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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
3	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
6	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
7	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.