Natural Product: NPC170167

Natural Product ID:  NPC170167
Common Name:   3,7-Dimethyloct-6-Enyl Butanoate
IUPAC Name:   3,7-dimethyloct-6-enyl butanoate
Synonyms:  
Molecular Formula:   C14H26O2
Standard InCHIKey:  XQPZQXTWYZAXAK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Canonical SMILES:  CCCC(=O)OCCC(CCC=C(C)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
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TM-MC*
NPO10082 Citrus unshiu Species Rutaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61644.8 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 NPC170167 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
0.9792 High Similarity NPC244452
0.9583 High Similarity NPC289388
0.92 High Similarity NPC216407
0.86 High Similarity NPC234597
0.8519 High Similarity NPC252860
0.8077 Intermediate Similarity NPC142103
0.8036 Intermediate Similarity NPC165808
0.7885 Intermediate Similarity NPC135698
0.7885 Intermediate Similarity NPC163345
0.7857 Intermediate Similarity NPC141699
0.7833 Intermediate Similarity NPC34883
0.7778 Intermediate Similarity NPC151919
0.7627 Intermediate Similarity NPC19241
0.7593 Intermediate Similarity NPC148056
0.7593 Intermediate Similarity NPC48162
0.7547 Intermediate Similarity NPC207815
0.7544 Intermediate Similarity NPC96663
0.75 Intermediate Similarity NPC144511
0.75 Intermediate Similarity NPC296522
0.75 Intermediate Similarity NPC276009
0.75 Intermediate Similarity NPC195246
0.75 Intermediate Similarity NPC22098
0.7407 Intermediate Similarity NPC27264
0.74 Intermediate Similarity NPC187922
0.7385 Intermediate Similarity NPC472955
0.7385 Intermediate Similarity NPC475310
0.7377 Intermediate Similarity NPC474658
0.7368 Intermediate Similarity NPC67367
0.7368 Intermediate Similarity NPC223677
0.7368 Intermediate Similarity NPC200845
0.7368 Intermediate Similarity NPC10316
0.7368 Intermediate Similarity NPC477984
0.7368 Intermediate Similarity NPC28779
0.7368 Intermediate Similarity NPC128061
0.7368 Intermediate Similarity NPC46151
0.7321 Intermediate Similarity NPC71761
0.7308 Intermediate Similarity NPC210560
0.7308 Intermediate Similarity NPC165651
0.7308 Intermediate Similarity NPC47946
0.7308 Intermediate Similarity NPC26600
0.7308 Intermediate Similarity NPC24824
0.7273 Intermediate Similarity NPC129665
0.7273 Intermediate Similarity NPC163003
0.7258 Intermediate Similarity NPC469723
0.7255 Intermediate Similarity NPC106819
0.7231 Intermediate Similarity NPC199557
0.7222 Intermediate Similarity NPC15912
0.7193 Intermediate Similarity NPC137538
0.7188 Intermediate Similarity NPC472266
0.7188 Intermediate Similarity NPC194871
0.717 Intermediate Similarity NPC197467
0.7164 Intermediate Similarity NPC58956
0.7164 Intermediate Similarity NPC470237
0.7164 Intermediate Similarity NPC269206
0.7164 Intermediate Similarity NPC295633
0.7164 Intermediate Similarity NPC135703
0.7143 Intermediate Similarity NPC470688
0.7121 Intermediate Similarity NPC472017
0.7097 Intermediate Similarity NPC155849
0.7097 Intermediate Similarity NPC217940
0.7091 Intermediate Similarity NPC236338
0.7083 Intermediate Similarity NPC14608
0.7077 Intermediate Similarity NPC470256
0.7077 Intermediate Similarity NPC276290
0.7069 Intermediate Similarity NPC52264
0.7059 Intermediate Similarity NPC474758
0.7059 Intermediate Similarity NPC474551
0.7059 Intermediate Similarity NPC140287
0.7059 Intermediate Similarity NPC117746
0.7059 Intermediate Similarity NPC472966
0.7059 Intermediate Similarity NPC476355
0.7059 Intermediate Similarity NPC294434
0.7059 Intermediate Similarity NPC15499
0.7059 Intermediate Similarity NPC259599
0.7031 Intermediate Similarity NPC154728
0.7031 Intermediate Similarity NPC126899
0.7031 Intermediate Similarity NPC477982
0.7031 Intermediate Similarity NPC304665
0.7018 Intermediate Similarity NPC309606
0.7018 Intermediate Similarity NPC139545
0.7018 Intermediate Similarity NPC39633
0.7 Intermediate Similarity NPC123357
0.7 Intermediate Similarity NPC329819
0.7 Intermediate Similarity NPC240206
0.6984 Remote Similarity NPC234767
0.697 Remote Similarity NPC473603
0.697 Remote Similarity NPC22301
0.697 Remote Similarity NPC269841
0.697 Remote Similarity NPC265574
0.697 Remote Similarity NPC476059
0.697 Remote Similarity NPC101622
0.697 Remote Similarity NPC107130
0.697 Remote Similarity NPC329656
0.6957 Remote Similarity NPC155587
0.6957 Remote Similarity NPC475861
0.6957 Remote Similarity NPC138408
0.6957 Remote Similarity NPC329852
0.6957 Remote Similarity NPC324762
0.6957 Remote Similarity NPC226669
0.6957 Remote Similarity NPC193351
0.6949 Remote Similarity NPC473936
0.6949 Remote Similarity NPC327388
0.6939 Remote Similarity NPC316546
0.6923 Remote Similarity NPC472875
0.6912 Remote Similarity NPC238425
0.6912 Remote Similarity NPC472018
0.6912 Remote Similarity NPC474543
0.6909 Remote Similarity NPC5413
0.6909 Remote Similarity NPC149821
0.6875 Remote Similarity NPC220766
0.6866 Remote Similarity NPC4299
0.6866 Remote Similarity NPC318766
0.6866 Remote Similarity NPC469660
0.6866 Remote Similarity NPC69462
0.6866 Remote Similarity NPC67183
0.6857 Remote Similarity NPC110461
0.6857 Remote Similarity NPC471726
0.6857 Remote Similarity NPC123360
0.6857 Remote Similarity NPC235906
0.6857 Remote Similarity NPC12740
0.6857 Remote Similarity NPC472967
0.6857 Remote Similarity NPC61863
0.6857 Remote Similarity NPC472959
0.6857 Remote Similarity NPC474527
0.6857 Remote Similarity NPC266159
0.6852 Remote Similarity NPC8610
0.6852 Remote Similarity NPC262558
0.6833 Remote Similarity NPC323597
0.6833 Remote Similarity NPC211752
0.6833 Remote Similarity NPC323498
0.6825 Remote Similarity NPC322457
0.6818 Remote Similarity NPC209327
0.6818 Remote Similarity NPC273508
0.6812 Remote Similarity NPC160540
0.6792 Remote Similarity NPC312547
0.6786 Remote Similarity NPC224227
0.678 Remote Similarity NPC223604
0.678 Remote Similarity NPC228473
0.6774 Remote Similarity NPC229252
0.6774 Remote Similarity NPC143857
0.6774 Remote Similarity NPC79756
0.6769 Remote Similarity NPC191233
0.6769 Remote Similarity NPC248125
0.6769 Remote Similarity NPC315115
0.6765 Remote Similarity NPC257618
0.6765 Remote Similarity NPC126061
0.6765 Remote Similarity NPC477087
0.6765 Remote Similarity NPC477086
0.6765 Remote Similarity NPC477084
0.6765 Remote Similarity NPC472254
0.6761 Remote Similarity NPC65603
0.6761 Remote Similarity NPC141789
0.6761 Remote Similarity NPC195785
0.6761 Remote Similarity NPC7563
0.6761 Remote Similarity NPC97516
0.6761 Remote Similarity NPC187568
0.6761 Remote Similarity NPC171204
0.6761 Remote Similarity NPC57744
0.6761 Remote Similarity NPC320630
0.6761 Remote Similarity NPC470240
0.6761 Remote Similarity NPC474760
0.6761 Remote Similarity NPC41780
0.6761 Remote Similarity NPC15975
0.6761 Remote Similarity NPC476028
0.6761 Remote Similarity NPC476794
0.6761 Remote Similarity NPC116177
0.6761 Remote Similarity NPC107668
0.6727 Remote Similarity NPC216130
0.6727 Remote Similarity NPC207292
0.6727 Remote Similarity NPC91495
0.6719 Remote Similarity NPC329698
0.6716 Remote Similarity NPC477449
0.6716 Remote Similarity NPC477448
0.6716 Remote Similarity NPC261398
0.6716 Remote Similarity NPC476591
0.6716 Remote Similarity NPC232812
0.6716 Remote Similarity NPC88877
0.6714 Remote Similarity NPC255060
0.6714 Remote Similarity NPC228978
0.6667 Remote Similarity NPC196653
0.6667 Remote Similarity NPC473357
0.6667 Remote Similarity NPC172042
0.6667 Remote Similarity NPC262968
0.6667 Remote Similarity NPC28205
0.6667 Remote Similarity NPC253749
0.6667 Remote Similarity NPC4827
0.6667 Remote Similarity NPC294304
0.6667 Remote Similarity NPC193029
0.6667 Remote Similarity NPC270706
0.6667 Remote Similarity NPC125312
0.6667 Remote Similarity NPC167145
0.6667 Remote Similarity NPC474341
0.6667 Remote Similarity NPC155872
0.6667 Remote Similarity NPC472956
0.6667 Remote Similarity NPC308301
0.6667 Remote Similarity NPC151648
0.6667 Remote Similarity NPC117572
0.6667 Remote Similarity NPC113293
0.6667 Remote Similarity NPC93763
0.6667 Remote Similarity NPC178586

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC170167 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
0.7692 Intermediate Similarity NPD5343 Approved
0.7593 Intermediate Similarity NPD6927 Phase 3
0.7451 Intermediate Similarity NPD6096 Approved
0.7451 Intermediate Similarity NPD6097 Approved
0.7308 Intermediate Similarity NPD3174 Discontinued
0.7143 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.6909 Remote Similarity NPD3173 Approved
0.6714 Remote Similarity NPD8039 Approved
0.6667 Remote Similarity NPD4222 Approved
0.6667 Remote Similarity NPD28 Approved
0.6667 Remote Similarity NPD39 Approved
0.6667 Remote Similarity NPD29 Approved
0.6462 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6452 Remote Similarity NPD6109 Phase 1
0.6441 Remote Similarity NPD3172 Approved
0.6333 Remote Similarity NPD4266 Approved
0.6333 Remote Similarity NPD3194 Approved
0.6333 Remote Similarity NPD3196 Approved
0.6333 Remote Similarity NPD3195 Phase 2
0.6316 Remote Similarity NPD5209 Approved
0.6316 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5326 Phase 3
0.6267 Remote Similarity NPD5790 Clinical (unspecified phase)
0.625 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6234 Remote Similarity NPD7154 Phase 3
0.623 Remote Similarity NPD342 Phase 1
0.6154 Remote Similarity NPD5783 Phase 3
0.6104 Remote Similarity NPD6435 Approved
0.6078 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6076 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6076 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6026 Remote Similarity NPD5362 Discontinued
0.6 Remote Similarity NPD5330 Approved
0.6 Remote Similarity NPD4268 Approved
0.6 Remote Similarity NPD6409 Approved
0.6 Remote Similarity NPD7334 Approved
0.6 Remote Similarity NPD7146 Approved
0.6 Remote Similarity NPD6684 Approved
0.6 Remote Similarity NPD7521 Approved
0.6 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6 Remote Similarity NPD4271 Approved
0.6 Remote Similarity NPD6422 Discontinued
0.6 Remote Similarity NPD9447 Approved
0.5974 Remote Similarity NPD5369 Approved
0.597 Remote Similarity NPD3197 Phase 1
0.5909 Remote Similarity NPD368 Approved
0.5875 Remote Similarity NPD1694 Approved
0.5862 Remote Similarity NPD2266 Phase 2
0.5862 Remote Similarity NPD622 Approved
0.5854 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5854 Remote Similarity NPD6903 Approved
0.5854 Remote Similarity NPD6672 Approved
0.5854 Remote Similarity NPD5737 Approved
0.5849 Remote Similarity NPD77 Approved
0.5849 Remote Similarity NPD9450 Approved
0.5844 Remote Similarity NPD4820 Approved
0.5844 Remote Similarity NPD4821 Approved
0.5844 Remote Similarity NPD4819 Approved
0.5844 Remote Similarity NPD4252 Approved
0.5844 Remote Similarity NPD5368 Approved
0.5844 Remote Similarity NPD4822 Approved
0.5823 Remote Similarity NPD5332 Approved
0.5823 Remote Similarity NPD5331 Approved
0.5806 Remote Similarity NPD9298 Approved
0.5802 Remote Similarity NPD4249 Approved
0.5797 Remote Similarity NPD7331 Phase 2
0.5789 Remote Similarity NPD4265 Approved
0.5783 Remote Similarity NPD1695 Approved
0.5783 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5783 Remote Similarity NPD6101 Approved
0.5781 Remote Similarity NPD8779 Phase 3
0.5769 Remote Similarity NPD4790 Discontinued
0.5769 Remote Similarity NPD319 Phase 1
0.5763 Remote Similarity NPD4220 Pre-registration
0.5763 Remote Similarity NPD9410 Clinical (unspecified phase)
0.5758 Remote Similarity NPD1145 Discontinued
0.5732 Remote Similarity NPD4250 Approved
0.5732 Remote Similarity NPD4251 Approved
0.5714 Remote Similarity NPD6698 Approved
0.5714 Remote Similarity NPD3673 Approved
0.5714 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5714 Remote Similarity NPD46 Approved
0.5714 Remote Similarity NPD3672 Approved
0.5696 Remote Similarity NPD4270 Approved
0.5696 Remote Similarity NPD4269 Approved
0.5672 Remote Similarity NPD4193 Approved
0.5672 Remote Similarity NPD4192 Approved
0.5672 Remote Similarity NPD4194 Approved
0.5672 Remote Similarity NPD4191 Approved
0.5647 Remote Similarity NPD7637 Suspended
0.5647 Remote Similarity NPD7983 Approved
0.5647 Remote Similarity NPD6411 Approved
0.561 Remote Similarity NPD5786 Approved
0.561 Remote Similarity NPD6098 Approved
0.56 Remote Similarity NPD1452 Discontinued

Structure

External Identifiers

PubChem CID   8835
ChEMBL   CHEMBL3185221
ZINC  

Physicochemical Properties

Molecular Weight:  226.19
ALogP:  1.6314
MLogP:  2.78
XLogP:  4.848
# Rotatable Bonds:  13
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  16

Download Data

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Similar NPs/Drugs