Details of the Drug

General Information of Drug (ID: DM7ROJI)

Drug Name
E-6-O-p-methoxycinnamoyl scandoside methyl ester
Synonyms
CHEMBL447012; E-6-O-p-methoxycinnamoyl scandoside methyl ester; BDBM50305815; 6-O-E-p-methoxycinnamoyl scandoside methyl ester; (1S)-1alpha-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,7aalpha-tetrahydro-5alpha-[[(E)-4-methoxycinnamoyl]oxy]-7-hydroxymethylcyclopenta[c]pyran-4-carboxylic acid methyl ester
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 564.5
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C27H32O13
IUPAC Name
methyl (1S,4aS,5R,7aS)-7-(hydroxymethyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Canonical SMILES
COC1=CC=C(C=C1)/C=C/C(=O)O[C@@H]2C=C([C@@H]3[C@H]2C(=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)CO
InChI
InChI=1S/C27H32O13/c1-35-15-6-3-13(4-7-15)5-8-19(30)38-17-9-14(10-28)20-21(17)16(25(34)36-2)12-37-26(20)40-27-24(33)23(32)22(31)18(11-29)39-27/h3-9,12,17-18,20-24,26-29,31-33H,10-11H2,1-2H3/b8-5+/t17-,18-,20-,21+,22-,23+,24-,26+,27+/m1/s1
InChIKey
VBHBNHXZBKWQNO-BIIYMWGFSA-N
Cross-matching ID
PubChem CID
44584782
ChEBI ID
CHEMBL447012
TTD ID
D04SPO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Evaluation of human neutrophil elastase inhibitory effect of iridoid glycosides from Hedyotis diffusa. Bioorg Med Chem Lett. 2010 Jan 15;20(2):513-5.