Summary

IMPPAT Phytochemical identifier: IMPHY002399

Phytochemical name: Juniperin

Synonymous chemical names:
juniperin

Chemical structure information

SMILES:
CC=C(C(=O)OC1[C@H]2C(=C)C(=O)O[C@@H]1[C@]([C@H]([C@H]2OC(=O)C(O)(C)C)C(=C)C=O)(C)[C@@H]1CO1)C

InChI:
InChI=1S/C24H30O9/c1-8-11(2)20(26)31-18-15-13(4)21(27)33-19(18)24(7,14-10-30-14)16(12(3)9-25)17(15)32-22(28)23(5,6)29/h8-9,14-19,29H,3-4,10H2,1-2,5-7H3/t14-,15-,16-,17-,18?,19-,24+/m0/s1

InChIKey:
YZLKUFINTXKIJN-RBLCXZGFSA-N

DeepSMILES:
CC=CC=O)OC[C@H]C=C)C=O)O[C@@H]6[C@][C@H][C@H]8OC=O)CO)C)C)))))C=C)C=O))))C)[C@@H]CO3))))))))))))C

Functional groups:
C=C(C)C(=O)OC, C=C(C)C=O, CC(=O)OC, CC=C(C)C(=O)OC, CO, C[C@@H]1CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC1CCC2C1CO1

Scaffold Graph/Node level:
CC1C2CCC(C3CO3)C(C2)OC1O

Scaffold Graph level:
CC1CC2CC(CCC2C2CC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Elemane sesquiterpenoids

NP-Likeness score: 3.111

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Chemical structure download