Summary

IMPPAT Phytochemical identifier: IMPHY006248

Phytochemical name: Vicolide B

Synonymous chemical names:
vicolide b

External chemical identifiers:
CID:6445538

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Chemical structure information

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

InChI:
InChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6+/t12-,15-,16+,17-,18-/m1/s1

InChIKey:
ZQOKMZFGSMWPTI-LXTYMCCDSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@H]C)CC=O)/C=CC[C@@H][C@@H][C@H]%10O))C=C)C=O)O5))))))/C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC=CC(=O)CCCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCC(O)CCCCC21

Scaffold Graph level:
CC1CCCCC2C(CCC1)CC(C)C2C

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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: 2.972

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Chemical structure download