Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017912

Phytochemical name: Lithospermoside

Synonymous chemical names:
Lithospermoside

External chemical identifiers:
CID:CID_10065132, ChEMBL:CHEMBL1817899, ZINC:ZINC000056874786, SureChEMBL:SCHEMBL21034847, Molport-027-720-886

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Chemical structure information

SMILES:
N#C/C=C\1/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)O

InChI:
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1

InChIKey:
WIIDBJNWXCWLKF-VVAXPEBGSA-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))O

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

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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: 2.588

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Chemical structure download