Summary

IMPPAT Phytochemical identifier: IMPHY002071

Phytochemical name: (+)-Isotylocrebrine

Synonymous chemical names:
(+)-isotylocrebrine

External chemical identifiers:
CID:12304631, ChEMBL:CHEMBL520783, ZINC:ZINC000038796306

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)c1CN3CCC[C@H]3Cc1c1c2c(OC)c(OC)cc1

InChI:
InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1

InChIKey:
ZRGRTHUWZSWRSQ-AWEZNQCLSA-N

DeepSMILES:
COcccccc6OC))))cCNCCC[C@H]5Cc9cc%13cOC))cOC))cc6

Functional groups:
CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21

Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthroindolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.687

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Chemical structure download