Summary

IMPPAT Phytochemical identifier: IMPHY000802

Phytochemical name: Cinncassiol C2

Synonymous chemical names:
cinncassiol c2

External chemical identifiers:
CID:46173965, ChEBI:81238

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Chemical structure information

SMILES:
CC(C1=CC(=O)C2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C

InChI:
InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16?,17-,18-,19-,20-/m0/s1

InChIKey:
GUZTTZMSRBAQKX-NAWWXDNCSA-N

DeepSMILES:
CCC=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C

Functional groups:
CC(=O)C=C(C)C, CC(C)=O, CO, C[C@](C)(O)OC

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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 Classifier Superclass: Diterpenoids

NP Classifier Class: Cyathane diterpenoids

NP-Likeness score: 2.219

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Chemical structure download