(3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

Details

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Internal ID 5f851a41-0a6c-4e11-94eb-a783d2d2c6dc
Taxonomy Lignans, neolignans and related compounds > Dibenzylbutane lignans
IUPAC Name (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione
SMILES (Canonical) C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)C(C(=O)C2=CC(=C(C(=C2)O)O)O)(C(C(=O)C3=CC(=C(C(=C3)O)O)O)(C(C(CO)O)(C(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
SMILES (Isomeric) C1=C(C=C(C(=C1O)O)O)C(=O)C(=O)[C@@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@]([C@@H](CO)O)(C(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI InChI=1S/C34H28O22/c35-9-22(44)32(54,28(50)11-3-16(38)25(47)17(39)4-11)34(56,30(52)13-7-20(42)27(49)21(43)8-13)33(55,29(51)12-5-18(40)26(48)19(41)6-12)31(53)23(45)10-1-14(36)24(46)15(37)2-10/h1-8,22,35-44,46-49,54-56H,9H2/t22-,32+,33+,34+/m1/s1
InChI Key ZTSPDQIDEFMKOL-HRMLOKCQSA-N
Popularity 44 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28O22
Molecular Weight 788.60 g/mol
Exact Mass 788.10722252 g/mol
Topological Polar Surface Area (TPSA) 429.00 Ų
XlogP -2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxy-3,4-bis(3,4,5-trihydroxybenzoyl)-1,6-bis(3,4,5-trihydroxyphenyl)hexane-1,2,6-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 95.97% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.27% 99.17%
CHEMBL2581 P07339 Cathepsin D 90.97% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 88.94% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.45% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.75% 89.34%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.53% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.01% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.59% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.59% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.99% 89.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.01% 85.11%

Plants that contains it

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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.
Arctostaphylos uva-ursi
Fragaria × ananassa
Paeonia lactiflora

Cross-Links

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PubChem 129630482
LOTUS LTS0078623
wikiData Q105383181