Summary

IMPPAT Phytochemical identifier: IMPHY009842

Phytochemical name: beta-Agarofuran

Synonymous chemical names:
β-agarofurans

External chemical identifiers:
CID:6431303

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Chemical structure information

SMILES:
CC1(C)O[C@@]23C[C@H]1CCC3(C)CCC=C2

InChI:
InChI=1S/C14H22O/c1-12(2)11-6-9-13(3)7-4-5-8-14(13,10-11)15-12/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13?,14-/m1/s1

InChIKey:
IEZDOTGOEOFYHV-AODWJNRKSA-N

DeepSMILES:
CCC)O[C@]C[C@H]5CCC6C)CCC=C%10

Functional groups:
CC=CC, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CC(CCC2CC1)CO3

Scaffold Graph/Node level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph level:
C1CCC23CCC(CCC2C1)C3

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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: Agarofuran sesquiterpenoids, Eremophilane sesquiterpenoids, Eudesmane sesquiterpenoids

NP-Likeness score: 2.897

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Chemical structure download