Details of the Drug

General Information of Drug (ID: DM6NPUM)

Drug Name
CALCEOLARIOSIDE A
Synonyms
Calceolarioside A; CHEMBL481635; 84744-28-5; AC1NRV65; MEGxp0_000507; ACon1_000369; MolPort-001-740-672; ZINC31156700; BDBM50259819; MCULE-7153533238; NCGC00169142-01; Calceolarioside A, > [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate; beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-; beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 4-O-[(2E)-3-(3
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): 2 Molecular Weight (mw) 478.4
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C23H26O11
IUPAC Name
[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Canonical SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O
InChI
InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1
InChIKey
UHIGZYLCYRQESL-VJWFJHQPSA-N
Cross-matching ID
PubChem CID
5273566
ChEBI ID
CHEMBL481635
CAS Number
84744-28-5
TTD ID
D0L8CK
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Protein kinase C alpha (PRKCA) TTFJ8Q1 KPCA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Phenylethanoid glycosides from Digitalis purpurea and Penstemon linarioides with PKCalpha-inhibitory activity. J Nat Prod. 1998 Nov;61(11):1410-2.