Natural Product: NPC159398

Natural Product ID:  NPC159398
Common Name:   Hexyl Formate
IUPAC Name:   hexyl formate
Synonyms:  
Molecular Formula:   C7H14O2
Standard InCHIKey:  OUGPMNMLWKSBRI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
Canonical SMILES:  CCCCCCOC=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
NPO23080 Benincasae exocarpium NA NA NA TCMSP*
NPO29614 Polygonati odorati rhizoma NA NA NA TCMSP*
NPO12916 Radix et rhizoma rhodiolae Species Lymnaeidae Eukaryota TCMID*
NPO7591 Cedrus deodara Species Pinaceae Eukaryota TCMID*

  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 NPC159398 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
0.8667 High Similarity NPC147054
0.8462 Intermediate Similarity NPC8368
0.8077 Intermediate Similarity NPC208021
0.7742 Intermediate Similarity NPC40965
0.7586 Intermediate Similarity NPC248233
0.75 Intermediate Similarity NPC35155
0.75 Intermediate Similarity NPC322892
0.7273 Intermediate Similarity NPC154396
0.7273 Intermediate Similarity NPC286498
0.7059 Intermediate Similarity NPC86545
0.7059 Intermediate Similarity NPC223374
0.7059 Intermediate Similarity NPC196442
0.7059 Intermediate Similarity NPC155872
0.7059 Intermediate Similarity NPC301398
0.6923 Remote Similarity NPC173862
0.6897 Remote Similarity NPC3693
0.6857 Remote Similarity NPC80396
0.6857 Remote Similarity NPC154642
0.6857 Remote Similarity NPC80641
0.6765 Remote Similarity NPC57499
0.6667 Remote Similarity NPC14608
0.6667 Remote Similarity NPC12904
0.6667 Remote Similarity NPC474048
0.6667 Remote Similarity NPC166804
0.6667 Remote Similarity NPC128996
0.6571 Remote Similarity NPC289344
0.6552 Remote Similarity NPC110107
0.6486 Remote Similarity NPC316546
0.6471 Remote Similarity NPC286695
0.6452 Remote Similarity NPC143211
0.6333 Remote Similarity NPC41485
0.6333 Remote Similarity NPC32280
0.6333 Remote Similarity NPC213764
0.6333 Remote Similarity NPC28246
0.6333 Remote Similarity NPC275462
0.6316 Remote Similarity NPC94368
0.6316 Remote Similarity NPC81263
0.6316 Remote Similarity NPC80234
0.625 Remote Similarity NPC317739
0.625 Remote Similarity NPC281943
0.6207 Remote Similarity NPC23508
0.6207 Remote Similarity NPC2419
0.6207 Remote Similarity NPC8187
0.6154 Remote Similarity NPC250028
0.6154 Remote Similarity NPC256163
0.6154 Remote Similarity NPC149299
0.6154 Remote Similarity NPC40597
0.6129 Remote Similarity NPC201132
0.6129 Remote Similarity NPC127134
0.6111 Remote Similarity NPC317203
0.6053 Remote Similarity NPC305660
0.6053 Remote Similarity NPC22903
0.6053 Remote Similarity NPC201622
0.6053 Remote Similarity NPC54980
0.6 Remote Similarity NPC99700
0.6 Remote Similarity NPC53541
0.6 Remote Similarity NPC175342
0.5946 Remote Similarity NPC321699
0.5897 Remote Similarity NPC219536
0.5897 Remote Similarity NPC31551
0.5897 Remote Similarity NPC223249
0.5882 Remote Similarity NPC21374
0.5862 Remote Similarity NPC308490
0.5854 Remote Similarity NPC176500
0.5854 Remote Similarity NPC236579
0.5854 Remote Similarity NPC203531
0.5789 Remote Similarity NPC74352
0.5778 Remote Similarity NPC234597
0.5758 Remote Similarity NPC88135
0.5758 Remote Similarity NPC279895
0.575 Remote Similarity NPC28598
0.575 Remote Similarity NPC161097
0.575 Remote Similarity NPC165533
0.5714 Remote Similarity NPC272426
0.5676 Remote Similarity NPC156630
0.5667 Remote Similarity NPC52403
0.5667 Remote Similarity NPC203105
0.5667 Remote Similarity NPC30787
0.5625 Remote Similarity NPC560
0.5625 Remote Similarity NPC59581

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159398 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
0.6857 Remote Similarity NPD370 Phase 3
0.6129 Remote Similarity NPD8989 Approved
0.5806 Remote Similarity NPD8797 Approved
0.5714 Remote Similarity NPD1461 Approved
0.5714 Remote Similarity NPD907 Approved
0.5714 Remote Similarity NPD908 Approved

Structure

External Identifiers

PubChem CID   61177
ChEMBL   CHEMBL2270391
ZINC  

Physicochemical Properties

Molecular Weight:  130.10
ALogP:  -1.2491
MLogP:  2.01
XLogP:  2.493
# Rotatable Bonds:  7
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# 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