Summary

IMPPAT Phytochemical identifier: IMPHY013925

Phytochemical name: 2-[(3s)-6,8-Dimethoxy-1,3-dimethyl-3,4-dihydroisoquinolin-7-yl]-8-methoxy-3-methylnaphthalen-1-ol

Synonymous chemical names:
ancistrocladidine

External chemical identifiers:
CID:193880, ChEMBL:CHEMBL222436, ZINC:ZINC000013359350

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Chemical structure information

SMILES:
COc1cc2C[C@H](C)N=C(c2c(c1c1c(C)cc2c(c1O)c(OC)ccc2)OC)C

InChI:
InChI=1S/C25H27NO4/c1-13-10-16-8-7-9-18(28-4)22(16)24(27)20(13)23-19(29-5)12-17-11-14(2)26-15(3)21(17)25(23)30-6/h7-10,12,14,27H,11H2,1-6H3/t14-/m0/s1

InChIKey:
CESMSNGGFQBVOV-AWEZNQCLSA-N

DeepSMILES:
COcccC[C@H]C)N=Cc6cc%10ccC)cccc6O))cOC))ccc6))))))))))OC))))C

Functional groups:
cC(C)=NC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=NCCc2ccc(-c3ccc4ccccc4c3)cc21

Scaffold Graph/Node level:
C1CCC2CC(C3CCC4CCNCC4C3)CCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Naphthylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.462

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Chemical structure download