Summary

IMPPAT Phytochemical identifier: IMPHY005659

Phytochemical name: Filixic acid BBB

Synonymous chemical names:
filicin, filixic acid

External chemical identifiers:
CID:197044

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)CCC)(C)C)c(c(c1O)CC1=C(O)C(C(=O)C(=C1O)C(=O)CCC)(C)C)O

InChI:
InChI=1S/C36H44O12/c1-8-11-20(37)23-27(41)16(14-18-29(43)24(21(38)12-9-2)33(47)35(4,5)31(18)45)26(40)17(28(23)42)15-19-30(44)25(22(39)13-10-3)34(48)36(6,7)32(19)46/h40-46H,8-15H2,1-7H3

InChIKey:
FRTCWDLFHSMTNW-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cCC=CO)CC=O)C=C6O))C=O)CCC))))))C)C)))))ccc6O))CC=CO)CC=O)C=C6O))C=O)CCC))))))C)C))))))O

Functional groups:
CC(=O)C1=C(O)C(C)=C(O)CC1=O, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2cccc(CC3=CCC(=O)C=C3)c2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCC(CC3CCC(O)CC3)C2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCC(CC3CCC(C)CC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)

NP-Likeness score: 1.042

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Chemical structure download