Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016806

Phytochemical name: Tyloindicine E

Synonymous chemical names:
Tyloindicine E, tyloindicine e

External chemical identifiers:
CID:CID_6426879

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Chemical structure information

SMILES:
COc1ccc2c(c1)c1cc(O)c(cc1c1c2CC2CCCN2C1)OC

InChI:
InChI=1S/C22H23NO3/c1-25-14-5-6-15-16-8-13-4-3-7-23(13)12-20(16)19-11-22(26-2)21(24)10-18(19)17(15)9-14/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3

InChIKey:
DACRWRGHESRUQW-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cccO)ccc6cc%10CCCCCN5C9)))))))))))OC

Functional groups:
cOC, cO, CN(C)C

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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: 0.753

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Chemical structure download