Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002521

Phytochemical name: (+)-Guaia-6,9-diene

Synonymous chemical names:
Guaia-6,9-diene, guaia-6,9-diene, guaia-6,g-diene, guaiα-6,9-diene

External chemical identifiers:
CID:CID_14190790, ChEBI:CHEBI:49204, ZINC:ZINC000059778488, SureChEMBL:SCHEMBL1973124

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5,9-10,12,14-15H,6-8H2,1-4H3/t12-,14-,15-/m0/s1

InChIKey:
RCMUGHFHXFHKNW-QEJZJMRPSA-N

DeepSMILES:
CCC=C[C@H][C@@H]C)CC[C@H]5C=CC%10))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C=CC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.338

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Chemical structure download