Summary

IMPPAT Phytochemical identifier: IMPHY000884

Phytochemical name: (1R,2R,3S,6S,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-3,9,14-triol

Synonymous chemical names:
cinncassiol d1

External chemical identifiers:
CID:46173968

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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@@H](C2(C1)C)CC[C@]3(C)O)O)C

InChI:
InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16?,17-,18+,19?,20+/m0/s1

InChIKey:
RZCWUZMNOGOMNA-BLACLICWSA-N

DeepSMILES:
OCC[C@@H]C[C@@H][C@@][C@@]5C)CO)O[C@@H]5[C@H][C@@H]C9C7)C))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-Likeness score: 2.826

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Chemical structure download