Summary

IMPPAT Phytochemical identifier: IMPHY007634

Phytochemical name: Aleurinin B

Synonymous chemical names:
aleurinin b

External chemical identifiers:
CID:102268767

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Chemical structure information

SMILES:
N#CC(=C)CO[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C24H21NO14/c1-7(4-25)5-37-24-20(33)19(32)21-12(38-24)6-36-22(34)8-2-10(26)15(28)17(30)13(8)14-9(23(35)39-21)3-11(27)16(29)18(14)31/h2-3,12,19-21,24,26-33H,1,5-6H2/t12-,19-,20-,21-,24-/m1/s1

InChIKey:
ZJHZNSIMBWLMLH-ZNNNZWKYSA-N

DeepSMILES:
N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@H]%15[C@@H][C@H]%19O))O)))))ccO)cc6O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC2OCCCC2OC(=O)c2ccccc2-c2ccccc21

Scaffold Graph/Node level:
OC1OCC2OCCCC2OC(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC2CC(C)C2CCCCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 1.554

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Chemical structure download