Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014387

Phytochemical name: (1S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile

Synonymous chemical names:
tetraphyllin a

External chemical identifiers:
CID:CID_15596187, ZINC:ZINC000200272743

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@]2(C#N)C=CCC2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12-/m1/s1

InChIKey:
HBCFZAXOSTUEHA-XZPZHEHLSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@]C#N))C=CCC5))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(OC2CCCCO2)CC1

Scaffold Graph/Node level:
C1CCC(OC2CCCC2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC2)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-Likeness score: 2.151

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Chemical structure download