Summary

IMPPAT Phytochemical identifier: IMPHY001602

Phytochemical name: Aknadinine

Synonymous chemical names:
4-desmethylhasubanonine(same as aknadinine and hernanadoline), aknadine, aknadinine, hernandoline

External chemical identifiers:
CID:159966, ChEMBL:CHEMBL1098359

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Chemical structure information

SMILES:
COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1O)OC

InChI:
InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1

InChIKey:
XLWYWPDYNLZUJS-VQTJNVASSA-N

DeepSMILES:
COC=COC))[C@][C@]CC6=O)))CCN5C))))ccCC6))cccc6O))OC

Functional groups:
CN(C)C, COC(C)=C(OC)C(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23CCc4ccccc4C2(CCN3)C1

Scaffold Graph/Node level:
OC1CCC23CCC4CCCCC4C2(CCN3)C1

Scaffold Graph level:
CC1CCC23CCCC2(C1)C1CCCCC1CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Hasubanan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Hasubanan alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.366

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Chemical structure download