Summary

IMPPAT Phytochemical identifier: IMPHY000460

Phytochemical name: Vernocinerolide-8-o-(4-hydroxymethacrylate)

Synonymous chemical names:
vernocinerolide-8-o-(4-hydroxymethacrylate)

Chemical structure information

SMILES:
OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2O[C@H]2C[C@@]2([C@@H]([C@@H]3C1=C(COC(=O)C)C(=O)O3)O2)C

InChI:
InChI=1S/C21H24O9/c1-9-5-13(28-19(24)10(2)7-22)15-12(8-26-11(3)23)20(25)29-17(15)18-21(4,30-18)6-14-16(9)27-14/h13-14,16-18,22H,1-2,5-8H2,3-4H3/t13-,14-,16+,17-,18+,21+/m0/s1

InChIKey:
KERPMFPZLLMCDU-DKCJOIQWSA-N

DeepSMILES:
OCC=C)C=O)O[C@H]CC=C)[C@H]O[C@H]3C[C@@][C@@H][C@@H]C%11=CCOC=O)C))))C=O)O5)))))O3))C

Functional groups:
C=C(C)C(=O)OC, C=C(C)[C@H]1O[C@H]1C, CC1=C(C)COC1=O, CO, COC(C)=O, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2=CC(=O)OC2C2OC2CC2OC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2OC2CC2OC12

Scaffold Graph level:
CC1CC2CCC(C)C3CC3CC3CC3C2C1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 2.975

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Chemical structure download