Summary

IMPPAT Phytochemical identifier: IMPHY009191

Phytochemical name: Rugosanine B

Synonymous chemical names:
rugosanine b

External chemical identifiers:
CID:102151885

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Chemical structure information

SMILES:
COc1ccc2cc1/C=CNC(=O)C(Cc1ccccc1)NC(=O)C1C(O2)CCN1C(=O)C(N(C)C)Cc1cc2c([nH]1)cccc2

InChI:
InChI=1S/C36H39N5O5/c1-40(2)30(22-26-20-24-11-7-8-12-28(24)38-26)36(44)41-18-16-32-33(41)35(43)39-29(19-23-9-5-4-6-10-23)34(42)37-17-15-25-21-27(46-32)13-14-31(25)45-3/h4-15,17,20-21,29-30,32-33,38H,16,18-19,22H2,1-3H3,(H,37,42)(H,39,43)/b17-15-

InChIKey:
WEFMVTTVBXAYDD-ICFOKQHNSA-N

DeepSMILES:
COcccccc6/C=CNC=O)CCcccccc6)))))))NC=O)CCO%13)CCN5C=O)CNC)C))Ccccc[nH]5)cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC=Cc2cccc(c2)OC2CCN(C(=O)CCc3cc4ccccc4[nH]3)C2C(=O)NC1Cc1ccccc1

Scaffold Graph/Node level:
OC1NCCC2CCCC(C2)OC2CCN(C(O)CCC3CC4CCCCC4N3)C2C(O)NC1CC1CCCCC1

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCC(C(C)CCC3CC4CCCCC4C3)C2C(C)CC1CC1CCCCC1

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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: 0.99

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Chemical structure download