Summary

IMPPAT Phytochemical identifier: IMPHY005629

Phytochemical name: Mucronine A

Synonymous chemical names:
mucronine a

External chemical identifiers:
CID:5281592, ChEBI:7012, ZINC:ZINC000004098495

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Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2cc(/C=CNC(=O)[C@@H](NC1=O)Cc1ccccc1)ccc2OC)N(C)C)C

InChI:
InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/b15-14-/t19-,23-,24-,26-/m0/s1

InChIKey:
ZGVZGFFCCVLGFC-BTIMGDGLSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@H]Cccc/C=CNC=O)[C@@H]NC%15=O)))Ccccccc6))))))))))))ccc6OC)))))))))NC)C))))))C

Functional groups:
CN(C)C, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2cccc(c2)C=CNC(=O)C(Cc2ccccc2)NC(=O)CN1

Scaffold Graph/Node level:
OC1CCC2CCCC(CCNC(O)C(CC3CCCCC3)NC(O)CN1)C2

Scaffold Graph level:
CC1CCC(C)CC(CC2CCCCC2)C(C)CCCC2CCCC(CC1)C2

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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: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.757

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Chemical structure download