Summary

IMPPAT Phytochemical identifier: IMPHY006268

Phytochemical name: Vicolide D

Synonymous chemical names:
vicolide d

External chemical identifiers:
CID:6450513, ChEMBL:CHEMBL2269923, ZINC:ZINC000033985439

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Chemical structure information

SMILES:
C/C/1=C/C(=O)C[C@@H](C)[C@H]([C@@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)O)OC(=O)[C@]1(C)O[C@@H]1C

InChI:
InChI=1S/C20H26O7/c1-9-6-13(21)8-10(2)17(26-19(24)20(5)12(4)27-20)16(22)15-11(3)18(23)25-14(15)7-9/h6,10,12,14-17,22H,3,7-8H2,1-2,4-5H3/b9-6-/t10-,12-,14-,15+,16-,17-,20-/m1/s1

InChIKey:
LMCSPYCFRTWDOG-HAZRYHAPSA-N

DeepSMILES:
C/C=C/C=O)C[C@@H]C)[C@H][C@@H][C@@H][C@@H]C%10)OC=O)C5=C))))))O))OC=O)[C@]C)O[C@@H]3C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC=CC(=O)CCC(OC(=O)C3CO3)CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCC(O)CCC(OC(O)C3CO3)CC21

Scaffold Graph level:
CC1CCCC2CC(C)C(C)C2CC(CC(C)C2CC2)CC1

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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, Guaiane sesquiterpenoids

NP-Likeness score: 2.928

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Chemical structure download