Natural Product: NPC477461

Natural Product ID:  NPC477461
Common Name:   1-[5-[(2S)-1-methylpiperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
IUPAC Name:   1-[5-[(2S)-1-methylpiperidin-2-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
Synonyms:   L-N-Methylammodendrine
Molecular Formula:   C13H22N2O
Standard InCHIKey:  SWGUPFWFYUMIGH-ZDUSSCGKSA-N
Standard InCHI:  InChI=1S/C13H22N2O/c1-11(16)15-9-5-6-12(10-15)13-7-3-4-8-14(13)2/h10,13H,3-9H2,1-2H3/t13-/m0/s1
Canonical SMILES:  CN1CCCC[C@H]1C1=CN(CCC1)C(=O)C
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
NPO33544 Lupinus formosus Species Fabaceae Eukaryota PMID[15921409]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus LD50 = 63.4 mg/kg 15921409

  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 NPC477461 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
1.0 High Similarity NPC477459
0.9194 High Similarity NPC477460
0.9194 High Similarity NPC76869
0.7067 Intermediate Similarity NPC308050
0.6883 Remote Similarity NPC268580
0.6883 Remote Similarity NPC127430
0.6883 Remote Similarity NPC120699
0.6812 Remote Similarity NPC206660
0.6711 Remote Similarity NPC214125
0.6711 Remote Similarity NPC320667
0.6667 Remote Similarity NPC143344
0.6667 Remote Similarity NPC135639
0.6667 Remote Similarity NPC234822
0.6667 Remote Similarity NPC78058
0.6667 Remote Similarity NPC61321
0.6618 Remote Similarity NPC42477
0.6579 Remote Similarity NPC63284
0.6463 Remote Similarity NPC207048
0.6203 Remote Similarity NPC244256
0.6203 Remote Similarity NPC86452
0.6071 Remote Similarity NPC57163
0.6071 Remote Similarity NPC116881
0.6056 Remote Similarity NPC252684
0.6049 Remote Similarity NPC77890
0.6049 Remote Similarity NPC267203
0.6049 Remote Similarity NPC132858
0.6024 Remote Similarity NPC215474
0.5955 Remote Similarity NPC145707
0.593 Remote Similarity NPC157479
0.5926 Remote Similarity NPC28529
0.589 Remote Similarity NPC476559
0.5862 Remote Similarity NPC43308
0.5857 Remote Similarity NPC385
0.5844 Remote Similarity NPC328895
0.5833 Remote Similarity NPC255430
0.5814 Remote Similarity NPC147513
0.5775 Remote Similarity NPC133923
0.575 Remote Similarity NPC34672
0.5714 Remote Similarity NPC90150
0.5694 Remote Similarity NPC470738
0.5641 Remote Similarity NPC97614
0.5638 Remote Similarity NPC91036

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477461 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
0.6049 Remote Similarity NPD529 Approved
0.5974 Remote Similarity NPD815 Approved
0.5974 Remote Similarity NPD816 Approved
0.5802 Remote Similarity NPD1426 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44583965
ChEMBL   CHEMBL450823
ZINC  

Physicochemical Properties

Molecular Weight:  222.17
ALogP:  -1.875
MLogP:  2.56
XLogP:  0.939
# Rotatable Bonds:  4
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  16

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Similar NPs/Drugs