Summary

IMPPAT Phytochemical identifier: IMPHY006467

Phytochemical name: Agathic acid

Synonymous chemical names:
agathic acid, dehydropinifolic acid, labda-8(17),13-diene-15,19-dioic acid

External chemical identifiers:
CID:6436877, ChEMBL:CHEMBL457162

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Chemical structure information

SMILES:
OC(=O)/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C

InChI:
InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12+/t15-,16+,19+,20-/m0/s1

InChIKey:
QYCOHMYDSOZCQD-GWEOMKHGSA-N

DeepSMILES:
OC=O)/C=C/CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O)O))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 2.857

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Chemical structure download