Summary

IMPPAT Phytochemical identifier: IMPHY001056

Phytochemical name: Ankorine

Synonymous chemical names:
ankorine

External chemical identifiers:
CID:442166, ChEMBL:CHEMBL4568442, ChEBI:2740, SureChEMBL:SCHEMBL3133048

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Chemical structure information

SMILES:
OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1O)OC

InChI:
InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1

InChIKey:
UYQRWUWLBSTWCM-XEZPLFJOSA-N

DeepSMILES:
OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6O))OC

Functional groups:
CN(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Tyrosine alkaloids

NP Classifier Class: Corynanthe type, Isoquinoline alkaloids

NP-Likeness score: 1.682

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Chemical structure download