Details of the Drug

General Information of Drug (ID: DMYPLZ8)

Drug Name
Cristacarpin
Synonyms
Cristacarpin; Erythrabyssin I; 74515-47-2; Crystacarpin; CHEMBL454849; CHEBI:3917; AC1L2QIR; AC1Q70TT; SCHEMBL4740053; MolPort-005-945-627; ZINC4098607; LMPK12070114; BDBM50317430; 9166AF; 6h-benzofuro(3,2-c)(1)benzopyran-3,6a(11ah)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-,(6as-cis)-; C10206; 6H-Benzofuro(3,2-c)(1)benzopyran-3,6a(11aH)-diol, 9-methoxy-10-(3-methyl-2-butenyl)-, (6aS-cis)-; 6H-Benzofuro[3,2-c][1]benzopyran-3,6a(11aH)-diol,9-methoxy-10-(3-methyl-2-buten-1-yl)-, (6aS,11aS)-
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): 0 Molecular Weight (mw) 354.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H22O5
IUPAC Name
(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
Canonical SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C
InChI
InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
InChIKey
ZHPYEBFYLDGZKF-LEWJYISDSA-N
Cross-matching ID
PubChem CID
126540
ChEBI ID
CHEBI:3917
CAS Number
74515-47-2
TTD ID
D00PAS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Prenylated pterocarpans as bacterial neuraminidase inhibitors. Bioorg Med Chem. 2010 May 1;18(9):3335-44.