Details of the Drug

General Information of Drug (ID: DMEAUK5)

• Drug Name: CALCEOLARIOSIDE B
• Synonyms: Calceolarioside B; 105471-98-5; Calceorioside B; CHEMBL518414; CHEBI:68345; Nuomioside A; Calceolarioside-B; AC1NRV68; MEGxp0_000508; ACon1_000407; DTXSID70414938; MolPort-001-740-673; ZINC14512219; BDBM50269516; AKOS016010662; MCULE-4912944466; NCGC00169106-01; AJ-64948; KB-279900; ST24046273; Y0045; 3,4-Dihydroxyphenethyl 6-O-[3-(3,4-dihydroxyphenyl)propenoyl]-beta-D-glucopyranoside; NCGC00169106-02![(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
  InChI: InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
  InChIKey: LFKQVVDFNHDYNK-FOXCETOMSA-N
• Cross-matching ID:
  PubChem CID: 5273567
  ChEBI ID: CHEBI:68345
  CAS Number: 105471-98-5
  TTD ID: D0W7JA

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.