Summary

IMPPAT Phytochemical identifier: IMPHY015564

Phytochemical name: cis-Cadina-1(2),4-diene

Synonymous chemical names:
cis-cadina-1(2),4-diene

External chemical identifiers:
CID:91753200

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Chemical structure information

SMILES:
CC1=CC2C(=CC1)[C@H](CC[C@H]2C)C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)15-9-11(3)5-7-14(13)15/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13-,15?/m1/s1

InChIKey:
VATJGAQRPIRLLM-HCYNLOQUSA-N

DeepSMILES:
CC=CCC=CC6))[C@H]CC[C@H]6C))))CC)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2=CC1

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: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 2.392

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Chemical structure download