(10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid
Internal ID | c588dc8b-ce3d-45df-bd1b-d91b52d335f9 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | (10R,11S)-11-[(10R,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carboxylic acid |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H](OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)C(=O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
InChI | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)37(59)65-19-7-64-38(60)9-3-15(44)25(49)29(53)20(9)21-10(4-16(45)26(50)30(21)54)39(61)66-33(19)34-35(36(57)58)68-41(63)12-6-18(47)28(52)32(56)23(12)22-11(40(62)67-34)5-17(46)27(51)31(22)55/h1-6,19,33-35,42-56H,7H2,(H,57,58)/t19-,33-,34+,35-/m1/s1 |
InChI Key | RBCBWTZJWLFGTN-RSWITDGQSA-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) | 472.00 Ų |
XlogP | 1.90 |
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 | 99.33% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.85% | 99.17% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.64% | 83.00% |
CHEMBL3194 | P02766 | Transthyretin | 90.45% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.00% | 89.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.11% | 97.21% |
CHEMBL2581 | P07339 | Cathepsin D | 83.84% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.62% | 94.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.55% | 99.15% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.60% | 95.17% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.79% | 83.57% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.56% | 94.42% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.20% | 95.50% |
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 |
Hippophae rhamnoides |
PubChem | 16142774 |
LOTUS | LTS0118593 |
wikiData | Q105233034 |