Summary

IMPPAT Phytochemical identifier: IMPHY013140

Phytochemical name: Armefolin

Synonymous chemical names:
armefolin

External chemical identifiers:
CID:13944257, ZINC:ZINC000238774243

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H](O)[C@]2(C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C

InChI:
InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-11,13,16-17H,1,4-6H2,2-3H3/t9-,10+,11+,13-,15-/m0/s1

InChIKey:
VRHFGDDYTIJYIX-JRUNUNTISA-N

DeepSMILES:
O[C@@H]C[C@@H]O)[C@]C=C6C))[C@H]OC=O)C=C)[C@@H]5CC9))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3=CCCCC3CCC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

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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

NP-Likeness score: 3.42

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Chemical structure download