Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002667

Phytochemical name: 5-(4,5-Dimethoxy-2-methylnaphthalen-1-yl)-8-methoxy-1,2,3-trimethyl-3,4-dihydroisoquinolin-2-ium-6-ol

Synonymous chemical names:
ancistrocladinine

External chemical identifiers:
CID:CID_375959

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1C(=[N+](C)C(C2)C)C)c1c(C)cc(c2c1cccc2OC)OC

InChI:
InChI=1S/C26H29NO4/c1-14-11-21(30-6)26-17(9-8-10-20(26)29-5)23(14)25-18-12-15(2)27(4)16(3)24(18)22(31-7)13-19(25)28/h8-11,13,15H,12H2,1-7H3/p+1

InChIKey:
APRMONYQVUUJSI-UHFFFAOYSA-O

DeepSMILES:
COcccO)ccc6C=[N+]C)CC6)C)))C))))ccC)cccc6cccc6OC))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=[NH+]CCc2c1cccc2-c1cccc2ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC2C1CCCC2CNCCC21

Scaffold Graph level:
C1CCC2C(C1)CCCC2C1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Naphthylisoquinolines

NP-Likeness score: 1.133

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Chemical structure download