Summary

IMPPAT Phytochemical identifier: IMPHY001608

Phytochemical name: Isodonoic acid

Synonymous chemical names:
isodonoic acid

External chemical identifiers:
CID:158480, ZINC:ZINC000031459242

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CCC([C@H]([C@]21COC(=O)[C@]13[C@H]2[C@@H](O)C[C@H](C1)C(=C)C3=O)C(=O)O)(C)C

InChI:
InChI=1S/C22H28O8/c1-10-12-7-13(24)15-21(8-12,17(10)25)19(28)29-9-22(15)14(30-11(2)23)5-6-20(3,4)16(22)18(26)27/h12-16,24H,1,5-9H2,2-4H3,(H,26,27)/t12-,13+,14+,15-,16-,21+,22+/m1/s1

InChIKey:
YYLPICOTWQVMKZ-OWAWIEFQSA-N

DeepSMILES:
CC=O)O[C@H]CCC[C@H][C@@]6COC=O)[C@][C@H]6[C@@H]O)C[C@H]C6)C=C)C7=O))))))))))))C=O)O)))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)C23CC1CCC2C1(CCCCC1)COC3=O

Scaffold Graph/Node level:
CC1C2CCC3C4(CCCCC4)COC(O)C3(C2)C1O

Scaffold Graph level:
CC1C2CCC3C4(CCCCC4)CCC(C)C3(C2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secokaurane diterpenoids

NP-Likeness score: 3.531

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Chemical structure download