[(10S,11S,12S,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] 2-[[(10S,11R,12S,15S)-3,4,5,13,21,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-22-yl]oxy]-3,4,5-trihydroxybenzoate
Internal ID | a9a651be-665e-47fe-af9e-cd4a81640e45 |
Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
IUPAC Name | [(10S,11S,12S,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] 2-[[(10S,11R,12S,15S)-3,4,5,13,21,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-22-yl]oxy]-3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)OC7=C(C(=C(C=C7C(=O)OC8C(C9C(COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)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(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)OC7=C(C(=C(C=C7C(=O)O[C@H]8[C@H]([C@@H]9[C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)OC8O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)80)59(92)109-55-53-33(104-67(100)57(55)111-61(94)16-5-26(73)41(82)27(74)6-16)13-103-63(96)18-10-32(79)52(49(90)38(18)37-20(65(98)107-53)9-30(77)44(85)48(37)89)106-51-21(11-31(78)45(86)50(51)91)66(99)112-58-56(110-60(93)15-3-24(71)40(81)25(72)4-15)54-34(105-68(58)101)12-102-62(95)17-7-28(75)42(83)46(87)35(17)36-19(64(97)108-54)8-29(76)43(84)47(36)88/h1-11,33-34,53-58,67-91,100-101H,12-13H2/t33-,34+,53-,54-,55+,56-,57-,58-,67?,68?/m0/s1 |
InChI Key | GYMKFSVPWNKBFJ-HISURSHVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C68H50O44 |
Molecular Weight | 1571.10 g/mol |
Exact Mass | 1570.1674948 g/mol |
Topological Polar Surface Area (TPSA) | 744.00 Ų |
XlogP | 2.40 |
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 | 98.96% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.92% | 91.49% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.05% | 83.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.50% | 97.21% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.46% | 94.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.36% | 95.17% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.39% | 94.42% |
CHEMBL3194 | P02766 | Transthyretin | 87.67% | 90.71% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.50% | 86.33% |
CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.34% | 96.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.82% | 99.15% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.53% | 95.56% |
CHEMBL4208 | P20618 | Proteasome component C5 | 84.29% | 90.00% |
CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.58% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.54% | 97.09% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 82.06% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 80.80% | 96.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.58% | 96.95% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
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.
Eucalyptus alba |
PubChem | 101629793 |
LOTUS | LTS0092895 |
wikiData | Q105023910 |