Natural Product: NPC80234

Natural Product ID:  NPC80234
Common Name:   Ethyl Heptanoate
IUPAC Name:   ethyl heptanoate
Synonyms:  
Molecular Formula:   C9H18O2
Standard InCHIKey:  TVQGDYNRXLTQAP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
Canonical SMILES:  CCCCCCC(=O)OCC
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]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO29545 Capsici fructus NA NA NA TCMSP*
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota TM-MC*
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 43641.2 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12197.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12299.8 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 NPC80234 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
0.973 High Similarity NPC250028
0.973 High Similarity NPC256163
0.973 High Similarity NPC40597
0.973 High Similarity NPC149299
0.9474 High Similarity NPC53541
0.9459 High Similarity NPC223249
0.9231 High Similarity NPC203531
0.9231 High Similarity NPC236579
0.9211 High Similarity NPC165533
0.9189 High Similarity NPC305660
0.9189 High Similarity NPC54980
0.9189 High Similarity NPC22903
0.9189 High Similarity NPC201622
0.9167 High Similarity NPC80396
0.9167 High Similarity NPC80641
0.9167 High Similarity NPC154642
0.8947 High Similarity NPC219536
0.8947 High Similarity NPC31551
0.878 High Similarity NPC47363
0.878 High Similarity NPC287231
0.8718 High Similarity NPC161097
0.8718 High Similarity NPC12156
0.8718 High Similarity NPC28598
0.8611 High Similarity NPC154396
0.8611 High Similarity NPC286498
0.8571 High Similarity NPC145045
0.8571 High Similarity NPC105329
0.8571 High Similarity NPC63182
0.8571 High Similarity NPC52700
0.8462 Intermediate Similarity NPC81263
0.8378 Intermediate Similarity NPC86545
0.8378 Intermediate Similarity NPC156630
0.8378 Intermediate Similarity NPC196442
0.8378 Intermediate Similarity NPC223374
0.8378 Intermediate Similarity NPC301398
0.8372 Intermediate Similarity NPC326957
0.8333 Intermediate Similarity NPC322892
0.8333 Intermediate Similarity NPC286695
0.8333 Intermediate Similarity NPC273545
0.8293 Intermediate Similarity NPC176500
0.814 Intermediate Similarity NPC30195
0.814 Intermediate Similarity NPC12438
0.8108 Intermediate Similarity NPC57499
0.8095 Intermediate Similarity NPC317128
0.8056 Intermediate Similarity NPC40965
0.8056 Intermediate Similarity NPC12904
0.8 Intermediate Similarity NPC301585
0.8 Intermediate Similarity NPC250919
0.8 Intermediate Similarity NPC301696
0.8 Intermediate Similarity NPC26253
0.8 Intermediate Similarity NPC201844
0.8 Intermediate Similarity NPC113928
0.8 Intermediate Similarity NPC14227
0.8 Intermediate Similarity NPC261080
0.8 Intermediate Similarity NPC279026
0.8 Intermediate Similarity NPC154186
0.7955 Intermediate Similarity NPC249754
0.7949 Intermediate Similarity NPC14608
0.7949 Intermediate Similarity NPC128996
0.7895 Intermediate Similarity NPC155872
0.7895 Intermediate Similarity NPC289344
0.7826 Intermediate Similarity NPC305182
0.7826 Intermediate Similarity NPC55678
0.7778 Intermediate Similarity NPC106872
0.7727 Intermediate Similarity NPC282440
0.7727 Intermediate Similarity NPC308301
0.7692 Intermediate Similarity NPC155263
0.766 Intermediate Similarity NPC314084
0.766 Intermediate Similarity NPC287811
0.7619 Intermediate Similarity NPC307783
0.7619 Intermediate Similarity NPC171736
0.7619 Intermediate Similarity NPC196924
0.7619 Intermediate Similarity NPC149184
0.7619 Intermediate Similarity NPC209970
0.7619 Intermediate Similarity NPC216630
0.7561 Intermediate Similarity NPC118968
0.7561 Intermediate Similarity NPC183424
0.7561 Intermediate Similarity NPC294085
0.7561 Intermediate Similarity NPC94368
0.7561 Intermediate Similarity NPC214610
0.7556 Intermediate Similarity NPC324004
0.7556 Intermediate Similarity NPC328497
0.75 Intermediate Similarity NPC310746
0.7442 Intermediate Similarity NPC67462
0.7391 Intermediate Similarity NPC131770
0.7391 Intermediate Similarity NPC216130
0.7391 Intermediate Similarity NPC200618
0.7368 Intermediate Similarity NPC147054
0.7333 Intermediate Similarity NPC172042
0.7317 Intermediate Similarity NPC268826
0.7317 Intermediate Similarity NPC316546
0.7273 Intermediate Similarity NPC255837
0.7273 Intermediate Similarity NPC74845
0.7273 Intermediate Similarity NPC19305
0.725 Intermediate Similarity NPC134782
0.7234 Intermediate Similarity NPC304162
0.72 Intermediate Similarity NPC469937
0.72 Intermediate Similarity NPC320588
0.72 Intermediate Similarity NPC23155
0.72 Intermediate Similarity NPC53463
0.7111 Intermediate Similarity NPC8219
0.7111 Intermediate Similarity NPC55023
0.7083 Intermediate Similarity NPC90904
0.7059 Intermediate Similarity NPC223677
0.7059 Intermediate Similarity NPC128061
0.7059 Intermediate Similarity NPC28779
0.7059 Intermediate Similarity NPC10316
0.7059 Intermediate Similarity NPC200845
0.7 Intermediate Similarity NPC317203
0.7 Intermediate Similarity NPC71761
0.6957 Remote Similarity NPC314679
0.6944 Remote Similarity NPC143211
0.6944 Remote Similarity NPC248233
0.6923 Remote Similarity NPC99700
0.6923 Remote Similarity NPC175342
0.6923 Remote Similarity NPC168714
0.6923 Remote Similarity NPC178643
0.6923 Remote Similarity NPC35371
0.6923 Remote Similarity NPC41007
0.6905 Remote Similarity NPC73245
0.6889 Remote Similarity NPC76051
0.6875 Remote Similarity NPC163345
0.6829 Remote Similarity NPC321699
0.6818 Remote Similarity NPC103286
0.6818 Remote Similarity NPC248763
0.6818 Remote Similarity NPC325452
0.6818 Remote Similarity NPC163746
0.6809 Remote Similarity NPC21844
0.68 Remote Similarity NPC161366
0.6739 Remote Similarity NPC469781
0.6667 Remote Similarity NPC13105
0.6667 Remote Similarity NPC289686
0.6667 Remote Similarity NPC477878
0.6667 Remote Similarity NPC49151
0.6667 Remote Similarity NPC39633
0.6667 Remote Similarity NPC309606
0.6667 Remote Similarity NPC261991
0.6667 Remote Similarity NPC301528
0.6667 Remote Similarity NPC68577
0.6667 Remote Similarity NPC324793
0.6667 Remote Similarity NPC129972
0.6667 Remote Similarity NPC139545
0.6667 Remote Similarity NPC254713
0.6667 Remote Similarity NPC71317
0.6667 Remote Similarity NPC262505
0.6667 Remote Similarity NPC166804
0.6667 Remote Similarity NPC179831
0.66 Remote Similarity NPC100096
0.6579 Remote Similarity NPC127696
0.6545 Remote Similarity NPC470363
0.6545 Remote Similarity NPC17935
0.6538 Remote Similarity NPC319589
0.6531 Remote Similarity NPC223675
0.65 Remote Similarity NPC328710
0.65 Remote Similarity NPC18224
0.65 Remote Similarity NPC108238
0.6429 Remote Similarity NPC229252
0.6429 Remote Similarity NPC143857
0.6429 Remote Similarity NPC301919
0.6429 Remote Similarity NPC45097
0.6415 Remote Similarity NPC228473
0.641 Remote Similarity NPC168982
0.641 Remote Similarity NPC21374
0.64 Remote Similarity NPC224227
0.6389 Remote Similarity NPC28246
0.6389 Remote Similarity NPC32280
0.6389 Remote Similarity NPC3693
0.6389 Remote Similarity NPC41485
0.6383 Remote Similarity NPC312547
0.6364 Remote Similarity NPC3531
0.6341 Remote Similarity NPC49615
0.6327 Remote Similarity NPC180534
0.6316 Remote Similarity NPC306750
0.6316 Remote Similarity NPC159398
0.6316 Remote Similarity NPC32279
0.6279 Remote Similarity NPC252843
0.6279 Remote Similarity NPC158179
0.6279 Remote Similarity NPC109026
0.6275 Remote Similarity NPC470410
0.6275 Remote Similarity NPC470412
0.6275 Remote Similarity NPC262968
0.625 Remote Similarity NPC226602
0.625 Remote Similarity NPC166287
0.625 Remote Similarity NPC472020
0.625 Remote Similarity NPC472019
0.6207 Remote Similarity NPC325773
0.6207 Remote Similarity NPC235788
0.6207 Remote Similarity NPC54925
0.62 Remote Similarity NPC207815
0.6154 Remote Similarity NPC29561
0.6154 Remote Similarity NPC174368
0.6154 Remote Similarity NPC42403
0.6154 Remote Similarity NPC79887
0.6154 Remote Similarity NPC196434
0.6154 Remote Similarity NPC221192
0.6154 Remote Similarity NPC4962
0.6154 Remote Similarity NPC153439
0.6154 Remote Similarity NPC222997
0.6154 Remote Similarity NPC281245
0.614 Remote Similarity NPC472021

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC80234 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
0.878 High Similarity NPD2699 Approved
0.8205 Intermediate Similarity NPD3206 Approved
0.8182 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD9448 Phase 2
0.8 Intermediate Similarity NPD633 Phase 3
0.7619 Intermediate Similarity NPD2270 Approved
0.7561 Intermediate Similarity NPD9655 Approved
0.7442 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD3728 Approved
0.72 Intermediate Similarity NPD3730 Approved
0.7111 Intermediate Similarity NPD3199 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD9449 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD2266 Phase 2
0.6957 Remote Similarity NPD634 Phase 3
0.675 Remote Similarity NPD900 Approved
0.6585 Remote Similarity NPD9447 Approved
0.6538 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6364 Remote Similarity NPD9450 Approved
0.6364 Remote Similarity NPD77 Approved
0.6327 Remote Similarity NPD622 Approved
0.6275 Remote Similarity NPD28 Approved
0.6275 Remote Similarity NPD29 Approved
0.625 Remote Similarity NPD9430 Approved
0.625 Remote Similarity NPD9431 Approved
0.6154 Remote Similarity NPD3186 Phase 1
0.6047 Remote Similarity NPD370 Phase 3
0.6038 Remote Similarity NPD3172 Approved
0.6038 Remote Similarity NPD631 Approved
0.6038 Remote Similarity NPD630 Approved
0.6 Remote Similarity NPD5343 Approved
0.5965 Remote Similarity NPD3198 Approved
0.5962 Remote Similarity NPD9638 Phase 2
0.5926 Remote Similarity NPD3196 Approved
0.5926 Remote Similarity NPD3194 Approved
0.5926 Remote Similarity NPD615 Clinical (unspecified phase)
0.5926 Remote Similarity NPD4266 Approved
0.5926 Remote Similarity NPD3195 Phase 2
0.5918 Remote Similarity NPD3174 Discontinued
0.5854 Remote Similarity NPD908 Approved
0.5854 Remote Similarity NPD1461 Approved
0.5854 Remote Similarity NPD907 Approved
0.5789 Remote Similarity NPD8989 Approved
0.5778 Remote Similarity NPD9513 Phase 1
0.575 Remote Similarity NPD62 Approved
0.5714 Remote Similarity NPD8278 Approved
0.5625 Remote Similarity NPD3726 Approved
0.5625 Remote Similarity NPD8277 Approved
0.5625 Remote Similarity NPD3725 Approved
0.5614 Remote Similarity NPD4279 Approved
0.561 Remote Similarity NPD8856 Phase 2

Structure

External Identifiers

PubChem CID   7797
ChEMBL   CHEMBL3184220
ZINC  

Physicochemical Properties

Molecular Weight:  158.13
ALogP:  -0.8043
MLogP:  2.23
XLogP:  3.193
# Rotatable Bonds:  9
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  11

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs