Summary

IMPPAT Phytochemical identifier: IMPHY000432

Phytochemical name: Lotusine A

Synonymous chemical names:
lotusine a

External chemical identifiers:
CID:101229399

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Chemical structure information

SMILES:
CCC([C@@H]1NC(=O)C2[C@H](CCN2C(=O)[C@@H](N(C)C)Cc2ccccc2)Oc2ccc(/C=CNC1=O)cc2)C

InChI:
InChI=1S/C30H38N4O4/c1-5-20(2)26-28(35)31-17-15-21-11-13-23(14-12-21)38-25-16-18-34(27(25)29(36)32-26)30(37)24(33(3)4)19-22-9-7-6-8-10-22/h6-15,17,20,24-27H,5,16,18-19H2,1-4H3,(H,31,35)(H,32,36)/b17-15-/t20?,24-,25-,26-,27?/m0/s1

InChIKey:
NHZHWPDWUVLKIB-OFSZBOEISA-N

DeepSMILES:
CCC[C@@H]NC=O)C[C@H]CCN5C=O)[C@@H]NC)C))Ccccccc6))))))))))))Occcc/C=CNC%14=O)))))cc6))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)CCc2ccccc2)Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2C(CCN2C(O)CCC2CCCCC2)OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC2CCC(C(C)CCC3CCCCC3)C2C(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: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.754

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Chemical structure download