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
• #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
  CAS Number: 84744-28-5
  TTD ID: D0L8CK

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]

References

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