(2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Internal ID | 28a7bc15-4c7a-4b4c-8b2e-49c996ccc25e |
Taxonomy | Lignans, neolignans and related compounds > Cyclobutane lignans |
IUPAC Name | (2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C2C(C(C2C(=O)OC(CC3=CC(=C(C=C3)O)O)C(=O)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O)O |
SMILES (Isomeric) | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@@H]2[C@@H]([C@H]([C@H]2C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)O)C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O)O)O |
InChI | InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-/m1/s1 |
InChI Key | SUYLTDFWHNXGDX-DFPPRZEMSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C36H32O16 |
Molecular Weight | 720.60 g/mol |
Exact Mass | 720.16903493 g/mol |
Topological Polar Surface Area (TPSA) | 289.00 Ų |
XlogP | 3.50 |
BDBM50446664 |
(2R,2'R)-2,2'-(((1R,2R,3R,4R)-3,4-Bis(3,4-dihydroxyphenyl)cyclobutanedicarbonyl)bis(oxy))bis(3-(3,4-dihydroxyphenyl)propanoic acid) |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
CHEMBL4977 | P05412 | Proto-oncogene c-JUN |
1300 nM |
IC50 |
via CMAUP
|
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.83% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.99% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.49% | 99.15% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.50% | 99.17% |
CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.93% | 96.95% |
CHEMBL3194 | P02766 | Transthyretin | 82.65% | 90.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.35% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.81% | 91.19% |
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.
Plectranthus amboinicus |
PubChem | 76335838 |
NPASS | NPC228940 |
ChEMBL | CHEMBL3113338 |
LOTUS | LTS0252727 |
wikiData | Q105261680 |