Summary

IMPPAT Phytochemical identifier: IMPHY005594

Phytochemical name: Sativanine B

Synonymous chemical names:
sativanine b

External chemical identifiers:
CID:5281595, ChEBI:9040

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Chemical structure information

SMILES:
CCCCC1N(C)CN(C1=O)[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N/C=Cc2ccc(O[C@@H]1c1ccccc1)cc2

InChI:
InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/b18-17-/t24?,25-,26-,27+/m0/s1

InChIKey:
WAYZHHGAMCRHBA-TYLJBMGJSA-N

DeepSMILES:
CCCCCNC)CNC5=O))[C@@H]C=O)N[C@@H]CC)C))C=O)N/C=CccccO[C@@H]%14cccccc6))))))))cc6

Functional groups:
CN1CC(=O)N(C)C1, CNC(C)=O, c/C=CNC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)C(N2CNCC2=O)C(c2ccccc2)Oc2ccc(cc2)C=CN1

Scaffold Graph/Node level:
OC1CNC(O)C(N2CNCC2O)C(C2CCCCC2)OC2CCC(CCN1)CC2

Scaffold Graph level:
CC1CCCC2CCC(CC2)CC(C2CCCCC2)C(C2CCCC2C)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: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Ansa peptide alkaloids

NP-Likeness score: 1.686

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Chemical structure download