Summary

IMPPAT Phytochemical identifier: IMPHY001850

Phytochemical name: Graecunin G

Synonymous chemical names:
graecunin g

External chemical identifiers:
CID:156784

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Chemical structure information

SMILES:
OCC1OC(OC2C(OCC3OC(OC4CCC5(C(=CCC6C5CCC5(C6CC6C5C(C)C5(O6)CCC(CO5)C)C)C4)C)C(C(C3O)O)O)OC(C(C2O)O)C)C(C(C1O)O)O

InChI:
InChI=1S/C45H72O17/c1-19-8-13-45(56-17-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)58-40-37(53)35(51)33(49)29(60-40)18-55-42-39(36(52)31(47)21(3)57-42)61-41-38(54)34(50)32(48)28(16-46)59-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3

InChIKey:
CLTHDRYPLHEQEI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCOCOCCCCC=CCCC6CCCC6CCC5CC)CO5)CCCCO6))C))))))))))C))))))))C6))C))))))CCC6O))O))O)))))))OCCC6O))O))C))))))CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCC(COC4OCCCC4OC4CCCCO4)O3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OCC2CCCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)O2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 2.596

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Chemical structure download