Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010401

Phytochemical name: 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-

Synonymous chemical names:
gynocardin, Gynocardin

External chemical identifiers:
CID:CID_441466, ChEBI:CHEBI:5578, ZINC:ZINC000004097526

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Chemical structure information

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

InChI:
InChI=1S/C12H17NO8/c13-4-12(2-1-5(15)10(12)19)21-11-9(18)8(17)7(16)6(3-14)20-11/h1-2,5-11,14-19H,3H2/t5-,6+,7+,8-,9+,10+,11-,12+/m0/s1

InChIKey:
HASDUOHKNMHNJA-GDLVSTOPSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]C#N))C=C[C@@H][C@H]5O))O))))))[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: 2.458

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Chemical structure download