Natural Product: NPC61373

Natural Product ID:  NPC61373
Common Name:   1-Butoxybutane
IUPAC Name:   1-butoxybutane
Synonyms:   1-Butoxy-Butane
Molecular Formula:   C8H18O
Standard InCHIKey:  DURPTKYDGMDSBL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
Canonical SMILES:  CCCCOCCCC
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
NPO12935 Thymus quinquecostatus Species Lamiaceae Eukaryota TM-MC*
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified EC50 = 2.19E+11 nM 2033592
NPT27 Others Unspecified LC50 = 497737085 nM 2033592

  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 NPC61373 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
0.7619 Intermediate Similarity NPC327092
0.7308 Intermediate Similarity NPC238135
0.6957 Remote Similarity NPC83726
0.6818 Remote Similarity NPC43196
0.68 Remote Similarity NPC3693
0.6552 Remote Similarity NPC40965
0.6552 Remote Similarity NPC12904
0.6538 Remote Similarity NPC128335
0.6538 Remote Similarity NPC166804
0.6522 Remote Similarity NPC294703
0.6429 Remote Similarity NPC127696
0.64 Remote Similarity NPC8368
0.64 Remote Similarity NPC110107
0.6364 Remote Similarity NPC328688
0.6333 Remote Similarity NPC178643
0.6333 Remote Similarity NPC286695
0.6333 Remote Similarity NPC41007
0.6333 Remote Similarity NPC168714
0.6333 Remote Similarity NPC322892
0.6333 Remote Similarity NPC35371
0.6296 Remote Similarity NPC120097
0.6296 Remote Similarity NPC143211
0.6296 Remote Similarity NPC248233
0.6154 Remote Similarity NPC304786
0.6154 Remote Similarity NPC41485
0.6154 Remote Similarity NPC32280
0.6129 Remote Similarity NPC154396
0.6129 Remote Similarity NPC286498
0.6129 Remote Similarity NPC140229
0.6071 Remote Similarity NPC281943
0.6071 Remote Similarity NPC317739
0.6 Remote Similarity NPC208021
0.6 Remote Similarity NPC52403
0.6 Remote Similarity NPC30787
0.6 Remote Similarity NPC23508
0.5938 Remote Similarity NPC196442
0.5938 Remote Similarity NPC223374
0.5938 Remote Similarity NPC155872
0.5938 Remote Similarity NPC301398
0.5938 Remote Similarity NPC86545
0.5926 Remote Similarity NPC317724
0.5926 Remote Similarity NPC329496
0.5926 Remote Similarity NPC230452
0.5926 Remote Similarity NPC127134
0.5926 Remote Similarity NPC201132
0.5833 Remote Similarity NPC321400
0.5806 Remote Similarity NPC108238
0.5806 Remote Similarity NPC147054
0.5769 Remote Similarity NPC237965
0.5769 Remote Similarity NPC318912
0.5769 Remote Similarity NPC23071
0.5769 Remote Similarity NPC184593
0.5769 Remote Similarity NPC245688
0.5769 Remote Similarity NPC256186
0.5758 Remote Similarity NPC80641
0.5758 Remote Similarity NPC80396
0.5758 Remote Similarity NPC154642
0.5714 Remote Similarity NPC272307
0.5667 Remote Similarity NPC163556
0.5667 Remote Similarity NPC112242
0.5667 Remote Similarity NPC24506
0.5667 Remote Similarity NPC236797
0.5667 Remote Similarity NPC147096
0.5667 Remote Similarity NPC225783
0.5667 Remote Similarity NPC185041
0.5667 Remote Similarity NPC21374
0.5652 Remote Similarity NPC311000
0.5625 Remote Similarity NPC139569
0.56 Remote Similarity NPC37479
0.56 Remote Similarity NPC299484
0.56 Remote Similarity NPC88839
0.56 Remote Similarity NPC219266
0.56 Remote Similarity NPC217229
0.56 Remote Similarity NPC110344
0.56 Remote Similarity NPC308490

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC61373 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
0.7895 Intermediate Similarity NPD8547 Phase 2
0.6129 Remote Similarity NPD900 Approved
0.6071 Remote Similarity NPD3216 Phase 3
0.6071 Remote Similarity NPD30 Approved
0.5926 Remote Similarity NPD8989 Approved
0.5667 Remote Similarity NPD901 Approved
0.5652 Remote Similarity NPD8223 Approved

Structure

External Identifiers

PubChem CID   8909
ChEMBL   CHEMBL48132
ZINC  

Physicochemical Properties

Molecular Weight:  130.14
ALogP:  -1.1803
MLogP:  2.23
XLogP:  2.72
# Rotatable Bonds:  8
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs