LOTUS: Natural Products Online

Q421326

[object Object]

Name	Tropinone
Wikidata	Q421326
Mol. formula	C8H13NO
CAS registry number	-
Mol. weight	139.1952

Representations

Temporary LOTUS id	LTS0132723
Name	Tropinone
Canonical SMILES	CN1[C@H]2CC[C@@H]1CC(=O)C2
2D SMILES	CN1C2CCC1CC(=O)C2
IUPAC name	(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
InChI	InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
InChIKey	QQXLDOJGLXJCSE-KNVOCYPGSA-N
Deep SMILES	could not be computed
Murcko Framework	N1C2CCCC1CC2

Organism taxonomy

Domain	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Trypanosoma	Trypanosoma brucei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Apidae	Apis	Apis cerana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Erythroxylaceae	Erythroxylum	Erythroxylum lucidum

Superkingdom	Phylum	Family	Genus	Species	Link to taxonomy
Bacteria	Proteobacteria	Rhizobiaceae	Agrobacterium	Agrobacterium rhizogenes
Eukaryota	Viridiplantae	Streptophyta	Solanaceae	Hyoscyamus	Hyoscyamus albus

Domain	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Bacteria	Proteobacteria	Rhizobiaceae	Rhizobium	Agrobacterium rhizogenes
Eukaryota	Archaeplastida	Streptophyta	Solanaceae	Hyoscyamus	Hyoscyamus albus

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Solanaceae	Brugmansia	Brugmansia candida
Eukaryota	Viridiplantae	Streptophyta	Solanaceae	Brugmansia	Brugmansia arborea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Solanaceae	Brugmansia	Brugmansia arborea
Eukaryota	Archaeplastida	Streptophyta	Solanaceae	Brugmansia	Brugmansia candida

Chemical ontology

Pathway	Superclass	Class
Alkaloids	Ornithine alkaloids	Tropane alkaloids

Molecular Properties

Total atom number	23
Heavy atom number	10
Bond count	11
Number of carbons	8
Minimal number of rings	2
Maximal number of rings	3

Molecular Descriptors

NP-likeness score	1.05
Alogp	0.46
Alogp2	0.21
Apol	24.6503
Bpol	17.1497
EccentricConnectivityIndexDescriptor	80
FmfDescriptor	0.8
Fsp3	0.875
FragmentComplexityDescriptor	486.02
PetitjeanNumber	0.4
LipinskiRuleOf5Failures	0
WienerPathNumber	103
Xlogp	0.068
ZagrebIndex	54
TopoPSA	20.31