IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Pseudoaspidin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY004345
Phytochemical name:
Pseudoaspidin
Synonymous chemical names:
pseudoaspidin
External chemical identifiers:
CID:5320755
,
ZINC:ZINC000014681710
,
MolPort-039-339-086
Chemical structure information
SMILES:
CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)OC)c(c(c1OC)C)O
InChI:
InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3
InChIKey:
ASBDWVACJRRBIZ-UHFFFAOYSA-N
DeepSMILES:
CCCC=O)ccO)cCccO)cC)ccc6O))C=O)CCC)))))OC)))))))ccc6OC)))C))O
Functional groups:
cC(C)=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(Cc2ccccc2)cc1
Scaffold Graph/Node level:
C1CCC(CC2CCCCC2)CC1
Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Benzene and substituted derivatives
ClassyFire Subclass:
Diphenylmethanes
NP Classifier Biosynthetic pathway:
Polyketides
NP Classifier Superclass:
Phloroglucinols
NP Classifier Class:
Dimeric phloroglucinols
NP-Likeness score:
0.811
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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