Summary

IMPPAT Phytochemical identifier: IMPHY003765

Phytochemical name: Edulan I

Synonymous chemical names:
edulan i

Chemical structure information

SMILES:
C[C@H]1CC=C2[C@@](O1)(C)C=CCC2(C)C

InChI:
InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3/t10-,13+/m0/s1

InChIKey:
HUXGOQHTDHIKSS-GXFFZTMASA-N

DeepSMILES:
C[C@H]CC=C[C@@]O6)C)C=CCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2OCCC=C2CC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes

NP-Likeness score: 2.707

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Chemical structure download