Summary

IMPPAT Phytochemical identifier: IMPHY014093

Phytochemical name: 5,8-Ethenopyrrolo[3,2-b][1,5,8]oxadiazacyclotetradecine-12,15(1H,11H)-dione, 2,3,3a,13,14,15a-hexahydro-1-[3-methyl-2-(methylamino)-1-oxopentyl]-13-(phenylmethyl)-

Synonymous chemical names:
amphibine f

External chemical identifiers:
CID:5369298

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Chemical structure information

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

InChI:
InChI=1S/C29H36N4O4/c1-4-19(2)25(30-3)29(36)33-17-15-24-26(33)28(35)32-23(18-21-8-6-5-7-9-21)27(34)31-16-14-20-10-12-22(37-24)13-11-20/h5-14,16,19,23-26,30H,4,15,17-18H2,1-3H3,(H,31,34)(H,32,35)/b16-14-

InChIKey:
KBJGCLMIERBXJA-PEZBUJJGSA-N

DeepSMILES:
CNCC=O)NCCCC5C=O)NCCcccccc6)))))))C=O)N/C=CccccO%14)cc6)))))))))))))))))))CCC))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2ccc(cc2)OC2CCNC2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCC(CC2)OC2CCNC2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCC(CC2)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: 1.746

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Chemical structure download