Summary

IMPPAT Phytochemical identifier: IMPHY000974

Phytochemical name: Cinncassiol d2

Synonymous chemical names:
cinncassiol d2

External chemical identifiers:
CID:46173969

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Chemical structure information

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

InChI:
InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15?,16-,17+,18+,19?,20+/m0/s1

InChIKey:
SHKTYUCWKCFSRV-BLYNCRBLSA-N

DeepSMILES:
OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@]C9C7)C))O)CC[C@]5C)O))))))))))O)))))C

Functional groups:
CC(C)(O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph/Node level:
C1CC2C3CC4OC(C2C1)C1C4CCC31

Scaffold Graph level:
C1CC2C3CC4CC(C2C1)C1C4CCC31

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.784

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Chemical structure download