Summary

IMPPAT Phytochemical identifier: IMPHY005120

Phytochemical name: Neoanisatin

Synonymous chemical names:
neoanisatin

External chemical identifiers:
CID:167309, ZINC:ZINC000006031160

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Chemical structure information

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

InChI:
InChI=1S/C15H20O7/c1-7-3-4-15(20)13(7)5-8(22-10(17)9(13)16)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9+,12+,13+,14+,15-/m1/s1

InChIKey:
OHFIOPJOZFMKFF-HIIDGFEESA-N

DeepSMILES:
O=CO[C@@H]C[C@@][C@H]6O))[C@H]C)CC[C@@]5[C@@][C@@]9C)O))COC4=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: 3.582

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Chemical structure download