[(10S,11R,12S,13R,15R)-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] 6-[5-[[(10S,11S,12S,13R,15R)-12-[2-[5-[[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-12-(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-trihydroxyphenoxy]carbonyloxy-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]-2,3,4-trihydroxybenzoate
| Internal ID | 10d7e343-e741-4248-88d0-7e017ed489c7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10S,11R,12S,13R,15R)-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] 6-[5-[[(10S,11S,12S,13R,15R)-12-[2-[5-[[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-12-(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-trihydroxyphenoxy]carbonyloxy-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]-2,3,4-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C116H82O75/c117-36-1-24(2-37(118)68(36)135)100(158)184-95-90(157)92-58(21-172-106(164)30-13-46(127)74(141)82(149)61(30)64-33(109(167)181-92)16-49(130)77(144)85(64)152)177-113(95)189-104(162)29-10-45(126)73(140)56(12-29)176-91-57(20-53(134)81(148)89(91)156)180-116(171)188-99-97(186-102(160)26-5-40(121)70(137)41(122)6-26)94-60(23-174-108(166)32-15-48(129)76(143)84(151)63(32)66-35(111(169)183-94)18-51(132)79(146)87(66)154)179-115(99)191-105(163)28-9-44(125)72(139)55(11-28)175-54-19-52(133)80(147)88(155)67(54)112(170)187-98-96(185-101(159)25-3-38(119)69(136)39(120)4-25)93-59(178-114(98)190-103(161)27-7-42(123)71(138)43(124)8-27)22-173-107(165)31-14-47(128)75(142)83(150)62(31)65-34(110(168)182-93)17-50(131)78(145)86(65)153/h1-20,58-60,90,92-99,113-115,117-157H,21-23H2/t58-,59-,60-,90+,92-,93+,94+,95-,96-,97+,98+,99+,113+,114-,115-/m1/s1 |
| InChI Key | FQVUARZAIIKZEI-JXLJMMAHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C116H82O75 |
| Molecular Weight | 2675.80 g/mol |
| Exact Mass | 2675.2636039 g/mol |
| Topological Polar Surface Area (TPSA) | 1250.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 75 |
| H-Bond Donor | 41 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of [(10S,11R,12S,13R,15R)-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] 6-[5-[[(10S,11S,12S,13R,15R)-12-[2-[5-[[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-12-(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-trihydroxyphenoxy]carbonyloxy-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]-2,3,4-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/9e79ed10-8624-11ee-9b55-a5c53d4870a9.jpg "2D Structure of [(10S,11R,12S,13R,15R)-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] 6-[5-[[(10S,11S,12S,13R,15R)-12-[2-[5-[[(10S,11S,12R,13S,15R)-3,4,5,11,21,22,23-heptahydroxy-8,18-dioxo-12-(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-trihydroxyphenoxy]carbonyloxy-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]-2,3,4-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5503 | 55.03% |
| Caco-2 | - | 0.8548 | 85.48% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6406 | 64.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7288 | 72.88% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.6192 | 61.92% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.7949 | 79.49% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.8302 | 83.02% |
| CYP2C8 inhibition | + | 0.7980 | 79.80% |
| CYP inhibitory promiscuity | - | 0.8825 | 88.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8182 | 81.82% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7541 | 75.41% |
| Micronuclear | + | 0.7333 | 73.33% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7963 | 79.63% |
| Acute Oral Toxicity (c) | III | 0.4847 | 48.47% |
| Estrogen receptor binding | + | 0.5964 | 59.64% |
| Androgen receptor binding | + | 0.7338 | 73.38% |
| Thyroid receptor binding | + | 0.7410 | 74.10% |
| Glucocorticoid receptor binding | + | 0.7615 | 76.15% |
| Aromatase binding | + | 0.7127 | 71.27% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 | 98.25% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.37% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.93% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.92% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.56% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.41% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.24% | 85.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.33% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.13% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.94% | 89.63% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.49% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.10% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.70% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.69% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.48% | 95.64% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.09% | 97.53% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.24% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.16% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.08% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.00% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.11% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.65% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.56% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.66% | 95.78% |
| 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 | 162824093 |
| LOTUS | LTS0031118 |
| wikiData | Q104999923 |