Summary

IMPPAT Phytochemical identifier: IMPHY013006

Phytochemical name: Michelalbine

Synonymous chemical names:
michelalbine

External chemical identifiers:
CID:10378981, ChEBI:80850, ZINC:ZINC000014615642

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Chemical structure information

SMILES:
O[C@@H]1c2ccccc2-c2c3[C@@H]1NCCc3cc1c2OCO1

InChI:
InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m0/s1

InChIKey:
CKIYSMRPIBQTHQ-JKSUJKDBSA-N

DeepSMILES:
O[C@@H]cccccc6-cc[C@@H]%10NCCc6ccc%10OCO5

Functional groups:
CNC, CO, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

ClassyFire Subclass: Hydroxy-7-aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 1.787

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Chemical structure download