Summary

IMPPAT Phytochemical identifier: IMPHY000895

Phytochemical name: (1R,2S,4S,6R,10S,11S,13S,14S)-11-(1-hydroxypropan-2-yl)-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-4,6,9,14-tetrol

Synonymous chemical names:
cincassiol d3, cinncassiol d3

External chemical identifiers:
CID:46173970

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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)C[C@@H](C3C)O)O)C

InChI:
InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16?,17+,18+,19?,20+/m0/s1

InChIKey:
HQUSKUTUDDZKOD-UTOMUYHSSA-N

DeepSMILES:
OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@]C9C7)C))O)C[C@@H]C5C))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-Likeness score: 2.957

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Chemical structure download