Summary

IMPPAT Phytochemical identifier: IMPHY012462

Phytochemical name: Pimaric acid

Synonymous chemical names:
pimaric acid

External chemical identifiers:
CID:220338, ChEMBL:CHEMBL1410398, ChEBI:39, ZINC:ZINC000003947550, FDASRS:88R98Z71NI, SureChEMBL:SCHEMBL177983, MolPort-003-873-328

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O

InChI:
InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1

InChIKey:
MHVJRKBZMUDEEV-APQLOABGSA-N

DeepSMILES:
C=C[C@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)CCC[C@@]6C)C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.295

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Chemical structure download