Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017974

Phytochemical name: Zonarene

Synonymous chemical names:
Zonarene

External chemical identifiers:
CID:CID_6428488, ChEBI:CHEBI:228360

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Chemical structure information

SMILES:
CC1=CC2=C(CC[C@@H](C2CC1)C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12,14H,5-8H2,1-4H3/t12-,14?/m0/s1

InChIKey:
FIAKMTRUEKZMNO-NBFOIZRFSA-N

DeepSMILES:
CC=CC=CCC[C@@H]C6CC%10)))C))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.515

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Chemical structure download