IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Allamandicin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY003504
Phytochemical name:
Allamandicin
Synonymous chemical names:
allamandicin
External chemical identifiers:
CID:317838
,
ChEMBL:CHEMBL1996534
Chemical structure information
SMILES:
COC(=O)C1=COC2C3C1C=CC13OC(=O)C(C1O2)C(O)C
InChI:
InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3
InChIKey:
RMYLCIMGXGYTTK-UHFFFAOYSA-N
DeepSMILES:
COC=O)C=COCCC6C=CC5OC=O)CC5O%11))CO)C
Functional groups:
CC=CC, CO, COC(=O)C1=COC(OC)CC1, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2OC3OC=CC4C=CC2(O1)C43
Scaffold Graph/Node level:
OC1CC2OC3OCCC4CCC2(O1)C43
Scaffold Graph level:
CC1CC2CC3CCCC4CCC2(C1)C43
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Lipids and lipid-like molecules
ClassyFire Class:
Prenol lipids
ClassyFire Subclass:
Terpene lactones
NP Classifier Biosynthetic pathway:
Terpenoids
NP Classifier Superclass:
Monoterpenoids
NP Classifier Class:
Iridoids monoterpenoids
NP-Likeness score:
2.754
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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