Summary

IMPPAT Phytochemical identifier: IMPHY007594

Phytochemical name: Atherosperminine

Synonymous chemical names:
atherosperminine

External chemical identifiers:
CID:96918, ChEMBL:CHEMBL1186488, ChEBI:174220, MolPort-046-153-790

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Chemical structure information

SMILES:
COc1cc(CCN(C)C)c2c(c1OC)c1ccccc1cc2

InChI:
InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3

InChIKey:
UZZFAUDNCIFFPM-UHFFFAOYSA-N

DeepSMILES:
COcccCCNC)C))))ccc6OC)))cccccc6cc%10

Functional groups:
CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: 6,6a-secoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.238

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Chemical structure download