Summary

IMPPAT Phytochemical identifier: IMPHY007871

Phytochemical name: Cumanin diacetate

Synonymous chemical names:
cumanin diacetate

External chemical identifiers:
CID:101699604, ZINC:ZINC000238750449

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Chemical structure information

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

InChI:
InChI=1S/C19H26O6/c1-9-6-15-13(10(2)18(22)25-15)8-19(5)14(9)7-16(23-11(3)20)17(19)24-12(4)21/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13+,14-,15+,16-,17-,19-/m0/s1

InChIKey:
ARVHQOSAYASGDI-WRJSAZTJSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]OC=O)C)))C[C@@H][C@]5C)C[C@H][C@@H]C[C@@H]7C)))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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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: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 2.946

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Chemical structure download