Summary

IMPPAT Phytochemical identifier: IMPHY000246

Phytochemical name: Fluctuadin

Synonymous chemical names:
fluctuadin

External chemical identifiers:
CID:101915963, ZINC:ZINC000523042158

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Chemical structure information

SMILES:
COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C(=C)C)C(=C)C(=O)O2

InChI:
InChI=1S/C22H26O9/c1-10(2)19(24)29-16-14-11(3)20(25)30-17(14)18-22(5,31-18)9-7-8-13(21(26)27-6)15(16)28-12(4)23/h8,14-18H,1,3,7,9H2,2,4-6H3/b13-8+/t14-,15+,16+,17+,18-,22-/m1/s1

InChIKey:
LJKGHMJIYVXYAL-NIWVQZBGSA-N

DeepSMILES:
COC=O)/C=C/CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H][C@H]%11OC=O)C))))OC=O)C=C)C)))))C=C)C=O)O5

Functional groups:
C/C=C(C)C(=O)OC, C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)OC, C[C@@]1(C)O[C@@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=CCCC1OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCCCCC1OC12

Scaffold Graph level:
CC1CC2C3CC3CCCCCCC2C1C

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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: 3.017

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Chemical structure download