[(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Internal ID | 170d2be0-9c5f-48b4-8e59-587ccea8a35a |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10R,11R)-10-[(14R,15S,19S)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(C(C(O1)(C2C3C(OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H]([C@@H]([C@@](O1)([C@@H]2[C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O |
InChI | InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2/t17-,18-,25+,30+,37-,38+,39+,40+,46+/m1/s1 |
InChI Key | LXOYSAZBVCZIGP-UGZVQGQRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H36O30 |
Molecular Weight | 1068.80 g/mol |
Exact Mass | 1068.12913973 g/mol |
Topological Polar Surface Area (TPSA) | 525.00 Ų |
XlogP | -0.80 |
There are no found synonyms. |
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 | 99.72% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.26% | 91.49% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.19% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.80% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.26% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 91.59% | 98.95% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.00% | 83.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.99% | 97.21% |
CHEMBL2535 | P11166 | Glucose transporter | 89.77% | 98.75% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.77% | 96.38% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.71% | 96.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.68% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.81% | 90.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.00% | 86.33% |
CHEMBL204 | P00734 | Thrombin | 85.57% | 96.01% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.53% | 85.14% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.21% | 94.42% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.57% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.44% | 95.56% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.89% | 99.17% |
CHEMBL3194 | P02766 | Transthyretin | 82.14% | 90.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.14% | 97.09% |
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.
To see more specific details click the taxa you are interested in.
Elaeagnus umbellata |
PubChem | 162945099 |
LOTUS | LTS0082183 |
wikiData | Q105158988 |