[(1R,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | 3358654c-4759-46cd-9471-cc4185e2873e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H54O48/c76-14-40(62(119-66(104)17-1-26(77)46(90)27(78)2-17)61-38(89)15-113-70(108)21-9-33(84)50(94)55(99)42(21)44-23(72(110)118-61)11-35(86)52(96)57(44)101)116-74(112)25-13-37(88)54(98)59(103)60(25)115-39-8-20(7-32(83)49(39)93)69(107)123-75-65(122-68(106)19-5-30(81)48(92)31(82)6-19)64(121-67(105)18-3-28(79)47(91)29(80)4-18)63-41(117-75)16-114-71(109)22-10-34(85)51(95)56(100)43(22)45-24(73(111)120-63)12-36(87)53(97)58(45)102/h1-14,38,40-41,61-65,75,77-103H,15-16H2/t38-,40-,41+,61+,62+,63+,64+,65-,75+/m1/s1 |
| InChI Key | OJEDPTYTCXLCFV-BPSHUSJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C75H54O48 |
| Molecular Weight | 1723.20 g/mol |
| Exact Mass | 1722.1784534 g/mol |
| Topological Polar Surface Area (TPSA) | 818.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [(1R,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e18807f0-8504-11ee-afb5-8def406fc09f.jpg "2D Structure of [(1R,2S)-1-[(10S,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[5-[[(10S,11S,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.26% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.84% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.77% | 95.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.23% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.23% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.12% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 93.84% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.69% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.20% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.65% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.89% | 96.21% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.87% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.71% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.77% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.39% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.18% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.99% | 95.64% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.96% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.54% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.09% | 92.62% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.38% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.83% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.47% | 93.40% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.65% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163105372 |
| LOTUS | LTS0199091 |
| wikiData | Q105193028 |