Natural Product: NPC471440

Natural Product ID:  NPC471440
Common Name:   (3R,5R)-3,5-Dibutyl-Octahydro-Indolizine
IUPAC Name:   (3R,5R)-3,5-dibutyl-1,2,3,5,6,7,8,8a-octahydroindolizine
Synonyms:  
Molecular Formula:   C16H31N
Standard InCHIKey:  UOCFXYGIGYAYGN-YGFGXBMJSA-N
Standard InCHI:  InChI=1S/C16H31N/c1-3-5-8-14-10-7-11-16-13-12-15(17(14)16)9-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-,16?/m1/s1
Canonical SMILES:  CCCC[C@@H]1CCCC2N1[C@H](CCCC)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 = 420000 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 NPC471440 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 NPC471575
0.8205 Intermediate Similarity NPC166030
0.7561 Intermediate Similarity NPC167301
0.6471 Remote Similarity NPC471607
0.6346 Remote Similarity NPC178263
0.6346 Remote Similarity NPC277072
0.6341 Remote Similarity NPC323644
0.6136 Remote Similarity NPC473035
0.6136 Remote Similarity NPC326791
0.6078 Remote Similarity NPC201713
0.6071 Remote Similarity NPC319991
0.6 Remote Similarity NPC471605
0.6 Remote Similarity NPC471443
0.5962 Remote Similarity NPC248956
0.5926 Remote Similarity NPC471442
0.5926 Remote Similarity NPC471423
0.5849 Remote Similarity NPC151004
0.5849 Remote Similarity NPC243635
0.5849 Remote Similarity NPC228980
0.5745 Remote Similarity NPC15231
0.561 Remote Similarity NPC21157

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC471440 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
0.7568 Intermediate Similarity NPD5384 Approved
0.7568 Intermediate Similarity NPD5385 Approved
0.7297 Intermediate Similarity NPD2706 Approved
0.7297 Intermediate Similarity NPD2705 Approved
0.7297 Intermediate Similarity NPD3734 Approved
0.7105 Intermediate Similarity NPD2275 Approved
0.7105 Intermediate Similarity NPD2274 Approved
0.6939 Remote Similarity NPD5793 Discontinued
0.6667 Remote Similarity NPD2701 Discontinued
0.6667 Remote Similarity NPD5379 Clinical (unspecified phase)
0.6585 Remote Similarity NPD1832 Approved
0.6585 Remote Similarity NPD1833 Approved
0.64 Remote Similarity NPD4834 Discontinued
0.6226 Remote Similarity NPD3727 Discontinued
0.5957 Remote Similarity NPD390 Approved
0.5957 Remote Similarity NPD718 Approved
0.5849 Remote Similarity NPD1822 Approved
0.5849 Remote Similarity NPD3722 Approved
0.5849 Remote Similarity NPD3721 Approved
0.5849 Remote Similarity NPD1821 Approved
0.5849 Remote Similarity NPD1823 Approved
0.5778 Remote Similarity NPD2707 Clinical (unspecified phase)
0.5741 Remote Similarity NPD4839 Approved
0.56 Remote Similarity NPD2271 Phase 3

Structure

External Identifiers

PubChem CID   44459726
ChEMBL   CHEMBL24561
ZINC  

Physicochemical Properties

Molecular Weight:  237.25
ALogP:  -3.2034
MLogP:  3.11
XLogP:  5.382
# Rotatable Bonds:  8
Polar Surface Area:  3.24
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  17

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs