[(3R,4R,5R)-6-methyl-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11R,12S)-3,4,5,22,23-pentahydroxy-11,12,13-trimethyl-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate
Internal ID | 00fd27fa-00ca-42c7-b3be-c2fc16a783ca |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(3R,4R,5R)-6-methyl-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10S,11R,12S)-3,4,5,22,23-pentahydroxy-11,12,13-trimethyl-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]benzoate |
SMILES (Canonical) | CC1C(C2C(COC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)OC5=C(C(=C(C=C5C(=O)OC6C(OC(C(C6OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)C)COC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)OC1C)C |
SMILES (Isomeric) | C[C@@H]1[C@@H](C(OC2[C@H]1OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)OC2)OC5=C(C(=C(C=C5C(=O)O[C@H]6[C@@H]([C@@H](C(OC6COC(=O)C7=CC(=C(C(=C7)O)O)O)C)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)O)O)C)C |
InChI | InChI=1S/C58H52O32/c1-16-17(2)48-35(84-18(16)3)14-83-56(79)24-13-34(44(72)46(74)38(24)37-23(57(80)87-48)11-32(65)42(70)45(37)73)86-50-25(12-33(66)43(71)47(50)75)58(81)89-51-36(15-82-53(76)20-5-26(59)39(67)27(60)6-20)85-19(4)49(88-54(77)21-7-28(61)40(68)29(62)8-21)52(51)90-55(78)22-9-30(63)41(69)31(64)10-22/h5-13,16-19,35-36,48-49,51-52,59-75H,14-15H2,1-4H3/t16-,17+,18?,19?,35?,36?,48-,49+,51+,52+/m0/s1 |
InChI Key | XNTMFHCBZXYPAS-PROGSAJMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C58H52O32 |
Molecular Weight | 1261.00 g/mol |
Exact Mass | 1260.2441695 g/mol |
Topological Polar Surface Area (TPSA) | 529.00 Ų |
XlogP | 5.10 |
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 |
---|---|---|---|---|
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.88% | 95.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.23% | 91.49% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.56% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.89% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.65% | 94.00% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.15% | 94.42% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.98% | 96.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.25% | 97.21% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.97% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.61% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.88% | 90.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.21% | 92.50% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.56% | 95.64% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.67% | 99.15% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.40% | 91.19% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.22% | 96.00% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.10% | 82.38% |
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.
Quercus suber |
PubChem | 162870658 |
LOTUS | LTS0164848 |
wikiData | Q105331952 |