Summary

IMPPAT Phytochemical identifier: IMPHY012791

Phytochemical name: Hovenine A

Synonymous chemical names:
hovenine a

External chemical identifiers:
CID:5318090, ChEBI:175780

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Chemical structure information

SMILES:
CCC(C(C(=O)NC1C(=O)NC(CC(C)C)C(=O)N/C=Cc2ccc(OC1C(C)C)cc2)NC)C

InChI:
InChI=1S/C27H42N4O4/c1-8-18(6)22(28-7)26(33)31-23-24(17(4)5)35-20-11-9-19(10-12-20)13-14-29-25(32)21(15-16(2)3)30-27(23)34/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,32)(H,30,34)(H,31,33)/b14-13-

InChIKey:
ARFZEJYVBXGWDN-YPKPFQOOSA-N

DeepSMILES:
CCCCC=O)NCC=O)NCCCC)C)))C=O)N/C=CccccOC%14CC)C))))cc6))))))))))))))))NC)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CCOc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CCOC2CCC(CCNC(O)CN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CCCC(C)CC1)CC2

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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: 2.102

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Chemical structure download