Summary

IMPPAT Phytochemical identifier: IMPHY012935

Phytochemical name: Bauhinin

Synonymous chemical names:
bauhinin

External chemical identifiers:
CID:6442526, ZINC:ZINC000005998154

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Chemical structure information

SMILES:
N#C/C=C1/C=C[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)OC

InChI:
InChI=1S/C15H21NO8/c1-22-8-3-2-7(4-5-16)14(11(8)19)24-15-13(21)12(20)10(18)9(6-17)23-15/h2-4,8-15,17-21H,6H2,1H3/b7-4-/t8-,9-,10-,11+,12+,13-,14+,15+/m1/s1

InChIKey:
LZYYZVIACZQHFH-VWNCQVFTSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C=CCCC1OC1CCCCO1

Scaffold Graph/Node level:
CC1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CCCCC1CC1CCCCC1

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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, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 2.55

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Chemical structure download