Details of the Drug

General Information of Drug (ID: DM3YUGA)

Drug Name
Pancratistatin
Synonyms
Pancratistatin; (+)-Pancratistatin; NSC349156; MLS002701837; AC1L9BE4; SCHEMBL93612; CHEMBL419335; VREZDOWOLGNDPW-ALTGWBOUSA-N; ZINC4097654; (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one; NSC-349156; SMP1_000217; NCI60_003105; B844009K070; C08535
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 325.27
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 0
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C14H15NO8
IUPAC Name
(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Canonical SMILES
C1OC2=C(O1)C(=C3C(=C2)C4C(C(C(C(C4O)O)O)O)NC3=O)O
InChI
InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1
InChIKey
VREZDOWOLGNDPW-ALTGWBOUSA-N
Cross-matching ID
PubChem CID
441597
ChEBI ID
CHEBI:7906
CAS Number
96203-70-2
VARIDT ID
DR01601

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Caspase-3 (CASP3) OTIJRBE7 CASP3_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Identification of compounds that correlate with ABCG2 transporter function in the National Cancer Institute Anticancer Drug Screen. Mol Pharmacol. 2009 Nov;76(5):946-56.
2 Pancratistatin causes early activation of caspase-3 and the flipping of phosphatidyl serine followed by rapid apoptosis specifically in human lymphoma cells. Cancer Chemother Pharmacol. 2005 Jul;56(1):29-38. doi: 10.1007/s00280-004-0941-8. Epub 2005 Feb 22.