Summary

IMPPAT Phytochemical identifier: IMPHY003043

Phytochemical name: Lobinaline

Synonymous chemical names:
lobinaline

External chemical identifiers:
CID:419029, ChEMBL:CHEMBL2010381

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Chemical structure information

SMILES:
CN1CCCC2C1CC(c1ccccc1)C(C2c1ccccc1)C1=NCCCC1

InChI:
InChI=1S/C27H34N2/c1-29-18-10-15-22-25(29)19-23(20-11-4-2-5-12-20)27(24-16-8-9-17-28-24)26(22)21-13-6-3-7-14-21/h2-7,11-14,22-23,25-27H,8-10,15-19H2,1H3

InChIKey:
MVIXAPHJOKOOEU-UHFFFAOYSA-N

DeepSMILES:
CNCCCCC6CCcccccc6))))))CC6cccccc6)))))))C=NCCCC6

Functional groups:
CN(C)C, CN=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC3NCCCC3C(c3ccccc3)C2C2=NCCCC2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3NCCCC3C(C3CCCCC3)C2C2CCCCN2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C(C3CCCCC3)C2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Phenylquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.379

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Chemical structure download