Natural Product: NPC201132

Natural Product ID:  NPC201132
Common Name:   Acetic Acid Isobutyl Ester
IUPAC Name:   2-methylpropyl acetate
Synonyms:   Acetic Acid Isobutyl Ester
Molecular Formula:   C6H12O2
Standard InCHIKey:  GJRQTCIYDGXPES-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
Canonical SMILES:  CC(COC(=O)C)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
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 67057.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53719.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 42671.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33608.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60274.7 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 NPC201132 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
0.9231 High Similarity NPC317739
0.9231 High Similarity NPC281943
0.9167 High Similarity NPC110107
0.8889 High Similarity NPC127696
0.88 High Similarity NPC41485
0.88 High Similarity NPC3693
0.88 High Similarity NPC32280
0.875 High Similarity NPC23508
0.8571 High Similarity NPC21374
0.8462 Intermediate Similarity NPC166804
0.8462 Intermediate Similarity NPC211250
0.8462 Intermediate Similarity NPC127134
0.8148 Intermediate Similarity NPC248233
0.8148 Intermediate Similarity NPC143211
0.8 Intermediate Similarity NPC203105
0.8 Intermediate Similarity NPC41007
0.8 Intermediate Similarity NPC35371
0.8 Intermediate Similarity NPC178643
0.8 Intermediate Similarity NPC168714
0.8 Intermediate Similarity NPC8187
0.7857 Intermediate Similarity NPC88135
0.75 Intermediate Similarity NPC155872
0.75 Intermediate Similarity NPC37493
0.7407 Intermediate Similarity NPC28246
0.7333 Intermediate Similarity NPC265882
0.7333 Intermediate Similarity NPC5934
0.7308 Intermediate Similarity NPC208021
0.7143 Intermediate Similarity NPC230726
0.7097 Intermediate Similarity NPC281883
0.7097 Intermediate Similarity NPC40965
0.7097 Intermediate Similarity NPC12904
0.7083 Intermediate Similarity NPC137050
0.7059 Intermediate Similarity NPC14608
0.7037 Intermediate Similarity NPC8368
0.7 Intermediate Similarity NPC312003
0.7 Intermediate Similarity NPC232172
0.6875 Remote Similarity NPC322892
0.6875 Remote Similarity NPC286695
0.6875 Remote Similarity NPC108238
0.6857 Remote Similarity NPC316546
0.6786 Remote Similarity NPC35155
0.6667 Remote Similarity NPC63354
0.6667 Remote Similarity NPC286498
0.6667 Remote Similarity NPC55956
0.6667 Remote Similarity NPC133819
0.6667 Remote Similarity NPC140229
0.6667 Remote Similarity NPC154396
0.6667 Remote Similarity NPC81263
0.6667 Remote Similarity NPC234005
0.6667 Remote Similarity NPC231957
0.6667 Remote Similarity NPC2419
0.6552 Remote Similarity NPC314668
0.6538 Remote Similarity NPC260610
0.6471 Remote Similarity NPC301398
0.6471 Remote Similarity NPC223374
0.6471 Remote Similarity NPC316685
0.6471 Remote Similarity NPC86545
0.6471 Remote Similarity NPC196442
0.6452 Remote Similarity NPC61066
0.6452 Remote Similarity NPC151140
0.6452 Remote Similarity NPC122768
0.6452 Remote Similarity NPC104195
0.6452 Remote Similarity NPC180423
0.6364 Remote Similarity NPC217218
0.6364 Remote Similarity NPC99700
0.6286 Remote Similarity NPC80641
0.6286 Remote Similarity NPC24967
0.6286 Remote Similarity NPC154642
0.6286 Remote Similarity NPC65353
0.6286 Remote Similarity NPC80396
0.6286 Remote Similarity NPC321699
0.6286 Remote Similarity NPC103612
0.625 Remote Similarity NPC302611
0.6207 Remote Similarity NPC289974
0.6207 Remote Similarity NPC304927
0.6154 Remote Similarity NPC43196
0.6154 Remote Similarity NPC187922
0.6154 Remote Similarity NPC325102
0.6154 Remote Similarity NPC173862
0.6129 Remote Similarity NPC159398
0.6111 Remote Similarity NPC128996
0.6061 Remote Similarity NPC280532
0.6 Remote Similarity NPC289344
0.6 Remote Similarity NPC149209
0.6 Remote Similarity NPC325165
0.5946 Remote Similarity NPC226511
0.5926 Remote Similarity NPC61373
0.5897 Remote Similarity NPC159773
0.5862 Remote Similarity NPC84750
0.5862 Remote Similarity NPC184593
0.5862 Remote Similarity NPC87529
0.5833 Remote Similarity NPC1591
0.5806 Remote Similarity NPC283626
0.5789 Remote Similarity NPC225963
0.5789 Remote Similarity NPC80234
0.5789 Remote Similarity NPC222792
0.5789 Remote Similarity NPC94368
0.5789 Remote Similarity NPC474205
0.5789 Remote Similarity NPC316217
0.5769 Remote Similarity NPC328688
0.5769 Remote Similarity NPC68873
0.5769 Remote Similarity NPC283245
0.5758 Remote Similarity NPC241404
0.5758 Remote Similarity NPC198126
0.5714 Remote Similarity NPC181153
0.5714 Remote Similarity NPC57499
0.5714 Remote Similarity NPC88839
0.5714 Remote Similarity NPC308301
0.5714 Remote Similarity NPC282440
0.5714 Remote Similarity NPC308490
0.5714 Remote Similarity NPC307027
0.5714 Remote Similarity NPC37479
0.5714 Remote Similarity NPC83723
0.5667 Remote Similarity NPC304786
0.5641 Remote Similarity NPC149299
0.5641 Remote Similarity NPC281043
0.5641 Remote Similarity NPC40597
0.5641 Remote Similarity NPC123357
0.5641 Remote Similarity NPC256163
0.5641 Remote Similarity NPC250028
0.5625 Remote Similarity NPC287782
0.5625 Remote Similarity NPC316272

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC201132 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
0.8462 Intermediate Similarity NPD8989 Approved
0.7333 Intermediate Similarity NPD8856 Phase 2
0.7097 Intermediate Similarity NPD9636 Phase 2
0.7 Intermediate Similarity NPD9191 Approved
0.6667 Remote Similarity NPD900 Approved
0.64 Remote Similarity NPD8200 Phase 2
0.6333 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6296 Remote Similarity NPD8615 Phase 2
0.625 Remote Similarity NPD8547 Phase 2
0.6207 Remote Similarity NPD8188 Approved
0.6111 Remote Similarity NPD9131 Discovery
0.6 Remote Similarity NPD9136 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9235 Approved
0.5833 Remote Similarity NPD48 Approved
0.5833 Remote Similarity NPD7362 Approved
0.5833 Remote Similarity NPD7363 Approved
0.5833 Remote Similarity NPD105 Approved
0.5833 Remote Similarity NPD9236 Approved
0.5833 Remote Similarity NPD47 Approved
0.5833 Remote Similarity NPD7365 Approved
0.5833 Remote Similarity NPD49 Approved
0.5833 Remote Similarity NPD50 Approved
0.5769 Remote Similarity NPD7364 Approved
0.5758 Remote Similarity NPD8618 Approved
0.5714 Remote Similarity NPD8201 Phase 2

Structure

External Identifiers

PubChem CID   8038
ChEMBL   CHEMBL46999
ZINC  

Physicochemical Properties

Molecular Weight:  116.08
ALogP:  0.5033
MLogP:  1.9
XLogP:  1.319
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  8

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs