PlantaeDB Logo
Login Sign-up

(1R,13E,17S,18S,22S,33S)-18-[(1S)-1,2-dihydroxyethyl]-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,19,23-trioxahexacyclo[23.7.1.12,6.07,12.017,22.027,32]tetratriaconta-2(34),3,5,7(12),8,10,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID ffd7530b-d7b3-4632-b5ff-c536d4a858ac
Taxonomy Lignans, neolignans and related compounds > Lignan lactones
IUPAC Name (1R,13E,17S,18S,22S,33S)-18-[(1S)-1,2-dihydroxyethyl]-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,19,23-trioxahexacyclo[23.7.1.12,6.07,12.017,22.027,32]tetratriaconta-2(34),3,5,7(12),8,10,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid
SMILES (Canonical) C1=CC(=C(C2=C1C=CC(=O)OC3C(C=C(OC3C(CO)O)C(=O)O)OC(=O)C4=CC5=CC(=C(C=C5C(C4C(=O)O)C6=CC2=C(C(=C6)O)O)O)O)O)O
SMILES (Isomeric) C1=CC(=C(C2=C1/C=C/C(=O)O[C@H]3[C@H](C=C(O[C@H]3[C@H](CO)O)C(=O)O)OC(=O)C4=CC5=CC(=C(C=C5[C@H]([C@@H]4C(=O)O)C6=CC2=C(C(=C6)O)O)O)O)O)O
InChI InChI=1S/C35H28O17/c36-11-22(41)31-32-23(10-24(50-31)33(45)46)51-35(49)17-5-13-7-19(38)20(39)9-15(13)26(28(17)34(47)48)14-6-16(29(43)21(40)8-14)27-12(2-4-25(42)52-32)1-3-18(37)30(27)44/h1-10,22-23,26,28,31-32,36-41,43-44H,11H2,(H,45,46)(H,47,48)/b4-2+/t22-,23-,26+,28+,31-,32-/m0/s1
InChI Key JXUUDAFDNVUHED-NTZRBVCLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C35H28O17
Molecular Weight 720.60 g/mol
Exact Mass 720.13264942 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,13E,17S,18S,22S,33S)-18-[(1S)-1,2-dihydroxyethyl]-4,5,8,9,29,30-hexahydroxy-15,24-dioxo-16,19,23-trioxahexacyclo[23.7.1.12,6.07,12.017,22.027,32]tetratriaconta-2(34),3,5,7(12),8,10,13,20,25,27,29,31-dodecaene-20,33-dicarboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.81% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.18% 91.49%
CHEMBL2581 P07339 Cathepsin D 95.37% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.29% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.91% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.17% 89.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 90.17% 96.37%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.40% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.83% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.97% 99.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.71% 94.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.14% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.22% 90.71%
CHEMBL3194 P02766 Transthyretin 82.75% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.05% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.02% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.72% 93.56%

Plants that contains it

Top
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.
Bazzania trilobata

Cross-Links

Top
PubChem 162987688
LOTUS LTS0076951
wikiData Q105136809