2-[(7,8,9,12,13,14,20,28,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl)oxy]-3,4,5-trihydroxybenzoic acid
Internal ID | 25162e99-1d65-4323-89c2-13031ae2facf |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | 2-[(7,8,9,12,13,14,20,28,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl)oxy]-3,4,5-trihydroxybenzoic acid |
SMILES (Canonical) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C41H28O27/c42-12-1-8-18(26(51)22(12)47)19-9(2-13(43)23(48)27(19)52)40(61)68-35-34(67-39(8)60)33-17(64-41(35)62)6-63-37(58)7-4-16(46)32(65-31-11(36(56)57)5-15(45)25(50)30(31)55)29(54)21(7)20-10(38(59)66-33)3-14(44)24(49)28(20)53/h1-5,17,33-35,41-55,62H,6H2,(H,56,57) |
InChI Key | YIAIIQIQNCQMBZ-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H28O27 |
Molecular Weight | 952.60 g/mol |
Exact Mass | 952.08179561 g/mol |
Topological Polar Surface Area (TPSA) | 464.00 Ų |
XlogP | 1.30 |
There are no found synonyms. |
![2D Structure of 2-[(7,8,9,12,13,14,20,28,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl)oxy]-3,4,5-trihydroxybenzoic acid 2D Structure of 2-[(7,8,9,12,13,14,20,28,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-29-yl)oxy]-3,4,5-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ceb7e6e0-858d-11ee-aae9-ad3b49ea638d.jpg)
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 | 98.24% | 91.11% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.13% | 89.63% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.59% | 99.15% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.62% | 99.23% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.03% | 91.49% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.90% | 94.42% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.96% | 94.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.60% | 96.09% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.26% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 86.26% | 90.71% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.92% | 83.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.46% | 96.95% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.25% | 91.71% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.15% | 97.21% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.54% | 95.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.48% | 98.95% |
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.
Alnus sieboldiana |
Platycarya strobilacea |
PubChem | 14427344 |
LOTUS | LTS0218670 |
wikiData | Q105348705 |