Summary

IMPPAT Phytochemical identifier: IMPHY000856

Phytochemical name: Alliofuroside A

Synonymous chemical names:
alliofuroside a, alliofuroside abetabetaalpha

External chemical identifiers:
CID:4979367

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Chemical structure information

SMILES:
OCC1OC(OCC(CCC2(O)OC3C(C2C)C2(C(C3)C3CC=C4C(C3CC2)(C)C(CC(C4)O)OC2OCC(C(C2OC2OC(C)C(C(C2O)O)O)O)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3

InChIKey:
HWYCRLFVQVFKPD-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCO)OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)O)))OCOCCCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))C))))))))C))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C4CCC4CCCC(CC6CCCCC6CC6CCCCC6)C45)C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.64

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Chemical structure download