Summary

IMPPAT Phytochemical identifier: IMPHY001839

Phytochemical name: Anisatin

Synonymous chemical names:
anisatin

External chemical identifiers:
CID:115121, ChEMBL:CHEMBL220362, FDASRS:W9K8802FZL, SureChEMBL:SCHEMBL638960, MolPort-047-581-996

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Chemical structure information

SMILES:
O=C1O[C@@H]2C[C@@]3([C@H]1O)[C@H](C)C[C@H]([C@@]3([C@@]1([C@@]2(C)O)COC1=O)O)O

InChI:
InChI=1S/C15H20O8/c1-6-3-7(16)15(21)13(6)4-8(23-10(18)9(13)17)12(2,20)14(15)5-22-11(14)19/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12+,13+,14+,15-/m1/s1

InChIKey:
GEVWHIDSUOMVRI-QWNPAUMXSA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@H]6O))[C@H]C)C[C@H][C@@]5[C@@][C@@]9C)O))COC4=O)))))O))O

Functional groups:
CO, COC(C)=O, O=C1CCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC23CCCC2C2(COC2=O)CC(C3)O1

Scaffold Graph/Node level:
OC1CC23CCCC2C2(COC2O)CC(C3)O1

Scaffold Graph level:
CC1CC2CC3(CCCC3C3(CCC3C)C2)C1

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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: Prezizaane sesquiterpenoids

NP-Likeness score: 3.624

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Chemical structure download