Summary

IMPPAT Phytochemical identifier: IMPHY005495

Phytochemical name: Pregeijerene

Synonymous chemical names:
geijerene, pre, pregeijerene

External chemical identifiers:
CID:21160126, ZINC:ZINC000085973574, SureChEMBL:SCHEMBL12475808

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=CC=C/CC1)/C

InChI:
InChI=1S/C12H18/c1-11-7-4-3-5-8-12(2)10-6-9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3-,11-7-,12-10-

InChIKey:
ACTKFDMFHYIKRY-MBDGBGPPSA-N

DeepSMILES:
C/C=C/CC/C=CC=C/CC%10)))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCC=C1

Scaffold Graph/Node level:
C1CCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Hydrocarbons

ClassyFire Class: Unsaturated hydrocarbons

ClassyFire Subclass: Branched unsaturated hydrocarbons

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.615

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Chemical structure download