Summary

IMPPAT Phytochemical identifier: IMPHY001407

Phytochemical name: Juliprosinene

Synonymous chemical names:
juliprosinene

External chemical identifiers:
CID:44575950, ChEMBL:CHEMBL510330

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Chemical structure information

SMILES:
C[C@@H]1N[C@H](CCCCCCCCCCc2cc(CCCCCCCCC[C@@H]3CC[C@@H]([C@@H](N3)C)O)c[n+]3c2C=CC3)CC[C@@H]1O.[Cl-]

InChI:
InChI=1S/C39H68N3O2.ClH/c1-31-38(43)26-24-35(40-31)21-16-12-8-4-3-7-11-15-20-34-29-33(30-42-28-18-23-37(34)42)19-14-10-6-5-9-13-17-22-36-25-27-39(44)32(2)41-36;/h18,23,29-32,35-36,38-41,43-44H,3-17,19-22,24-28H2,1-2H3;1H/q+1;/p-1/t31-,32-,35+,36+,38-,39-;/m0./s1

InChIKey:
HBBJLBHNNFGJHX-QBUFYUKLSA-M

DeepSMILES:
C[C@@H]N[C@H]CCCCCCCCCCcccCCCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))O))))))))))))))c[n+]c6C=CC5)))))))))))))))))))CC[C@@H]6O.[Cl-]

Functional groups:
CNC, CO, [Cl-], cC=CC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(CCCCCCCCCCC3CCCCN3)cc(CCCCCCCCCC3CCCCN3)c[n+]2C1

Scaffold Graph/Node level:
C(CCCCCC1CC(CCCCCCCCCC2CCCCN2)CN2CCCC12)CCCCC1CCCCN1

Scaffold Graph level:
C(CCCCCC1CC(CCCCCCCCCC2CCCCC2)CC2CCCC12)CCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids, Indolizidine alkaloids

NP-Likeness score: 1.385

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Chemical structure download