IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Cynodontin
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY002758
Phytochemical name:
Cynodontin
Synonymous chemical names:
cynodontin
External chemical identifiers:
CID:10148
,
ChEMBL:CHEMBL1968934
,
ZINC:ZINC000004995654
,
FDASRS:XV8PGZ10OT
,
SureChEMBL:SCHEMBL9172388
Chemical structure information
SMILES:
Cc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O
InChI:
InChI=1S/C15H10O6/c1-5-4-8(18)11-12(13(5)19)15(21)10-7(17)3-2-6(16)9(10)14(11)20/h2-4,16-19H,1H3
InChIKey:
NFQXCHAJWVRYND-UHFFFAOYSA-N
DeepSMILES:
CcccO)ccc6O))C=O)ccC6=O))cO)ccc6O
Functional groups:
cC(c)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21
Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12
Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Anthracenes
ClassyFire Subclass:
Anthraquinones
NP Classifier Biosynthetic pathway:
Polyketides
NP Classifier Superclass:
Polycyclic aromatic polyketides
NP Classifier Class:
Anthracyclines, Anthraquinones and anthrones
NP-Likeness score:
1.113
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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