Natural Product: NPC166030

Natural Product ID:  NPC166030
Common Name:   (3R,5S,7Ar)-3-Heptyl-5-Methyl-Hexahydro-Pyrrolizine
IUPAC Name:   (3R,5S,8R)-3-heptyl-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
Synonyms:  
Molecular Formula:   C15H29N
Standard InCHIKey:  HDOOWYGBFWMHAV-RRFJBIMHSA-N
Standard InCHI:  InChI=1S/C15H29N/c1-3-4-5-6-7-8-14-11-12-15-10-9-13(2)16(14)15/h13-15H,3-12H2,1-2H3/t13-,14+,15+/m0/s1
Canonical SMILES:  CCCCCCC[C@@H]1CC[C@@H]2N1[C@@H](C)CC2
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
NPO33284 madagascan frogs Species NA NA PMID[10866403]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT3922 Protein Complex Acetylcholine receptor Torpedo californica Ki = 50000 nM 16180824

  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 NPC166030 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
0.8205 Intermediate Similarity NPC471440
0.8205 Intermediate Similarity NPC471575
0.7292 Intermediate Similarity NPC471607
0.7 Intermediate Similarity NPC471423
0.7 Intermediate Similarity NPC471442
0.6731 Remote Similarity NPC471605
0.6731 Remote Similarity NPC471443
0.6512 Remote Similarity NPC167301
0.65 Remote Similarity NPC323644
0.5909 Remote Similarity NPC326791
0.5909 Remote Similarity NPC473035
0.5738 Remote Similarity NPC59221
0.5645 Remote Similarity NPC306763
0.5645 Remote Similarity NPC74555
0.5645 Remote Similarity NPC254617
0.5645 Remote Similarity NPC266242
0.5641 Remote Similarity NPC313882

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC166030 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
0.8108 Intermediate Similarity NPD1832 Approved
0.8108 Intermediate Similarity NPD1833 Approved
0.7297 Intermediate Similarity NPD5385 Approved
0.7297 Intermediate Similarity NPD5384 Approved
0.7027 Intermediate Similarity NPD2705 Approved
0.7027 Intermediate Similarity NPD3734 Approved
0.7027 Intermediate Similarity NPD2706 Approved
0.6842 Remote Similarity NPD2274 Approved
0.6842 Remote Similarity NPD2275 Approved
0.6122 Remote Similarity NPD5379 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4834 Discontinued
0.5769 Remote Similarity NPD5793 Discontinued
0.5745 Remote Similarity NPD390 Approved
0.5745 Remote Similarity NPD718 Approved
0.5745 Remote Similarity NPD2701 Discontinued

Structure

External Identifiers

PubChem CID   10353560
ChEMBL   CHEMBL24149
ZINC  

Physicochemical Properties

Molecular Weight:  223.23
ALogP:  -2.9154
MLogP:  3
XLogP:  5.235
# Rotatable Bonds:  8
Polar Surface Area:  3.24
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  16

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Similar NPs/Drugs