Summary

IMPPAT Phytochemical identifier: IMPHY007774

Phytochemical name: Chlorogenin diacetate

Synonymous chemical names:
chlorogenin diacetate

External chemical identifiers:
CID:586898

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC(OC(=O)C)C3C(C1CC2)(C)CCC(C3)OC(=O)C)C

InChI:
InChI=1S/C31H48O6/c1-17-7-12-31(34-16-17)18(2)28-27(37-31)15-24-22-14-26(36-20(4)33)25-13-21(35-19(3)32)8-10-29(25,5)23(22)9-11-30(24,28)6/h17-18,21-28H,7-16H2,1-6H3

InChIKey:
QAJWJYRUXKIGQX-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCCOC=O)C)))CCC6CC%10)))C)CCCC6)OC=O)C))))))))))))C

Functional groups:
COC(C)(C)OC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.788

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Chemical structure download