Summary

IMPPAT Phytochemical identifier: IMPHY011463

Phytochemical name: Isoalantolactone

Synonymous chemical names:
iso-alantolactone, isoalantolactone, isolantolactone

External chemical identifiers:
CID:73285, ChEMBL:CHEMBL137803, ChEBI:5981, ZINC:ZINC000003882003, FDASRS:QTF89ZHT7V, SureChEMBL:SCHEMBL510111, MolPort-002-512-334

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Chemical structure information

SMILES:
O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

InChIKey:
CVUANYCQTOGILD-QVHKTLOISA-N

DeepSMILES:
O=CO[C@H][C@@H]C5=C))C[C@@H][C@]C6)C)CCCC6=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C(=C)C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)C(C)C3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.206

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Chemical structure download