Summary

IMPPAT Phytochemical identifier: IMPHY010654

Phytochemical name: Methylzedoarondiol

Synonymous chemical names:
methylzedoarondiol

Chemical structure information

SMILES:
CO[C@]1(C)CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O

InChI:
InChI=1S/C16H26O3/c1-10(2)11-8-13-12(6-7-15(13,3)18)16(4,19-5)9-14(11)17/h12-13,18H,6-9H2,1-5H3/t12-,13+,15+,16-/m1/s1

InChIKey:
JWPQPLGWOCJRTA-BFJAYTPKSA-N

DeepSMILES:
CO[C@]C)CC=O)C=CC)C))C[C@H][C@H]7CC[C@]5C)O

Functional groups:
CC(=O)C(C)=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC2CCC1=O

Scaffold Graph/Node level:
CC1CC2CCCC2CCC1O

Scaffold Graph level:
CC1CCC2CCCC2CC1C

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.518

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Chemical structure download