Summary
IMPPAT Phytochemical identifier: IMPHY003384
Phytochemical name: Isoalloalantolactone
Synonymous chemical names:isoalloalantolactone, isoalloatantolactone
External chemical identifiers:CID:182421
Chemical structure information
SMILES:
CC1=CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)C1=C)CInChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15-/m1/s1InChIKey:
PQRAHHQIYITFCT-QVHKTLOISA-NDeepSMILES:
CC=CCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)C5=C))))))))CFunctional groups:
C=C1CCOC1=O, CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCC=CC3CC12Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
NP-Likeness score: 3.596
Chemical structure download