Summary

IMPPAT Phytochemical identifier: IMPHY005614

Phytochemical name: Arnebinol

Synonymous chemical names:
arnebinol

External chemical identifiers:
CID:5281558, ChEBI:2827

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Chemical structure information

SMILES:
C/C/1=CCc2cc(OC/C(=C/CC1)/C)ccc2O

InChI:
InChI=1S/C16H20O2/c1-12-4-3-5-13(2)11-18-15-8-9-16(17)14(10-15)7-6-12/h5-6,8-10,17H,3-4,7,11H2,1-2H3/b12-6+,13-5+

InChIKey:
BSXTWYDVYNXVHH-YKNDAMCPSA-N

DeepSMILES:
C/C=CCcccOC/C=C/CC%12)))/C))))ccc6O

Functional groups:
C/C=C(/C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCOc2cccc(c2)CC=CCC1

Scaffold Graph/Node level:
C1CCCCC2CCCC(C2)OCCC1

Scaffold Graph level:
C1CCCCC2CCCC(CCCC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Meromonoterpenoids

NP-Likeness score: 2.632

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Chemical structure download