(2-39(118)67(38)135)100(158)183-95-89(157)114(177-58-21-172-106(164)30-13-48(127)73(141)81(149)61(30)64-33(109(167)180-92(58)95)16-51(130)76(144)84(64)152)188-104(162)28-9-46(125)71(139)56(11-28)175-90-36(19-54(133)79(147)87(90)155)113(171)187-99-97(185-102(160)26-5-42(121)69(137)43(122)6-26)94-60(23-174-108(166)32-15-50(129)75(143)83(151)63(32)66-35(111(169)182-94)18-53(132)78(146)86(66)154)179-116(99)190-105(163)29-10-47(126)72(140)57(12-29)176-91-37(20-55(134)80(148)88(91)156)112(170)186-98-96(184-101(159)25-3-40(119)68(136)41(120)4-25)93-59(178-115(98)189-103(161)27-7-44(123)70(138)45(124)8-27)22-173-107(165)31-14-49(128)74(142)82(150)62(31)65-34(110(168)181-93)17-52(131)77(145)85(65)153/h1-20,58-60,89,92-99,114-157H,21-23H2/t58?,59?,60?,89?,92-,93-,94-,95-,96+,97+,98?,99?,114+,115+,116+/m1/s1 |
| InChI Key | RZXAFPAYDBNJHP-SQYSMFMKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C116H82O74 |
| Molecular Weight | 2659.80 g/mol |
| Exact Mass | 2659.2686893 g/mol |
| Topological Polar Surface Area (TPSA) | 1240.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 74 |
| H-Bond Donor | 41 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(10R,11S,13S)-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-[5-[[(10R,11S,13S)-12-[2-[5-[[(10R,11R,13S)-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9dd2fcc0-86d0-11ee-9c97-a57977d95110.jpg "2D Structure of [(10R,11S,13S)-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-[5-[[(10R,11S,13S)-12-[2-[5-[[(10R,11R,13S)-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-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]-2,3-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 | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5967 | 59.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7194 | 71.94% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | - | 0.5071 | 50.71% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| 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 | + | 0.7730 | 77.30% |
| 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 | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8145 | 81.45% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7609 | 76.09% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8058 | 80.58% |
| Acute Oral Toxicity (c) | III | 0.5149 | 51.49% |
| Estrogen receptor binding | + | 0.6014 | 60.14% |
| Androgen receptor binding | + | 0.7312 | 73.12% |
| Thyroid receptor binding | + | 0.7488 | 74.88% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | + | 0.7166 | 71.66% |
| PPAR gamma | + | 0.7761 | 77.61% |
| Honey bee toxicity | - | 0.7804 | 78.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 98.88% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.78% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.25% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.23% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.49% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.41% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.90% | 83.57% |
| CHEMBL3194 | P02766 | Transthyretin | 90.50% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.09% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.16% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.49% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.07% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.11% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.42% | 95.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.01% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.52% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.13% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.29% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.89% | 96.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.89% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.18% | 95.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.00% | 85.14% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.95% | 97.53% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 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 | 162817054 |
| LOTUS | LTS0198209 |
| wikiData | Q105248688 |