Natural Product: NPC12904

Natural Product ID:  NPC12904
Common Name:   Pentyl Butanoate
IUPAC Name:   pentyl butanoate
Synonyms:  
Molecular Formula:   C9H18O2
Standard InCHIKey:  CFNJLPHOBMVMNS-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
Canonical SMILES:  CCCCCOC(=O)CCC
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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO30087 Liquor jiu NA NA NA HerDing*
NPO31317 Vinum NA NA NA HerDing*
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*
NPO3946 Liquor jiu liquor. NA NA NA TCMID*
NPO25154 Vinum NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 19.5 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24.3 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 NPC12904 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
0.9667 High Similarity NPC286695
0.9355 High Similarity NPC154396
0.9032 High Similarity NPC322892
0.8788 High Similarity NPC80396
0.8788 High Similarity NPC80641
0.8788 High Similarity NPC154642
0.871 High Similarity NPC40965
0.8621 High Similarity NPC143211
0.8621 High Similarity NPC248233
0.8529 High Similarity NPC14608
0.8485 Intermediate Similarity NPC155872
0.8438 Intermediate Similarity NPC35371
0.8438 Intermediate Similarity NPC168714
0.8438 Intermediate Similarity NPC41007
0.8438 Intermediate Similarity NPC178643
0.8276 Intermediate Similarity NPC166804
0.8182 Intermediate Similarity NPC286498
0.8065 Intermediate Similarity NPC127696
0.8056 Intermediate Similarity NPC80234
0.8056 Intermediate Similarity NPC81263
0.7941 Intermediate Similarity NPC301398
0.7941 Intermediate Similarity NPC223374
0.7941 Intermediate Similarity NPC196442
0.7941 Intermediate Similarity NPC86545
0.7931 Intermediate Similarity NPC32280
0.7931 Intermediate Similarity NPC28246
0.7931 Intermediate Similarity NPC3693
0.7931 Intermediate Similarity NPC41485
0.7879 Intermediate Similarity NPC99700
0.7879 Intermediate Similarity NPC108238
0.7838 Intermediate Similarity NPC250028
0.7838 Intermediate Similarity NPC149299
0.7838 Intermediate Similarity NPC40597
0.7838 Intermediate Similarity NPC256163
0.7812 Intermediate Similarity NPC21374
0.7714 Intermediate Similarity NPC321699
0.7647 Intermediate Similarity NPC57499
0.7632 Intermediate Similarity NPC53541
0.7586 Intermediate Similarity NPC110107
0.7568 Intermediate Similarity NPC223249
0.75 Intermediate Similarity NPC128996
0.7436 Intermediate Similarity NPC236579
0.7436 Intermediate Similarity NPC203531
0.7429 Intermediate Similarity NPC289344
0.7368 Intermediate Similarity NPC165533
0.7297 Intermediate Similarity NPC316546
0.7297 Intermediate Similarity NPC305660
0.7297 Intermediate Similarity NPC54980
0.7297 Intermediate Similarity NPC22903
0.7297 Intermediate Similarity NPC201622
0.7241 Intermediate Similarity NPC23508
0.7241 Intermediate Similarity NPC8187
0.7241 Intermediate Similarity NPC203105
0.7188 Intermediate Similarity NPC234005
0.7188 Intermediate Similarity NPC281943
0.7188 Intermediate Similarity NPC317739
0.7143 Intermediate Similarity NPC140229
0.7105 Intermediate Similarity NPC94368
0.7105 Intermediate Similarity NPC219536
0.7105 Intermediate Similarity NPC31551
0.7097 Intermediate Similarity NPC201132
0.7097 Intermediate Similarity NPC127134
0.7097 Intermediate Similarity NPC211250
0.7073 Intermediate Similarity NPC47363
0.7073 Intermediate Similarity NPC287231
0.7 Intermediate Similarity NPC325102
0.697 Remote Similarity NPC180423
0.697 Remote Similarity NPC174368
0.6923 Remote Similarity NPC12156
0.6923 Remote Similarity NPC28598
0.6923 Remote Similarity NPC161097
0.6905 Remote Similarity NPC105329
0.6905 Remote Similarity NPC308301
0.6905 Remote Similarity NPC63182
0.6905 Remote Similarity NPC172042
0.6905 Remote Similarity NPC52700
0.6905 Remote Similarity NPC145045
0.6857 Remote Similarity NPC147054
0.6857 Remote Similarity NPC217218
0.6765 Remote Similarity NPC5934
0.6765 Remote Similarity NPC265882
0.6765 Remote Similarity NPC302611
0.6744 Remote Similarity NPC249754
0.6744 Remote Similarity NPC326957
0.6667 Remote Similarity NPC159398
0.6667 Remote Similarity NPC273545
0.6667 Remote Similarity NPC312547
0.6667 Remote Similarity NPC88135
0.6585 Remote Similarity NPC176500
0.6579 Remote Similarity NPC158179
0.6579 Remote Similarity NPC206924
0.6571 Remote Similarity NPC281883
0.6562 Remote Similarity NPC149209
0.6552 Remote Similarity NPC61373
0.6512 Remote Similarity NPC30195
0.6512 Remote Similarity NPC282440
0.6512 Remote Similarity NPC12438
0.6486 Remote Similarity NPC156630
0.6486 Remote Similarity NPC317203
0.6471 Remote Similarity NPC248139
0.6452 Remote Similarity NPC8368
0.6444 Remote Similarity NPC26253
0.6444 Remote Similarity NPC250919
0.6444 Remote Similarity NPC163345
0.6429 Remote Similarity NPC317128
0.641 Remote Similarity NPC73245
0.6389 Remote Similarity NPC175342
0.6364 Remote Similarity NPC283626
0.6304 Remote Similarity NPC55678
0.6304 Remote Similarity NPC305182
0.6286 Remote Similarity NPC198126
0.625 Remote Similarity NPC14227
0.625 Remote Similarity NPC279026
0.625 Remote Similarity NPC301696
0.625 Remote Similarity NPC301585
0.625 Remote Similarity NPC225963
0.625 Remote Similarity NPC3531
0.625 Remote Similarity NPC201844
0.625 Remote Similarity NPC261080
0.625 Remote Similarity NPC113928
0.625 Remote Similarity NPC154186
0.625 Remote Similarity NPC474205
0.6222 Remote Similarity NPC68577
0.6222 Remote Similarity NPC106872
0.6216 Remote Similarity NPC127142
0.6216 Remote Similarity NPC7814
0.6207 Remote Similarity NPC37493
0.6176 Remote Similarity NPC55956
0.617 Remote Similarity NPC287811
0.617 Remote Similarity NPC314084
0.6136 Remote Similarity NPC133771
0.6129 Remote Similarity NPC208021
0.6111 Remote Similarity NPC280532
0.6098 Remote Similarity NPC123357
0.6087 Remote Similarity NPC135698
0.6087 Remote Similarity NPC223675
0.6053 Remote Similarity NPC316685
0.6053 Remote Similarity NPC168052
0.6053 Remote Similarity NPC191084
0.6053 Remote Similarity NPC250870
0.6042 Remote Similarity NPC170167
0.6042 Remote Similarity NPC310746
0.6 Remote Similarity NPC104195
0.6 Remote Similarity NPC328497
0.6 Remote Similarity NPC151140
0.6 Remote Similarity NPC122768
0.6 Remote Similarity NPC324004
0.6 Remote Similarity NPC312003
0.6 Remote Similarity NPC232172
0.6 Remote Similarity NPC61066
0.5952 Remote Similarity NPC103286
0.5952 Remote Similarity NPC171736
0.5952 Remote Similarity NPC209970
0.5952 Remote Similarity NPC248763
0.5952 Remote Similarity NPC325452
0.5952 Remote Similarity NPC307783
0.5952 Remote Similarity NPC216630
0.5952 Remote Similarity NPC149184
0.5952 Remote Similarity NPC196924
0.5952 Remote Similarity NPC163746
0.5946 Remote Similarity NPC328710
0.5946 Remote Similarity NPC18224
0.5946 Remote Similarity NPC125575
0.5938 Remote Similarity NPC164646
0.5897 Remote Similarity NPC233231
0.5897 Remote Similarity NPC24967
0.5897 Remote Similarity NPC155263
0.5897 Remote Similarity NPC65353
0.5897 Remote Similarity NPC103612
0.5897 Remote Similarity NPC5505
0.587 Remote Similarity NPC131770
0.587 Remote Similarity NPC200618
0.587 Remote Similarity NPC216130
0.5862 Remote Similarity NPC137050
0.5854 Remote Similarity NPC118968
0.5854 Remote Similarity NPC214610
0.5854 Remote Similarity NPC183424
0.5854 Remote Similarity NPC294085
0.5833 Remote Similarity NPC244452
0.5814 Remote Similarity NPC67462
0.5814 Remote Similarity NPC187922
0.5814 Remote Similarity NPC71317
0.5814 Remote Similarity NPC129972
0.5814 Remote Similarity NPC301528
0.5814 Remote Similarity NPC144829
0.5806 Remote Similarity NPC37479
0.5806 Remote Similarity NPC222945
0.58 Remote Similarity NPC23155
0.58 Remote Similarity NPC53463
0.58 Remote Similarity NPC469937
0.58 Remote Similarity NPC320588
0.5789 Remote Similarity NPC63354
0.5758 Remote Similarity NPC35155
0.575 Remote Similarity NPC109026
0.575 Remote Similarity NPC252843
0.5745 Remote Similarity NPC207815
0.5745 Remote Similarity NPC304162
0.5714 Remote Similarity NPC238135
0.5714 Remote Similarity NPC231957
0.5686 Remote Similarity NPC200845

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC12904 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
0.8182 Intermediate Similarity NPD900 Approved
0.7097 Intermediate Similarity NPD8989 Approved
0.7073 Intermediate Similarity NPD2699 Approved
0.6897 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6897 Remote Similarity NPD8615 Phase 2
0.6765 Remote Similarity NPD8856 Phase 2
0.6591 Remote Similarity NPD5343 Approved
0.6591 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6591 Remote Similarity NPD2266 Phase 2
0.6571 Remote Similarity NPD9636 Phase 2
0.6486 Remote Similarity NPD9447 Approved
0.6471 Remote Similarity NPD62 Approved
0.641 Remote Similarity NPD3206 Approved
0.6364 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6316 Remote Similarity NPD370 Phase 3
0.6286 Remote Similarity NPD8618 Approved
0.6279 Remote Similarity NPD377 Approved
0.6279 Remote Similarity NPD6096 Approved
0.6279 Remote Similarity NPD6097 Approved
0.625 Remote Similarity NPD77 Approved
0.625 Remote Similarity NPD9448 Phase 2
0.625 Remote Similarity NPD633 Phase 3
0.625 Remote Similarity NPD9450 Approved
0.6216 Remote Similarity NPD8857 Approved
0.6154 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6 Remote Similarity NPD1459 Approved
0.6 Remote Similarity NPD1458 Approved
0.6 Remote Similarity NPD8619 Approved
0.6 Remote Similarity NPD8617 Approved
0.5952 Remote Similarity NPD2270 Approved
0.5918 Remote Similarity NPD630 Approved
0.5918 Remote Similarity NPD631 Approved
0.5882 Remote Similarity NPD106 Approved
0.5862 Remote Similarity NPD8200 Phase 2
0.5854 Remote Similarity NPD9655 Approved
0.5833 Remote Similarity NPD6927 Phase 3
0.5814 Remote Similarity NPD387 Clinical (unspecified phase)
0.58 Remote Similarity NPD3728 Approved
0.58 Remote Similarity NPD3730 Approved
0.5758 Remote Similarity NPD8188 Approved
0.5758 Remote Similarity NPD8591 Approved
0.5758 Remote Similarity NPD8592 Approved
0.575 Remote Similarity NPD9131 Discovery
0.5714 Remote Similarity NPD9635 Discontinued
0.5625 Remote Similarity NPD9212 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   10890
ChEMBL   CHEMBL3183048
ZINC  

Physicochemical Properties

Molecular Weight:  158.13
ALogP:  -1.0941
MLogP:  2.23
XLogP:  2.982
# Rotatable Bonds:  9
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  11

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs