IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
6-O-Galloylsucrose
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY013168
Phytochemical name:
6-O-Galloylsucrose
Synonymous chemical names:
6-o-galloylsucrose
External chemical identifiers:
CID:14055557
Chemical structure information
SMILES:
OCC1OC(C(C1O)O)(CO)OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O
InChI:
InChI=1S/C19H26O15/c20-3-9-13(26)16(29)19(5-21,33-9)34-18-15(28)14(27)12(25)10(32-18)4-31-17(30)6-1-7(22)11(24)8(23)2-6/h1-2,9-10,12-16,18,20-29H,3-5H2
InChIKey:
SNSUBUCSOCHKOG-UHFFFAOYSA-N
DeepSMILES:
OCCOCCC5O))O))CO))OCOCCOC=O)cccO)ccc6)O))O))))))))CCC6O))O))O
Functional groups:
CO, COC(C)OC(C)(C)OC, cC(=O)OC, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(OC2CCCO2)O1)c1ccccc1
Scaffold Graph/Node level:
OC(OCC1CCCC(OC2CCCO2)O1)C1CCCCC1
Scaffold Graph level:
CC(CCC1CCCC(CC2CCCC2)C1)C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Benzenoids
ClassyFire Class:
Benzene and substituted derivatives
ClassyFire Subclass:
Benzoic acids and derivatives
NP Classifier Biosynthetic pathway:
Shikimates and Phenylpropanoids
NP Classifier Superclass:
Phenolic acids (C6-C1)
NP-Likeness score:
1.812
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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