Summary

IMPPAT Phytochemical identifier: IMPHY013476

Phytochemical name: Cinncassiol C

Synonymous chemical names:
cinncassiol c

External chemical identifiers:
CID:75144796, ChEBI:141539

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Chemical structure information

SMILES:
OCC(C1=CC(=O)C2(CC3(C1(C)C(=O)C1(O3)C2(O)CCC(C1O)C)O)C)C

InChI:
InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3

InChIKey:
BKRBOORGXGTRIL-UHFFFAOYSA-N

DeepSMILES:
OCCC=CC=O)CCCC7C)C=O)CO5)C7O)CCCC6O))C))))))))O)))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=O)C34CCCCC3C1CC2O4

Scaffold Graph/Node level:
OC1CCC2C3CC1C1CCCCC1(O3)C2O

Scaffold Graph level:
CC1CCC2C3CC1C1CCCCC1(C3)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.248

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Chemical structure download