IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Norcepharadione B
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY003329
Phytochemical name:
Norcepharadione B
Synonymous chemical names:
norcepharadione b
External chemical identifiers:
CID:189168
,
ChEMBL:CHEMBL227414
,
ZINC:ZINC000006017923
,
MolPort-035-705-677
Chemical structure information
SMILES:
COc1cc2C(=O)C(=O)Nc3c2c(c1OC)c1ccccc1c3
InChI:
InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21)
InChIKey:
BAGGDUOPTSQTHD-UHFFFAOYSA-N
DeepSMILES:
COcccC=O)C=O)Ncc6cc%10OC)))cccccc6c%10
Functional groups:
cNC(=O)C(c)=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1Nc2cc3ccccc3c3cccc(c23)C1=O
Scaffold Graph/Node level:
OC1NC2CC3CCCCC3C3CCCC(C1O)C23
Scaffold Graph level:
CC1CC2CC3CCCCC3C3CCCC(C1C)C23
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
ClassyFire Class:
Aporphines
ClassyFire Subclass:
4,5-dioxoaporphines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Tyrosine alkaloids
NP Classifier Class:
Aporphine alkaloids
NP-Likeness score:
0.925
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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