Summary

IMPPAT Phytochemical identifier: IMPHY009697

Phytochemical name: trans-Cadina-1(6),4-diene

Synonymous chemical names:
cadina-1(6),4-diene trans, trans cadina 1(6),4-diene, trans-cadina 1 (6),4-diene, trans-cadina-1(6), 4-diene, trans-cadina-1(6),4-diene, trans-cadinα-1(6)4-diene

External chemical identifiers:
CID:10798255, ChEBI:156225

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Chemical structure information

SMILES:
CC1=CC2=C(CC1)[C@@H](C)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1

InChIKey:
ULTBCADWJVQRCF-QWHCGFSZSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=C(CC1)CCCC2

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: 2.08

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Chemical structure download