Summary
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)OInChI: 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,8-15H2,1-7H3InChIKey: 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
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
Functional groups: CC(=O)C1=C(O)C(C)=C(O)CC1=O; cC(C)=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Phloroglucinols
NP Classifier Class: Oligomeric phloroglucinols (phlorotannins)
Synonymous chemical names:filicin, filixic acid
External chemical identifiers:CID:197044
Chemical structure download