Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018283

Phytochemical name: 1,10 Beta-Epoxy-6-oxofuranoeremophilane

Synonymous chemical names:
1,10 beta-Epoxy-6-oxofuranoeremophilane

Chemical structure information

SMILES:
C[C@H]1CC[C@@H]2[C@]3([C@]1(C)C(=O)c1c(C3)occ1C)O2

InChI:
InChI=1S/C15H18O3/c1-8-7-17-10-6-15-11(18-15)5-4-9(2)14(15,3)13(16)12(8)10/h7,9,11H,4-6H2,1-3H3/t9-,11+,14-,15+/m0/s1

InChIKey:
TYRVJWYZYYPKEA-OCVOHJKQSA-N

DeepSMILES:
C[C@H]CC[C@@H][C@][C@]6C)C=O)ccC6)occ5C))))))))O3

Functional groups:
C[C@H]1O[C@@]1(C)C, cC(=O)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccoc2CC23OC2CCCC13

Scaffold Graph/Node level:
OC1C2CCOC2CC23OC2CCCC13

Scaffold Graph level:
CC1C2CCCC2CC23CC2CCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eremophilane sesquiterpenoids

NP-Likeness score: 2.739

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Chemical structure download