Summary

IMPPAT Phytochemical identifier: IMPHY013883

Phytochemical name: 2H-Benzo(a)quinolizine-2-ethanol, 3-ethyl-1,3,4,6,7,11b-hexahydro-9-hydroxy-10-methoxy-, (2R,3R,11bS)-

Synonymous chemical names:
9-demethylprotoemetinol

External chemical identifiers:
CID:158671

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Chemical structure information

SMILES:
OCC[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1c2cc(OC)c(c1)O

InChI:
InChI=1S/C18H27NO3/c1-3-12-11-19-6-4-14-9-17(21)18(22-2)10-15(14)16(19)8-13(12)5-7-20/h9-10,12-13,16,20-21H,3-8,11H2,1-2H3/t12-,13-,16-/m0/s1

InChIKey:
BQKULDKJGYXIKE-XEZPLFJOSA-N

DeepSMILES:
OCC[C@H]C[C@@H]NC[C@@H]6CC))))CCcc6ccOC))cc6)O

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: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.615

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Chemical structure download