Summary

IMPPAT Phytochemical identifier: IMPHY015916

Phytochemical name: Pulcherosine

Synonymous chemical names:
pulcherosine

External chemical identifiers:
CID:124402

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Chemical structure information

SMILES:
OC(=O)C(Cc1cc(Oc2ccc(cc2)CC(C(=O)O)N)c(c(c1)c1cc(ccc1O)CC(C(=O)O)N)O)N

InChI:
InChI=1S/C27H29N3O9/c28-19(25(33)34)9-13-1-4-16(5-2-13)39-23-12-15(11-21(30)27(37)38)8-18(24(23)32)17-7-14(3-6-22(17)31)10-20(29)26(35)36/h1-8,12,19-21,31-32H,9-11,28-30H2,(H,33,34)(H,35,36)(H,37,38)

InChIKey:
YLKSMWKXSSBSNR-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcccOcccccc6))CCC=O)O))N))))))))ccc6)cccccc6O))))CCC=O)O))N)))))))O))))))N

Functional groups:
CC(=O)O, CN, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Oc2cccc(-c3ccccc3)c2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(C3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.652

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Chemical structure download