Summary

IMPPAT Phytochemical identifier: IMPHY000828

Phytochemical name: Arnifolin

Synonymous chemical names:
arnifolin

External chemical identifiers:
CID:44559333, ChEMBL:CHEMBL452753, ZINC:ZINC000014820280

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C[C@@H]3O)C)OC(=O)C2=C)C

InChI:
InChI=1S/C20H26O6/c1-6-9(2)18(23)26-17-15-11(4)19(24)25-13(15)7-10(3)16-12(21)8-14(22)20(16,17)5/h6,10,12-13,15-17,21H,4,7-8H2,1-3,5H3/b9-6+/t10-,12+,13-,15-,16-,17+,20-/m1/s1

InChIKey:
OUCLBKPZGHAPKI-PFNWYZTJSA-N

DeepSMILES:
C/C=C/C=O)O[C@H][C@H][C@@H]C[C@H][C@H][C@@]7C)C=O)C[C@@H]5O))))))C)))OC=O)C5=C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(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: Germacrane sesquiterpenoids, Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.596

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Chemical structure download