Summary

IMPPAT Phytochemical identifier: IMPHY009282

Phytochemical name: Nummularine H

Synonymous chemical names:
nummularine h

External chemical identifiers:
CID:101204325

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Chemical structure information

SMILES:
CN[C@H](C(=O)N[C@H](C(=O)N1CC[C@H]2C1C(=O)N[C@@H](C(CC)C)C(=O)N/C=Cc1cc(O2)ccc1OC)Cc1ccccc1)Cc1ccccc1

InChI:
InChI=1S/C39H47N5O6/c1-5-25(2)34-37(46)41-20-18-28-24-29(16-17-32(28)49-4)50-33-19-21-44(35(33)38(47)43-34)39(48)31(23-27-14-10-7-11-15-27)42-36(45)30(40-3)22-26-12-8-6-9-13-26/h6-18,20,24-25,30-31,33-35,40H,5,19,21-23H2,1-4H3,(H,41,46)(H,42,45)(H,43,47)/b20-18-/t25?,30-,31-,33-,34-,35?/m0/s1

InChIKey:
SNWHKTIWFKSSGY-XMBNXEJHSA-N

DeepSMILES:
CN[C@H]C=O)N[C@H]C=O)NCC[C@H]C5C=O)N[C@@H]CCC))C))C=O)N/C=CcccO%13)ccc6OC)))))))))))))))))))))Ccccccc6))))))))))Ccccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C2C(CCN2C(=O)C(Cc2ccccc2)NC(=O)CCc2ccccc2)Oc2cccc(c2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C2C(CCN2C(O)C(CC2CCCCC2)NC(O)CCC2CCCCC2)OC2CCCC(CCN1)C2

Scaffold Graph level:
CC1CCCC2CCCC(C2)CC2CCC(C(C)C(CC(C)CCC3CCCCC3)CC3CCCCC3)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: 1.206

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Chemical structure download