Summary

IMPPAT Phytochemical identifier: IMPHY000778

Phytochemical name: Cinncassiol C3

Synonymous chemical names:
cinncassiol c3

External chemical identifiers:
CID:46173964, ChEBI:81237

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Chemical structure information

SMILES:
C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@@](C3=O)(C)[C@@](CC(=O)C2(C)C1)(O)C(C)C)O)O

InChI:
InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3/t11-,13+,15?,16+,17-,18-,19-,20-/m0/s1

InChIKey:
IJPNDQQOKFKBRG-ZPZYUIKSSA-N

DeepSMILES:
C[C@H]CC[C@][C@@][C@@H]6O))O[C@@][C@@]C5=O))C)[C@@]CC=O)C9C)C7))))O)CC)C))))O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(=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: Sesquiterpenoids

NP Classifier Class: Picrotoxane sesquiterpenoids

NP-Likeness score: 2.004

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Chemical structure download