[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 2-[(14R,15S,19S)-14-[(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]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate
Internal ID | 2f6ba017-115e-4cf2-8398-b44685046e17 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 2-[(14R,15S,19S)-14-[(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]-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-19-yl]-3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)OC9COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)OC9C1C2C(C3=C(C(=C(C(=C3C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)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]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)C8=C(C(=C(C=C8C(=O)O[C@@H]9COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O[C@H]9[C@H]1[C@@H]2[C@@H](C3=C(C(=C(C(=C3C(=O)O2)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI | InChI=1S/C82H54O51/c83-20-1-12(2-21(84)45(20)92)73(114)126-29-10-124-74(115)13-3-22(85)46(93)53(100)31(13)33-15(5-24(87)48(95)55(33)102)77(118)128-67(29)71-69-41(40-42(81(122)130-69)38(60(107)65(112)62(40)109)35-17(79(120)132-71)7-26(89)50(97)57(35)104)37-19(9-28(91)52(99)59(37)106)76(117)127-30-11-125-75(116)14-4-23(86)47(94)54(101)32(14)34-16(6-25(88)49(96)56(34)103)78(119)129-68(30)72-70-64(111)44-43(82(123)131-70)39(61(108)66(113)63(44)110)36-18(80(121)133-72)8-27(90)51(98)58(36)105/h1-9,29-30,41,64,67-72,83-113H,10-11H2/t29-,30-,41+,64-,67-,68-,69+,70+,71+,72+/m1/s1 |
InChI Key | WEOZNYSGUFZYKD-UUCAQAKPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C82H54O51 |
Molecular Weight | 1855.30 g/mol |
Exact Mass | 1854.1631973 g/mol |
Topological Polar Surface Area (TPSA) | 890.00 Ų |
XlogP | 3.10 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.40% | 91.49% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.49% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.65% | 89.00% |
CHEMBL2535 | P11166 | Glucose transporter | 90.44% | 98.75% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.37% | 83.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.34% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.03% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.77% | 96.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.88% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.61% | 99.15% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
CHEMBL3194 | P02766 | Transthyretin | 85.48% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.78% | 100.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.76% | 97.21% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.91% | 96.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.83% | 100.00% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.84% | 96.00% |
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 |
Melaleuca squarrosa |
PubChem | 163192024 |
LOTUS | LTS0103658 |
wikiData | Q105303236 |