Summary

IMPPAT Phytochemical identifier: IMPHY000182

Phytochemical name: (2S,3R)-N-[(3S,4S,7S,10E)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-methylpentanamide

Synonymous chemical names:
scutianine c

External chemical identifiers:
CID:102239804, ZINC:ZINC000238786050

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Chemical structure information

SMILES:
CC[C@H]([C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=Cc2ccc(O[C@H]1C(C)C)cc2)N(C)C)C

InChI:
InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(20(2)3)39-24-15-13-22(14-16-24)17-18-32-29(36)25(33-30(26)37)19-23-11-9-8-10-12-23/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/b18-17-/t21-,25+,26+,27+,28+/m1/s1

InChIKey:
PFSHVBJLBKINQV-CQEYMGPISA-N

DeepSMILES:
CC[C@H][C@@H]C=O)N[C@@H]C=O)N[C@@H]Ccccccc6)))))))C=O)N/C=CccccO[C@H]%14CC)C))))cc6))))))))))))))))NC)C)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOc2ccc(cc2)C=CNC(=O)C(Cc2ccccc2)N1

Scaffold Graph/Node level:
OC1CCOC2CCC(CCNC(O)C(CC3CCCCC3)N1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CCCC(C)C(CC3CCCCC3)C1)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: 1.841

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Chemical structure download