Summary

IMPPAT Phytochemical identifier: IMPHY004510

Phytochemical name: Amphibine H

Synonymous chemical names:
amphibine h, amphibine-h

External chemical identifiers:
CID:51029223, ChEBI:168861

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Chemical structure information

SMILES:
COc1ccc2cc1/C=CNC(=O)C(NC(=O)C1C(O2)CCN1C(=O)C(C(C)C)NC(=O)C(N(C)C)C)Cc1ccccc1

InChI:
InChI=1S/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/b16-14-

InChIKey:
KLYKBXVHBJWDJF-PEZBUJJGSA-N

DeepSMILES:
COcccccc6/C=CNC=O)CNC=O)CCO%13)CCN5C=O)CCC)C))NC=O)CNC)C))C)))))))))))))Ccccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2cccc(c2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCCC(C2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCCC2C(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: 1.081

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Chemical structure download