Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016887

Phytochemical name: N-(p-Hydroxyphenethyl)actinidine

Synonymous chemical names:
n-(p-hydroxyphenethyl)actinidine

External chemical identifiers:
CID:CID_442550, ChEBI:CHEBI:7102

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC[n+]1cc(C)c2c(c1)[C@@H](C)CC2

InChI:
InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1

InChIKey:
CKHCFVWFFIHGMT-ZDUSSCGKSA-O

DeepSMILES:
Occcccc6))CC[n+]ccC)ccc6)[C@@H]C)CC5

Functional groups:
cO, c[n+](C)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC[n+]2ccc3c(c2)CCC3)cc1

Scaffold Graph/Node level:
C1CCC(CCN2CCC3CCCC3C2)CC1

Scaffold Graph level:
C1CCC(CCC2CCC3CCCC3C2)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-Likeness score: 1.251

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Chemical structure download