(2R,3R)-2,3-dihydroxy-3-[(10R,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propanal
Internal ID | dd671e66-f19c-41d1-80a2-66bb52f368cf |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | (2R,3R)-2,3-dihydroxy-3-[(10R,11S)-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]propanal |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C(C(C=O)O)O)O |
SMILES (Isomeric) | C1[C@@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)O)O)O |
InChI | InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2/t9-,10-,21+,28+/m0/s1 |
InChI Key | GXGFDWGVOITBNW-WWOWTDEASA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H22O22 |
Molecular Weight | 782.50 g/mol |
Exact Mass | 782.06027233 g/mol |
Topological Polar Surface Area (TPSA) | 385.00 Ų |
XlogP | 0.00 |
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 | 99.21% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.54% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.27% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.08% | 85.14% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.55% | 91.49% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.38% | 89.34% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.29% | 89.63% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.44% | 99.15% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.25% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.16% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
CHEMBL3194 | P02766 | Transthyretin | 83.87% | 90.71% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.38% | 85.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.49% | 91.38% |
CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.25% | 90.24% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.45% | 95.64% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.10% | 92.88% |
CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.09% | 96.11% |
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.
Punica granatum |
PubChem | 154497313 |
LOTUS | LTS0103250 |
wikiData | Q105023058 |