Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000955

Phytochemical name: Preisocalamendiol

Synonymous chemical names:
preisocalamendiol, Preisocalamendiol

External chemical identifiers:
CID:CID_12305705, ChEBI:CHEBI:168606, ZINC:ZINC000015255435

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Chemical structure information

SMILES:
C=C1CC/C=C(/C)\CC[C@H](C(=O)C1)C(C)C

InChI:
InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6-/t14-/m0/s1

InChIKey:
QTFJNWQFKJITEE-ZDWRTJATSA-N

DeepSMILES:
C=CCC/C=C/C)\CC[C@H]C=O)C%10))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCCC(=O)C1

Scaffold Graph/Node level:
CC1CCCCCCCC(O)C1

Scaffold Graph level:
CC1CCCCCCCC(C)C1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.629

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Chemical structure download