Summary

IMPPAT Phytochemical identifier: IMPHY017342

Phytochemical name: Guaia-1(10),11-dien-15,2-olide

Synonymous chemical names:
guaia-1(10),11-dien-15,2-olide

External chemical identifiers:
CID:529451

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Chemical structure information

SMILES:
C=C1CCC2CC3=C(C(CC13)OC(=O)C2C)C

InChI:
InChI=1S/C15H20O2/c1-8-4-5-11-6-13-10(3)14(7-12(8)13)17-15(16)9(11)2/h9,11-12,14H,1,4-7H2,2-3H3

InChIKey:
WNLWOLXUWFZXOF-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCC=CCCC%105))OC=O)C8C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC3C=C(C2)C1C3

Scaffold Graph/Node level:
CC1CCC2CC(O)OC3CC(C2)C1C3

Scaffold Graph level:
CC1CC2CCC(C)C3CC(C1)CC3C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids, Guaiane sesquiterpenoids

NP-Likeness score: 2.374

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Chemical structure download