Summary

IMPPAT Phytochemical identifier: IMPHY000454

Phytochemical name: Passibiflorin

Synonymous chemical names:
passibiflorin

External chemical identifiers:
CID:101182023

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]2(C#N)C=C[C@@H](C2)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C18H27NO11/c1-7-10(21)12(23)14(25)16(27-7)28-8-2-3-18(4-8,6-19)30-17-15(26)13(24)11(22)9(5-20)29-17/h2-3,7-17,20-26H,4-5H2,1H3/t7-,8+,9-,10-,11-,12+,13+,14-,15-,16+,17+,18-/m1/s1

InChIKey:
WSDAOKMCDDRLAL-OZCVSGGTSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]C#N))C=C[C@@H]C5)O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC#N, CC=CC, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(OC2CCCCO2)CC1OC1CCCCO1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Amino acid glycosides

NP Classifier Class: Cyanogenic glycosides

NP-Likeness score: 1.886

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Chemical structure download