Natural Product: NPC286498

Natural Product ID:  NPC286498
Common Name:   Heptylacetate
IUPAC Name:   heptyl acetate
Synonyms:  
Molecular Formula:   C9H18O2
Standard InCHIKey:  ZCZSIDMEHXZRLG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3
Canonical SMILES:  CCCCCCCOC(=O)C
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
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO29562 Mume flos NA NA NA TCMSP*
NPO27288 Citrus maxima Species Rutaceae Eukaryota TM-MC*
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 48978.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4364.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 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 NPC286498 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
0.9688 High Similarity NPC223374
0.9688 High Similarity NPC301398
0.9688 High Similarity NPC86545
0.9688 High Similarity NPC196442
0.9394 High Similarity NPC80641
0.9355 High Similarity NPC40965
0.9118 High Similarity NPC128996
0.9062 High Similarity NPC322892
0.8788 High Similarity NPC154396
0.8611 High Similarity NPC80234
0.8529 High Similarity NPC155872
0.8485 Intermediate Similarity NPC147054
0.8378 Intermediate Similarity NPC256163
0.8378 Intermediate Similarity NPC250028
0.8378 Intermediate Similarity NPC149299
0.8378 Intermediate Similarity NPC40597
0.8333 Intermediate Similarity NPC316546
0.8286 Intermediate Similarity NPC154642
0.8286 Intermediate Similarity NPC80396
0.8182 Intermediate Similarity NPC12904
0.8158 Intermediate Similarity NPC53541
0.8108 Intermediate Similarity NPC223249
0.8065 Intermediate Similarity NPC248233
0.8056 Intermediate Similarity NPC14608
0.7949 Intermediate Similarity NPC236579
0.7949 Intermediate Similarity NPC203531
0.7941 Intermediate Similarity NPC286695
0.7895 Intermediate Similarity NPC165533
0.7838 Intermediate Similarity NPC201622
0.7838 Intermediate Similarity NPC54980
0.7838 Intermediate Similarity NPC22903
0.7838 Intermediate Similarity NPC305660
0.7632 Intermediate Similarity NPC31551
0.7632 Intermediate Similarity NPC219536
0.7632 Intermediate Similarity NPC81263
0.7561 Intermediate Similarity NPC47363
0.7561 Intermediate Similarity NPC287231
0.7436 Intermediate Similarity NPC12156
0.7436 Intermediate Similarity NPC161097
0.7436 Intermediate Similarity NPC28598
0.7419 Intermediate Similarity NPC3693
0.7381 Intermediate Similarity NPC145045
0.7381 Intermediate Similarity NPC52700
0.7381 Intermediate Similarity NPC105329
0.7381 Intermediate Similarity NPC63182
0.7273 Intermediate Similarity NPC159398
0.7222 Intermediate Similarity NPC57499
0.7209 Intermediate Similarity NPC249754
0.7209 Intermediate Similarity NPC326957
0.7188 Intermediate Similarity NPC166804
0.7143 Intermediate Similarity NPC273545
0.7097 Intermediate Similarity NPC110107
0.7073 Intermediate Similarity NPC176500
0.7059 Intermediate Similarity NPC127696
0.7045 Intermediate Similarity NPC68577
0.7027 Intermediate Similarity NPC289344
0.7027 Intermediate Similarity NPC156630
0.6977 Remote Similarity NPC308301
0.6977 Remote Similarity NPC30195
0.6977 Remote Similarity NPC12438
0.6977 Remote Similarity NPC282440
0.697 Remote Similarity NPC143211
0.6944 Remote Similarity NPC41007
0.6944 Remote Similarity NPC178643
0.6944 Remote Similarity NPC168714
0.6944 Remote Similarity NPC35371
0.6905 Remote Similarity NPC317128
0.6889 Remote Similarity NPC207815
0.6889 Remote Similarity NPC223675
0.6889 Remote Similarity NPC250919
0.6889 Remote Similarity NPC26253
0.6875 Remote Similarity NPC41485
0.6875 Remote Similarity NPC32280
0.6774 Remote Similarity NPC23508
0.6765 Remote Similarity NPC281943
0.6765 Remote Similarity NPC317739
0.6757 Remote Similarity NPC140229
0.675 Remote Similarity NPC225963
0.675 Remote Similarity NPC301585
0.675 Remote Similarity NPC474205
0.675 Remote Similarity NPC113928
0.675 Remote Similarity NPC201844
0.675 Remote Similarity NPC94368
0.675 Remote Similarity NPC261080
0.675 Remote Similarity NPC279026
0.675 Remote Similarity NPC301696
0.675 Remote Similarity NPC154186
0.675 Remote Similarity NPC14227
0.6744 Remote Similarity NPC312547
0.6739 Remote Similarity NPC142103
0.6739 Remote Similarity NPC55678
0.6739 Remote Similarity NPC305182
0.6667 Remote Similarity NPC272426
0.6667 Remote Similarity NPC106872
0.6667 Remote Similarity NPC201132
0.6667 Remote Similarity NPC127134
0.6596 Remote Similarity NPC291724
0.6596 Remote Similarity NPC274261
0.6596 Remote Similarity NPC314084
0.6596 Remote Similarity NPC287811
0.6591 Remote Similarity NPC172042
0.65 Remote Similarity NPC197039
0.6486 Remote Similarity NPC108238
0.6486 Remote Similarity NPC99700
0.6458 Remote Similarity NPC310746
0.6444 Remote Similarity NPC328497
0.6444 Remote Similarity NPC324004
0.6429 Remote Similarity NPC307783
0.6429 Remote Similarity NPC149184
0.6429 Remote Similarity NPC209970
0.6429 Remote Similarity NPC196924
0.6429 Remote Similarity NPC216630
0.6429 Remote Similarity NPC171736
0.641 Remote Similarity NPC321699
0.641 Remote Similarity NPC155263
0.6389 Remote Similarity NPC185041
0.6389 Remote Similarity NPC225783
0.6389 Remote Similarity NPC24506
0.6389 Remote Similarity NPC236797
0.6389 Remote Similarity NPC21374
0.6389 Remote Similarity NPC147096
0.6389 Remote Similarity NPC163556
0.6389 Remote Similarity NPC112242
0.6364 Remote Similarity NPC28246
0.6341 Remote Similarity NPC214610
0.6341 Remote Similarity NPC183424
0.6341 Remote Similarity NPC294085
0.6341 Remote Similarity NPC118968
0.6316 Remote Similarity NPC474089
0.6316 Remote Similarity NPC139569
0.6316 Remote Similarity NPC474120
0.6304 Remote Similarity NPC131770
0.6304 Remote Similarity NPC216130
0.6304 Remote Similarity NPC200618
0.6286 Remote Similarity NPC88135
0.6286 Remote Similarity NPC279895
0.6279 Remote Similarity NPC144829
0.6279 Remote Similarity NPC325102
0.6279 Remote Similarity NPC67462
0.625 Remote Similarity NPC74352
0.625 Remote Similarity NPC8187
0.625 Remote Similarity NPC203105
0.6216 Remote Similarity NPC126915
0.6216 Remote Similarity NPC281883
0.62 Remote Similarity NPC320588
0.62 Remote Similarity NPC53463
0.62 Remote Similarity NPC469937
0.62 Remote Similarity NPC23155
0.62 Remote Similarity NPC289979
0.619 Remote Similarity NPC152008
0.6176 Remote Similarity NPC211250
0.617 Remote Similarity NPC304162
0.617 Remote Similarity NPC163345
0.6154 Remote Similarity NPC317203
0.6136 Remote Similarity NPC74845
0.6136 Remote Similarity NPC19305
0.6136 Remote Similarity NPC255837
0.6129 Remote Similarity NPC61373
0.6098 Remote Similarity NPC268826
0.6098 Remote Similarity NPC73245
0.6078 Remote Similarity NPC200845
0.6078 Remote Similarity NPC10316
0.6078 Remote Similarity NPC223677
0.6078 Remote Similarity NPC28779
0.6078 Remote Similarity NPC128061
0.6061 Remote Similarity NPC8368
0.6053 Remote Similarity NPC72324
0.6053 Remote Similarity NPC152759
0.6053 Remote Similarity NPC12231
0.6053 Remote Similarity NPC139131
0.6053 Remote Similarity NPC319034
0.6053 Remote Similarity NPC175342
0.6053 Remote Similarity NPC66124
0.6053 Remote Similarity NPC1748
0.6053 Remote Similarity NPC291158
0.6053 Remote Similarity NPC272998
0.6053 Remote Similarity NPC185538
0.6053 Remote Similarity NPC193062
0.6053 Remote Similarity NPC181516
0.6053 Remote Similarity NPC205141
0.6047 Remote Similarity NPC103286
0.6047 Remote Similarity NPC163746
0.6047 Remote Similarity NPC325452
0.6047 Remote Similarity NPC248763
0.6042 Remote Similarity NPC289388
0.6042 Remote Similarity NPC90904
0.6 Remote Similarity NPC8219
0.6 Remote Similarity NPC71761
0.6 Remote Similarity NPC134782
0.6 Remote Similarity NPC474914
0.6 Remote Similarity NPC474392
0.6 Remote Similarity NPC55023
0.5952 Remote Similarity NPC3531
0.5946 Remote Similarity NPC5934
0.5946 Remote Similarity NPC265882
0.5918 Remote Similarity NPC244452
0.5909 Remote Similarity NPC129972
0.5909 Remote Similarity NPC301528
0.5909 Remote Similarity NPC71317
0.587 Remote Similarity NPC314679

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC286498 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
0.7561 Intermediate Similarity NPD2699 Approved
0.7045 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.6923 Remote Similarity NPD3206 Approved
0.6842 Remote Similarity NPD370 Phase 3
0.6757 Remote Similarity NPD900 Approved
0.675 Remote Similarity NPD633 Phase 3
0.675 Remote Similarity NPD9448 Phase 2
0.6667 Remote Similarity NPD1461 Approved
0.6667 Remote Similarity NPD907 Approved
0.6667 Remote Similarity NPD8989 Approved
0.6667 Remote Similarity NPD908 Approved
0.6429 Remote Similarity NPD2270 Approved
0.6341 Remote Similarity NPD9655 Approved
0.6304 Remote Similarity NPD2266 Phase 2
0.6279 Remote Similarity NPD387 Clinical (unspecified phase)
0.625 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6216 Remote Similarity NPD9636 Phase 2
0.62 Remote Similarity NPD3730 Approved
0.62 Remote Similarity NPD3728 Approved
0.619 Remote Similarity NPD7536 Approved
0.6154 Remote Similarity NPD9447 Approved
0.6053 Remote Similarity NPD5383 Approved
0.6053 Remote Similarity NPD2272 Approved
0.6 Remote Similarity NPD3199 Clinical (unspecified phase)
0.5952 Remote Similarity NPD77 Approved
0.5952 Remote Similarity NPD9450 Approved
0.5946 Remote Similarity NPD8856 Phase 2
0.5918 Remote Similarity NPD1400 Approved
0.5918 Remote Similarity NPD1399 Approved
0.587 Remote Similarity NPD634 Phase 3
0.5686 Remote Similarity NPD631 Approved
0.5686 Remote Similarity NPD630 Approved
0.5625 Remote Similarity NPD5343 Approved

Structure

External Identifiers

PubChem CID   8159
ChEMBL   CHEMBL2228455
ZINC  

Physicochemical Properties

Molecular Weight:  158.13
ALogP:  -1.4583
MLogP:  2.23
XLogP:  3.298
# 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  
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