Summary

IMPPAT Phytochemical identifier: IMPHY007872

Phytochemical name: Cumanin

Synonymous chemical names:
cumanin

External chemical identifiers:
CID:353378, ChEBI:173423

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Chemical structure information

SMILES:
C[C@H]1CC2OC(=O)C(=C)C2C[C@]2(C1C[C@@H]([C@@H]2O)O)C

InChI:
InChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9?,10?,11-,12?,13-,15-/m0/s1

InChIKey:
ZFCRHGITKWEXDY-RKKSEIHCSA-N

DeepSMILES:
C[C@H]CCOC=O)C=C)C5C[C@]C%10C[C@@H][C@@H]5O))O))))C

Functional groups:
C=C1CCOC1=O, CO

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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: 3.635

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Chemical structure download