Summary

IMPPAT Phytochemical identifier: IMPHY017874

Phytochemical name: cis-beta-Elemene

Synonymous chemical names:
cis−β−elemene

External chemical identifiers:
CID:91750185, ZINC:ZINC000059065168

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@H](C[C@H]1C(=C)C)C(C)C

InChI:
InChI=1S/C15H26/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,11,13-14H,1,4,8-10H2,2-3,5-6H3/t13-,14+,15-/m1/s1

InChIKey:
VGLVBDNQOXVDTC-QLFBSQMISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Elemane sesquiterpenoids

NP-Likeness score: 2.782

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Chemical structure download