Summary

IMPPAT Phytochemical identifier: IMPHY015542

Phytochemical name: Cadina-1, 3, 8-triene

Synonymous chemical names:
cadina-1, 3, 8-triene

External chemical identifiers:
CID:91750420

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Chemical structure information

SMILES:
CC1=CC=C2C(C1)[C@H](C=C[C@@H]2C)C(C)C

InChI:
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-8,10,12-13,15H,9H2,1-4H3/t12-,13+,15?/m0/s1

InChIKey:
JQXHLPPXYMLHFB-IKCIUXDWSA-N

DeepSMILES:
CC=CC=CCC6)[C@H]C=C[C@@H]6C))))CC)C

Functional groups:
CC1=CC=C(C)CC1, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CC=CCC2=C1

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: 1.944

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Chemical structure download