Summary

IMPPAT Phytochemical identifier: IMPHY006592

Phytochemical name: 1beta-Hydroxyalantolactone

Synonymous chemical names:
1beta-hydroxyalantolactone

External chemical identifiers:
CID:71573444, ChEMBL:CHEMBL4082171, ZINC:ZINC000095911954, MolPort-039-338-615

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Chemical structure information

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

InChI:
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1

InChIKey:
FRNIMDDQCZHAFA-SCFTVSGOSA-N

DeepSMILES:
O=CO[C@H][C@@H]C5=C))C=C[C@]C6)C)[C@H]O)CC[C@@H]6C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCCCC3=CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C

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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: 3.475

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Chemical structure download