Summary

IMPPAT Phytochemical identifier: IMPHY007670

Phytochemical name: Dihydroalantolactone

Synonymous chemical names:
11,13-dihydroalantolactone, dihydroalantolactone

External chemical identifiers:
CID:10633476, ChEMBL:CHEMBL2332654, ZINC:ZINC000039120955

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Chemical structure information

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

InChI:
InChI=1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9-11,13H,4-6,8H2,1-3H3/t9-,10-,11+,13+,15+/m0/s1

InChIKey:
UHXFRFWUSTUALX-CTFUPSTPSA-N

DeepSMILES:
C[C@@H]C=O)O[C@H][C@@H]5C=C[C@@H]C)CCC[C@@]6C%10)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=C3CCCCC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCCCC3CC2O1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1

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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: 2.632

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Chemical structure download