Natural Product: NPC248956

Natural Product ID:  NPC248956
Common Name:   (1S,5R)-9-Methyl-9-Azabicyclo[3.3.1]Nonan-3-One
IUPAC Name:   (1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one
Synonyms:  
Molecular Formula:   C9H15NO
Standard InCHIKey:  RHWSKVCZXBAWLZ-OCAPTIKFSA-N
Standard InCHI:  InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+
Canonical SMILES:  O=C1C[C@@H]2CCC[C@H](C1)N2C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO21349 Punica granatum Species Lythraceae Eukaryota UNPD*
NPO22568 Aristolochia elegans Species Aristolochiaceae Eukaryota UNPD*
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota UNPD*
NPO28912 Astragalus gummifer Species Fabaceae Eukaryota UNPD*
NPO22763 Cuphea carthagenensis Species Lythraceae Eukaryota UNPD*
NPO19899 Crepis foetida Species Asteraceae Eukaryota UNPD*
NPO22635 Penstemon secundiflorus Species Plantaginaceae Eukaryota UNPD*
NPO29466 Triglochin maritima Species Juncaginaceae Eukaryota UNPD*
NPO21991 Modiolus demissus Species Mytilidae Eukaryota UNPD*
NPO20332 Dioscoreophyllum cumminsii Species Menispermaceae Eukaryota UNPD*
NPO6395 Phedimus kamtschaticus Species Crassulaceae Eukaryota UNPD*
NPO12088 Conyza canadensis Species Asteraceae Eukaryota UNPD*
NPO13355 Selinum carvifolium Species Apiaceae Eukaryota UNPD*
NPO22381 Euphorbia segetalis Species Euphorbiaceae Eukaryota UNPD*
NPO21473 Urtica triangularis Species Urticaceae Eukaryota UNPD*
NPO20209 Dorstenia lindeniana Species Moraceae Eukaryota UNPD*
NPO21730 Pouzolzia occidentalis Species Urticaceae Eukaryota UNPD*
NPO21282 Aplidium orthium Species Polyclinidae Eukaryota UNPD*
NPO22447 Sidastrum acuminatum Species Malvaceae Eukaryota UNPD*
NPO21420 Phormia regina Species Calliphoridae Eukaryota UNPD*
NPO21096 Cardiospermum halicacabum Species Sapindaceae Eukaryota UNPD*
NPO21227 Aglaia elaeagnoidea Species Meliaceae Eukaryota UNPD*
NPO20972 Oscillatoria princeps Species Oscillatoriaceae Bacteria UNPD*
NPO2780 Brenneria rubrifaciens Species Pectobacteriaceae Bacteria UNPD*
NPO12362 Coreopsis fasciculata Species Asteraceae Eukaryota UNPD*
NPO22250 Parastrephia lepidophylla Species Asteraceae Eukaryota UNPD*
NPO21859 Centaurea nigrescens Species Asteraceae Eukaryota UNPD*
NPO22315 Phlogacanthus thyrsiflorus Species Acanthaceae Eukaryota UNPD*
NPO16414 Thuja plicata Species Cupressaceae Eukaryota UNPD*
NPO22976 Ruta microcarpa Species Rutaceae Eukaryota UNPD*
NPO23953 Zanthoxylum monophyllum Species Rutaceae Eukaryota UNPD*
NPO22121 Piper arboreum Species Piperaceae Eukaryota UNPD*
NPO22829 Ozoroa insignis Species Anacardiaceae Eukaryota UNPD*
NPO22893 Apterostigma dentigerum Species Formicidae Eukaryota UNPD*
NPO23010 Crinum defixum Species Amaryllidaceae Eukaryota UNPD*
NPO3811 Granati pericarpium NA NA NA TCMSP*
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota UNPD*
NPO21349 Punica granatum Species Lythraceae Eukaryota TM-MC*
NPO20146 Cladiella krempfi Species Alcyoniidae Eukaryota UNPD*
NPO21349 Punica granatum Species Lythraceae Eukaryota TCMID*
NPO20779 Garcinia hombroniana Species Clusiaceae Eukaryota UNPD*
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota TCMID*
NPO21349 Punica granatum Species Lythraceae Eukaryota HerDing*
NPO20842 Beauveria felina Species Cordycipitaceae Eukaryota UNPD*
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota HerDing*
NPO22509 Syncolostemon parviflorus Species Lamiaceae Eukaryota UNPD*
NPO22052 Aspergillus candidus Species Aspergillaceae Eukaryota UNPD*
NPO21603 Eskemukerjea megacarpum NA NA NA UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 56234.1 nM PubChem BioAssay data set
NPT1417 Individual Protein Transcriptional regulator ERG Homo sapiens Potency 28183.8 nM PubChem BioAssay data set

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC248956 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7273 Intermediate Similarity NPC471607
0.6667 Remote Similarity NPC141914
0.6324 Remote Similarity NPC68043
0.6324 Remote Similarity NPC180401
0.6324 Remote Similarity NPC271803
0.6324 Remote Similarity NPC266383
0.6324 Remote Similarity NPC290231
0.6324 Remote Similarity NPC48448
0.6324 Remote Similarity NPC206241
0.614 Remote Similarity NPC133178
0.6 Remote Similarity NPC306973
0.5974 Remote Similarity NPC255430
0.5962 Remote Similarity NPC471575
0.5962 Remote Similarity NPC471440
0.589 Remote Similarity NPC80447
0.5833 Remote Similarity NPC208657
0.566 Remote Similarity NPC167301

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC248956 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.5806 Remote Similarity NPD4281 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6602484
ChEMBL   CHEMBL1329064
ZINC  

Physicochemical Properties

Molecular Weight:  153.12
ALogP:  -1.0435
MLogP:  2.23
XLogP:  0.426
# Rotatable Bonds:  1
Polar Surface Area:  20.31
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  11

Download Data

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