Summary

IMPPAT Phytochemical identifier: IMPHY008914

Phytochemical name: N-[1-[(13E)-10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide

Synonymous chemical names:
amphibine d

External chemical identifiers:
CID:12306074

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Chemical structure information

SMILES:
CCC(C(C(=O)N1CCC2C1C(=O)NC(C(CC)C)C(=O)N/C=Cc1ccc(O2)cc1)NC(=O)C(N(C)C)Cc1ccccc1)C

InChI:
InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-

InChIKey:
VNEXXKFUERBRNG-ZZEZOPTASA-N

DeepSMILES:
CCCCC=O)NCCCC5C=O)NCCCC))C))C=O)N/C=CccccO%14)cc6)))))))))))))))))))NC=O)CNC)C))Ccccccc6)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)CNC(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)N1CCC2OC3CCC(CCNC(O)CNC(O)C21)CC3

Scaffold Graph level:
CC(CCC1CCCCC1)CCC(C)C1CCC2CC3CCC(CCCC(C)CCC(C)C21)CC3

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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: 1.553

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Chemical structure download