[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate
Internal ID | c0c96f92-bb15-417d-93e2-e07490cfbc1c |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate |
SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
InChI | InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(57)32(61)23(10)24-11(44(66)74-37)4-18(52)29(58)33(24)62)72-48(70)41(40)78-47(69)14-7-19(53)30(59)34(63)35(14)73-36-21(55)6-13-26-25-12(46(68)76-39(26)36)5-20(54)31(60)38(25)75-45(13)67/h1-7,22,37,40-41,48-63,70H,8H2/t22-,37-,40+,41-,48?/m1/s1 |
InChI Key | AQBKMQLOIPEZHA-HDJMFDPVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H30O30 |
Molecular Weight | 1086.70 g/mol |
Exact Mass | 1086.08218953 g/mol |
Topological Polar Surface Area (TPSA) | 500.00 Ų |
XlogP | 2.30 |
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.63% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.61% | 91.11% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.49% | 95.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.74% | 94.00% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.03% | 83.57% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.66% | 89.34% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.98% | 83.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.30% | 89.00% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.73% | 94.42% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.23% | 97.21% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.01% | 99.23% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.76% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 90.44% | 90.71% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 87.66% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.28% | 99.15% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.23% | 92.62% |
CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
CHEMBL2535 | P11166 | Glucose transporter | 83.74% | 98.75% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.85% | 96.21% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 82.06% | 96.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.66% | 100.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.28% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 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.
Eucalyptus alba |
PubChem | 16139086 |
LOTUS | LTS0160547 |
wikiData | Q104916707 |