Summary

IMPPAT Phytochemical identifier: IMPHY001653

Phytochemical name: Vimalin

Synonymous chemical names:
vimalin

External chemical identifiers:
CID:14048616, ZINC:ZINC000034214054, FDASRS:N08S5L5SV5

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H22O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

InChIKey:
XRQSXJGKRJVWSU-FAOXUISGSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC/C=C/cccccc6))OC))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, c/C=C/C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)COC1CCCCO1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.661

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Chemical structure download