Summary

IMPPAT Phytochemical identifier: IMPHY005383

Phytochemical name: 4-(7-Methyl-1,2,3,5,8,8a-hexahydroindolizin-6-yl)phenol

Synonymous chemical names:
ipalbidine

External chemical identifiers:
CID:161520, SureChEMBL:SCHEMBL3133193

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1=C(C)CC2N(C1)CCC2

InChI:
InChI=1S/C15H19NO/c1-11-9-13-3-2-8-16(13)10-15(11)12-4-6-14(17)7-5-12/h4-7,13,17H,2-3,8-10H2,1H3

InChIKey:
CVQQRWWNQONTMX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))C=CC)CCNC6)CCC5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(c2ccccc2)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCN3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: 1-hydroxy-2-unsubstituted benzenoids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 0.544

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Chemical structure download