Natural Product: NPC8368

Natural Product ID:  NPC8368
Common Name:   Butyl Formate
IUPAC Name:   butyl formate
Synonyms:  
Molecular Formula:   C5H10O2
Standard InCHIKey:  NMJJFJNHVMGPGM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Canonical SMILES:  CCCCOC=O
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
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19167006]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Inhibition < 8 % 19278021

  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 NPC8368 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
0.9545 High Similarity NPC208021
0.875 High Similarity NPC35155
0.8462 Intermediate Similarity NPC159398
0.8182 Intermediate Similarity NPC173862
0.8 Intermediate Similarity NPC3693
0.7692 Intermediate Similarity NPC166804
0.76 Intermediate Similarity NPC110107
0.7407 Intermediate Similarity NPC143211
0.7407 Intermediate Similarity NPC248233
0.7333 Intermediate Similarity NPC147054
0.7308 Intermediate Similarity NPC32280
0.7308 Intermediate Similarity NPC28246
0.7308 Intermediate Similarity NPC41485
0.72 Intermediate Similarity NPC23508
0.72 Intermediate Similarity NPC8187
0.72 Intermediate Similarity NPC2419
0.7143 Intermediate Similarity NPC281943
0.7143 Intermediate Similarity NPC317739
0.7037 Intermediate Similarity NPC127134
0.7037 Intermediate Similarity NPC201132
0.68 Remote Similarity NPC308490
0.6667 Remote Similarity NPC21374
0.6552 Remote Similarity NPC88135
0.6538 Remote Similarity NPC30787
0.6538 Remote Similarity NPC203105
0.6452 Remote Similarity NPC40965
0.6452 Remote Similarity NPC12904
0.64 Remote Similarity NPC61373
0.6364 Remote Similarity NPC117411
0.6333 Remote Similarity NPC180423
0.6333 Remote Similarity NPC312003
0.6333 Remote Similarity NPC127696
0.6296 Remote Similarity NPC184593
0.625 Remote Similarity NPC178643
0.625 Remote Similarity NPC108238
0.625 Remote Similarity NPC322892
0.625 Remote Similarity NPC137050
0.625 Remote Similarity NPC41007
0.625 Remote Similarity NPC168714
0.625 Remote Similarity NPC286695
0.625 Remote Similarity NPC35371
0.6154 Remote Similarity NPC37479
0.6154 Remote Similarity NPC83726
0.6129 Remote Similarity NPC302611
0.6129 Remote Similarity NPC5934
0.6129 Remote Similarity NPC265882
0.6061 Remote Similarity NPC286498
0.6061 Remote Similarity NPC154396
0.6061 Remote Similarity NPC140229
0.6 Remote Similarity NPC55956
0.6 Remote Similarity NPC327092
0.6 Remote Similarity NPC43196
0.6 Remote Similarity NPC234005
0.6 Remote Similarity NPC37493
0.5938 Remote Similarity NPC281883
0.5926 Remote Similarity NPC133819
0.5882 Remote Similarity NPC196442
0.5882 Remote Similarity NPC155872
0.5882 Remote Similarity NPC301398
0.5882 Remote Similarity NPC86545
0.5882 Remote Similarity NPC223374
0.5862 Remote Similarity NPC211250
0.5862 Remote Similarity NPC149209
0.5862 Remote Similarity NPC128335
0.5806 Remote Similarity NPC232172
0.5769 Remote Similarity NPC294703
0.5769 Remote Similarity NPC260610
0.5758 Remote Similarity NPC99700
0.5758 Remote Similarity NPC217218
0.5714 Remote Similarity NPC321699
0.5714 Remote Similarity NPC80641
0.5714 Remote Similarity NPC164646
0.5714 Remote Similarity NPC80396
0.5714 Remote Similarity NPC154642
0.5714 Remote Similarity NPC65353
0.5625 Remote Similarity NPC198126
0.56 Remote Similarity NPC1502
0.56 Remote Similarity NPC328688

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC8368 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
0.7037 Intermediate Similarity NPD8989 Approved
0.6154 Remote Similarity NPD8615 Phase 2
0.6154 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6129 Remote Similarity NPD8856 Phase 2
0.6087 Remote Similarity NPD8547 Phase 2
0.6061 Remote Similarity NPD900 Approved
0.5938 Remote Similarity NPD9636 Phase 2
0.5862 Remote Similarity NPD8992 Approved
0.5714 Remote Similarity NPD370 Phase 3
0.5667 Remote Similarity NPD8990 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8618 Approved
0.56 Remote Similarity NPD8200 Phase 2

Structure

External Identifiers

PubChem CID   11614
ChEMBL   CHEMBL2270394
ZINC  

Physicochemical Properties

Molecular Weight:  102.07
ALogP:  -0.6731
MLogP:  1.79
XLogP:  1.355
# Rotatable Bonds:  5
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs