Summary

IMPPAT Phytochemical identifier: IMPHY004037

Phytochemical name: RA VII

Synonymous chemical names:
cyclic hexapeptide ra-viis

External chemical identifiers:
CID:3034401, ChEMBL:CHEMBL289601, FDASRS:HVM25O0351, MolPort-044-754-103

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Chemical structure information

SMILES:
COc1ccc(cc1)C[C@H]1C(=O)N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1C)C)C)ccc3OC

InChI:
InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1

InChIKey:
MBQKTLYFUYNAPZ-FEZMQHRXSA-N

DeepSMILES:
COcccccc6))C[C@H]C=O)N[C@@H]C)C=O)NC)[C@H]Ccccccc6))OcccC[C@H]NC%14=O))C))C=O)N[C@@H]C=O)N[C@H]C=O)N%26C)))C))))C))))))ccc6OC

Functional groups:
CC(=O)NC, CN(C)C(C)=O, CNC(C)=O, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2Cc3cccc(c3)Oc3ccc(cc3)CC(NC(=O)CNC(=O)C(Cc3ccccc3)NC(=O)CN1)C(=O)N2

Scaffold Graph/Node level:
OC1CNC(O)C2CC3CCCC(C3)OC3CCC(CC3)CC(NC(O)CNC(O)C(CC3CCCCC3)NC(O)CN1)C(O)N2

Scaffold Graph level:
CC1CCC(C)CC(CC2CCCCC2)C(C)CCC(C)CC2CC3CCC(CC3)CC3CCCC(C3)CC(CC2C)C(C)CC1

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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: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 1.289

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Chemical structure download