Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004550

Phytochemical name: Dihydropalmatinium hydroxide

Synonymous chemical names:
dihydropalmatinium hydroxide

External chemical identifiers:
CID:CID_176714

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Chemical structure information

SMILES:
COc1cc2CC[N+]3=C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.[OH-]

InChI:
InChI=1S/C21H24NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11H,7-9,12H2,1-4H3;1H2/q+1;/p-1

InChIKey:
SGPMZDQGKCDLED-UHFFFAOYSA-M

DeepSMILES:
COcccCC[N+]=Cc6cc%10OC)))))CccC6)cOC))ccc6))OC.[OH-]

Functional groups:
cOC, cC(=[N+](C)C)C, [OH-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1=[N+](CCc3ccccc31)C2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP-Likeness score: 0.735

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Chemical structure download