Summary

IMPPAT Phytochemical identifier: IMPHY003288

Phytochemical name: 3,4-Dihydroxy-alpha-(2-piperidyl)benzyl alcohol hydrobromide

Synonymous chemical names:
3,4-dihydroxy-2-piperidinomethanol

External chemical identifiers:
CID:36283, ZINC:ZINC000001565245, SureChEMBL:SCHEMBL61778

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Chemical structure information

SMILES:
O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1

InChI:
InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m1/s1

InChIKey:
IYMMESGOJVNCKV-SKDRFNHKSA-N

DeepSMILES:
O[C@@H]cccccc6)O))O)))))[C@H]CCCCN6

Functional groups:
CNC, CO, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2CCCCN2)cc1

Scaffold Graph/Node level:
C1CCC(CC2CCCCN2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.336

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Chemical structure download