[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[(11R,12S,13R,31R,33S)-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 | 53da3a8a-0f08-4d62-8712-e00800842d1f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[(11R,12S,13R,31R,33S)-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(C(C(OC7OC(=O)C8=CC(=C(C(=C8)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)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) | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C(=C6)C(=O)O[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7OC(=O)C8=CC(=C(C(=C8)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)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/C68H50O44/c69-13-35-48(88)55(107-59(93)15-1-23(70)40(80)24(71)2-15)57(67(104-35)111-61(95)17-5-27(74)42(82)28(75)6-17)109-65(99)21-11-33(46(86)51(91)39(21)79)102-34-12-22-53(52(92)47(34)87)103-32-8-18(7-29(76)43(32)83)62(96)112-68-58(110-66(22)100)56(108-60(94)16-3-25(72)41(81)26(73)4-16)54-36(105-68)14-101-63(97)19-9-30(77)44(84)49(89)37(19)38-20(64(98)106-54)10-31(78)45(85)50(38)90/h1-12,35-36,48,54-58,67-92H,13-14H2/t35-,36-,48-,54-,55+,56+,57-,58-,67+,68+/m1/s1 |
| InChI Key | GCDFPTJSACKFDA-UAVGIOALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H50O44 |
| Molecular Weight | 1571.10 g/mol |
| Exact Mass | 1570.1674948 g/mol |
| Topological Polar Surface Area (TPSA) | 733.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 44 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[(11R,12S,13R,31R,33S)-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/b55a7d90-8267-11ee-82f4-75f5a4ac678b.jpg "2D Structure of [(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[(11R,12S,13R,31R,33S)-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 | - | 0.5492 | 54.92% |
| Caco-2 | - | 0.8565 | 85.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4835 | 48.35% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.7543 | 75.43% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9188 | 91.88% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.7095 | 70.95% |
| CYP3A4 substrate | + | 0.7129 | 71.29% |
| CYP2C9 substrate | - | 0.7976 | 79.76% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.9299 | 92.99% |
| CYP2C9 inhibition | - | 0.9354 | 93.54% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.9116 | 91.16% |
| CYP2C8 inhibition | + | 0.8304 | 83.04% |
| CYP inhibitory promiscuity | - | 0.9123 | 91.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7049 | 70.49% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8959 | 89.59% |
| Skin irritation | - | 0.8414 | 84.14% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7695 | 76.95% |
| Micronuclear | + | 0.6233 | 62.33% |
| Hepatotoxicity | - | 0.6968 | 69.68% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8771 | 87.71% |
| Acute Oral Toxicity (c) | IV | 0.4182 | 41.82% |
| Estrogen receptor binding | + | 0.6791 | 67.91% |
| Androgen receptor binding | + | 0.7166 | 71.66% |
| Thyroid receptor binding | + | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | + | 0.6266 | 62.66% |
| Aromatase binding | + | 0.6389 | 63.89% |
| PPAR gamma | + | 0.7440 | 74.40% |
| Honey bee toxicity | - | 0.6680 | 66.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8051 | 80.51% |
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 | 99.48% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.65% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.59% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.41% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.19% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.92% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.79% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.53% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.19% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.72% | 96.21% |
| CHEMBL3194 | P02766 | Transthyretin | 88.45% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.26% | 96.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.84% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.45% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.01% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.32% | 97.31% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.68% | 93.40% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.44% | 80.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.56% | 95.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.78% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.12% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163191719 |
| LOTUS | LTS0094824 |
| wikiData | Q105006206 |