Summary

IMPPAT Phytochemical identifier: IMPHY007651

Phytochemical name: Aleurinin A

Synonymous chemical names:
aleurinin a

External chemical identifiers:
CID:102268766

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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]4[C@H]1OC(=O)C1=CC(=O)[C@]5(C([C@@]1(C(=O)O[C@H]24)c1ccc(c(c1O5)O)O)(O)O)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C38H27NO23/c1-10(7-39)8-57-34-30-29-28(61-35(52)36-13-2-3-15(40)24(46)27(13)62-37(53,38(36,54)55)19(43)6-14(36)33(51)60-30)18(58-34)9-56-31(49)11-4-16(41)22(44)25(47)20(11)21-12(32(50)59-29)5-17(42)23(45)26(21)48/h2-6,18,28-30,34,40-42,44-48,53-55H,1,8-9H2/t18-,28-,29+,30-,34-,36+,37+/m1/s1

InChIKey:
UTVUIUAPYRVGKD-BUFTYWOLSA-N

DeepSMILES:
N#CC=C)CO[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)C=CC=O)[C@]C[C@@]6C=O)O[C@H]%27%13)))cccccc6O%10))O))O))))))O)O))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
C=C(C)C#N, COC(C)=O, CO[C@@H](C)OC, cC(=O)OC, cO, cO[C@@]1(O)C(=O)C=C(C(=O)OC)CC1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2COC3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C3OC(=O)C23CC(Oc4ccccc42)C(=O)C=C13

Scaffold Graph/Node level:
OC1CC2C(O)OC3COC4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C4OC(O)C23CC1OC1CCCCC13

Scaffold Graph level:
CC1CC2C(C)CC3CCC4CCC(C)C5CCCCC5C5CCCCC5C(C)CC3C4CC(C)C23CC1CC1CCCCC13

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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: 1.419

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Chemical structure download