Summary

IMPPAT Phytochemical identifier: IMPHY007529

Phytochemical name: Adouetine Z

Synonymous chemical names:
adouetine z

External chemical identifiers:
CID:5281579, ChEBI:2494, ZINC:ZINC000004098481

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Chemical structure information

SMILES:
O=C1N/C=Cc2ccc(cc2)O[C@@H]([C@@H](C(=O)N[C@H]1Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C)C)Cc1ccccc1)c1ccccc1

InChI:
InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/b25-24-/t34-,35-,36-,37-,38+/m0/s1

InChIKey:
WQGSMNQYDWWZGF-RLLMKXODSA-N

DeepSMILES:
O=CN/C=Ccccccc6))O[C@@H][C@@H]C=O)N[C@H]%14Ccccccc6))))))))))NC=O)[C@@H]CCCN5C=O)[C@@H]NC)C))Ccccccc6)))))))))))))))))cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC(c2ccccc2)C(NC(=O)C2CCCN2C(=O)CCc2ccccc2)C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC(C2CCCCC2)C(NC(O)C2CCCN2C(O)CCC2CCCCC2)C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(CC(C)C2CCCC2C(C)CCC2CCCCC2)C(C)CC1CC1CCCCC1

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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: 1.067

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Chemical structure download