Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008178

Phytochemical name: 1,2,3,4,5,6,7,8-Octahydro-1,4-dimethyl-7-(1-methylethylidene)azulene monoepoxide

Synonymous chemical names:
epoxyguaiene, Epoxyguaiene

External chemical identifiers:
CID:CID_92288133

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Chemical structure information

SMILES:
C[C@H]1CC[C@@]2(CC3=C1CC[C@@H]3C)OC2(C)C

InChI:
InChI=1S/C15H24O/c1-10-5-6-12-11(2)7-8-15(9-13(10)12)14(3,4)16-15/h10-11H,5-9H2,1-4H3/t10-,11-,15-/m0/s1

InChIKey:
UNUMEFUKAQEVMS-PGUXBMHVSA-N

DeepSMILES:
C[C@H]CC[C@@]CC=C7CC[C@@H]5C)))))))OC3C)C

Functional groups:
CC1(C)O[C@@]1(C)C, CC(=C(C)C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2=C(C1)CC1(CCC2)CO1

Scaffold Graph/Node level:
C1CC2CCCC3(CO3)CC2C1

Scaffold Graph level:
C1CC2CCCC3(CC3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Epoxides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 1.955

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Chemical structure download