Summary

IMPPAT Phytochemical identifier: IMPHY000651

Phytochemical name: Sativanine E

Synonymous chemical names:
sativanine e

Chemical structure information

SMILES:
COc1ccc2cc1/C=CN=C(O)C(CC(C)C)N=C(C1C(O2)N(CC1)C(=O)C(N(C)C)Cc1c[nH]c2c1cccc2)O

InChI:
InChI=1S/C33H41N5O5/c1-20(2)16-27-31(40)34-14-12-21-17-23(10-11-29(21)42-5)43-33-25(30(39)36-27)13-15-38(33)32(41)28(37(3)4)18-22-19-35-26-9-7-6-8-24(22)26/h6-12,14,17,19-20,25,27-28,33,35H,13,15-16,18H2,1-5H3,(H,34,40)(H,36,39)/b14-12-

InChIKey:
LKAZEMIPQBVLHK-OWBHPGMISA-N

DeepSMILES:
COcccccc6/C=CN=CO)CCCC)C)))N=CCCO%13)NCC5))C=O)CNC)C))Ccc[nH]cc5cccc6)))))))))))))))O

Functional groups:
CN(C)C, CN=C(C)O, c/C=CN=C(C)O, cOC, cOC(C)N(C)C(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1c[nH]c2ccccc12)N1CCC2C=NCC=NC=Cc3cccc(c3)OC21

Scaffold Graph/Node level:
OC(CCC1CNC2CCCCC12)N1CCC2CNCCNCCC3CCCC(C3)OC21

Scaffold Graph level:
CC(CCC1CCC2CCCCC21)C1CCC2CCCCCCCC3CCCC(C3)CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Hybrid peptides

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 0.493

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Chemical structure download