Natural Product: NPC216407

Natural Product ID:  NPC216407
Common Name:   Methyl 3,7-Dimethyloct-6-Enoate
IUPAC Name:   methyl 3,7-dimethyloct-6-enoate
Synonyms:  
Molecular Formula:   C11H20O2
Standard InCHIKey:  ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
Canonical SMILES:  COC(=O)CC(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
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 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 61644.8 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54482.7 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 NPC216407 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
0.92 High Similarity NPC170167
0.9 High Similarity NPC244452
0.88 High Similarity NPC289388
0.8235 Intermediate Similarity NPC234597
0.8182 Intermediate Similarity NPC252860
0.7925 Intermediate Similarity NPC48162
0.7885 Intermediate Similarity NPC163345
0.7843 Intermediate Similarity NPC276009
0.7843 Intermediate Similarity NPC22098
0.7843 Intermediate Similarity NPC195246
0.7719 Intermediate Similarity NPC165808
0.7679 Intermediate Similarity NPC477984
0.7679 Intermediate Similarity NPC67367
0.7636 Intermediate Similarity NPC139545
0.7636 Intermediate Similarity NPC39633
0.7636 Intermediate Similarity NPC309606
0.7581 Intermediate Similarity NPC126899
0.7581 Intermediate Similarity NPC304665
0.7581 Intermediate Similarity NPC154728
0.7547 Intermediate Similarity NPC149821
0.7547 Intermediate Similarity NPC5413
0.7544 Intermediate Similarity NPC141699
0.7544 Intermediate Similarity NPC473936
0.7541 Intermediate Similarity NPC34883
0.7541 Intermediate Similarity NPC234767
0.75 Intermediate Similarity NPC144511
0.75 Intermediate Similarity NPC296522
0.7455 Intermediate Similarity NPC151919
0.7407 Intermediate Similarity NPC142103
0.7407 Intermediate Similarity NPC224227
0.7385 Intermediate Similarity NPC472955
0.7385 Intermediate Similarity NPC472017
0.7385 Intermediate Similarity NPC475310
0.7377 Intermediate Similarity NPC155849
0.7368 Intermediate Similarity NPC228473
0.7368 Intermediate Similarity NPC10316
0.7368 Intermediate Similarity NPC223677
0.7368 Intermediate Similarity NPC28779
0.7368 Intermediate Similarity NPC128061
0.7368 Intermediate Similarity NPC200845
0.7368 Intermediate Similarity NPC46151
0.7358 Intermediate Similarity NPC216130
0.7358 Intermediate Similarity NPC207292
0.7321 Intermediate Similarity NPC71761
0.7288 Intermediate Similarity NPC329819
0.7273 Intermediate Similarity NPC148056
0.7273 Intermediate Similarity NPC129665
0.7273 Intermediate Similarity NPC28205
0.7273 Intermediate Similarity NPC262968
0.7273 Intermediate Similarity NPC163003
0.7255 Intermediate Similarity NPC106819
0.7231 Intermediate Similarity NPC107130
0.7231 Intermediate Similarity NPC199557
0.7222 Intermediate Similarity NPC135698
0.7213 Intermediate Similarity NPC174560
0.7213 Intermediate Similarity NPC125312
0.7188 Intermediate Similarity NPC472875
0.7164 Intermediate Similarity NPC58956
0.7164 Intermediate Similarity NPC238425
0.7164 Intermediate Similarity NPC470237
0.7164 Intermediate Similarity NPC474543
0.7164 Intermediate Similarity NPC472018
0.7164 Intermediate Similarity NPC269206
0.7164 Intermediate Similarity NPC295633
0.7164 Intermediate Similarity NPC135703
0.7143 Intermediate Similarity NPC92114
0.7143 Intermediate Similarity NPC281245
0.7121 Intermediate Similarity NPC67183
0.7121 Intermediate Similarity NPC69462
0.7097 Intermediate Similarity NPC474658
0.7097 Intermediate Similarity NPC322457
0.7091 Intermediate Similarity NPC27264
0.7091 Intermediate Similarity NPC32351
0.7059 Intermediate Similarity NPC140287
0.7059 Intermediate Similarity NPC166797
0.7059 Intermediate Similarity NPC472966
0.7059 Intermediate Similarity NPC476355
0.7059 Intermediate Similarity NPC306928
0.7059 Intermediate Similarity NPC474551
0.7049 Intermediate Similarity NPC19241
0.7037 Intermediate Similarity NPC91962
0.7037 Intermediate Similarity NPC91495
0.7031 Intermediate Similarity NPC322035
0.7031 Intermediate Similarity NPC100719
0.7031 Intermediate Similarity NPC166791
0.7031 Intermediate Similarity NPC142423
0.7031 Intermediate Similarity NPC477982
0.7031 Intermediate Similarity NPC308294
0.7018 Intermediate Similarity NPC70387
0.7018 Intermediate Similarity NPC321062
0.7018 Intermediate Similarity NPC1813
0.7018 Intermediate Similarity NPC36061
0.7018 Intermediate Similarity NPC294548
0.7018 Intermediate Similarity NPC139029
0.7015 Intermediate Similarity NPC126061
0.6981 Remote Similarity NPC117572
0.6981 Remote Similarity NPC24824
0.6981 Remote Similarity NPC210560
0.6981 Remote Similarity NPC165651
0.6964 Remote Similarity NPC27438
0.6964 Remote Similarity NPC284212
0.6957 Remote Similarity NPC244166
0.6957 Remote Similarity NPC155587
0.6957 Remote Similarity NPC475861
0.6957 Remote Similarity NPC138408
0.6957 Remote Similarity NPC255060
0.6957 Remote Similarity NPC324762
0.6957 Remote Similarity NPC226669
0.6957 Remote Similarity NPC193351
0.6949 Remote Similarity NPC96663
0.6923 Remote Similarity NPC60120
0.6923 Remote Similarity NPC194871
0.6912 Remote Similarity NPC167145
0.6909 Remote Similarity NPC15912
0.6909 Remote Similarity NPC207815
0.6897 Remote Similarity NPC281972
0.6897 Remote Similarity NPC88966
0.6897 Remote Similarity NPC95581
0.6897 Remote Similarity NPC6095
0.6897 Remote Similarity NPC85813
0.6897 Remote Similarity NPC154245
0.6897 Remote Similarity NPC63396
0.6897 Remote Similarity NPC261831
0.6897 Remote Similarity NPC202850
0.6897 Remote Similarity NPC424
0.6897 Remote Similarity NPC137538
0.6897 Remote Similarity NPC25417
0.6897 Remote Similarity NPC290563
0.6897 Remote Similarity NPC32467
0.6897 Remote Similarity NPC87564
0.6875 Remote Similarity NPC470688
0.6866 Remote Similarity NPC318766
0.6857 Remote Similarity NPC474447
0.6857 Remote Similarity NPC110461
0.6857 Remote Similarity NPC899
0.6857 Remote Similarity NPC235906
0.6857 Remote Similarity NPC123360
0.6857 Remote Similarity NPC471726
0.6857 Remote Similarity NPC40353
0.6857 Remote Similarity NPC12740
0.6857 Remote Similarity NPC472967
0.6857 Remote Similarity NPC239127
0.6857 Remote Similarity NPC61863
0.6857 Remote Similarity NPC472959
0.6857 Remote Similarity NPC473223
0.6857 Remote Similarity NPC474527
0.6857 Remote Similarity NPC266159
0.6852 Remote Similarity NPC8610
0.6852 Remote Similarity NPC262558
0.6842 Remote Similarity NPC161366
0.6818 Remote Similarity NPC53302
0.6818 Remote Similarity NPC470256
0.6818 Remote Similarity NPC476614
0.6812 Remote Similarity NPC294434
0.6812 Remote Similarity NPC474758
0.6812 Remote Similarity NPC259599
0.6812 Remote Similarity NPC117746
0.6812 Remote Similarity NPC330016
0.6812 Remote Similarity NPC15499
0.6786 Remote Similarity NPC59051
0.678 Remote Similarity NPC275472
0.678 Remote Similarity NPC52264
0.678 Remote Similarity NPC474672
0.678 Remote Similarity NPC473863
0.678 Remote Similarity NPC274290
0.6774 Remote Similarity NPC229252
0.6774 Remote Similarity NPC143857
0.6769 Remote Similarity NPC18252
0.6765 Remote Similarity NPC288667
0.6765 Remote Similarity NPC160817
0.6761 Remote Similarity NPC65603
0.6761 Remote Similarity NPC141789
0.6761 Remote Similarity NPC57744
0.6761 Remote Similarity NPC107668
0.6761 Remote Similarity NPC476264
0.6761 Remote Similarity NPC7563
0.6761 Remote Similarity NPC320630
0.6761 Remote Similarity NPC476325
0.6761 Remote Similarity NPC97516
0.6761 Remote Similarity NPC116177
0.6761 Remote Similarity NPC472300
0.6761 Remote Similarity NPC187568
0.6761 Remote Similarity NPC171204
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 NPC195785
0.6761 Remote Similarity NPC476794
0.6731 Remote Similarity NPC187922
0.6724 Remote Similarity NPC45283
0.6724 Remote Similarity NPC268564
0.6724 Remote Similarity NPC474141
0.6719 Remote Similarity NPC469723
0.6716 Remote Similarity NPC477449
0.6716 Remote Similarity NPC477448
0.6716 Remote Similarity NPC473603
0.6716 Remote Similarity NPC261398
0.6716 Remote Similarity NPC265574

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC216407 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
0.8 Intermediate Similarity NPD3174 Discontinued
0.7547 Intermediate Similarity NPD3173 Approved
0.7358 Intermediate Similarity NPD5343 Approved
0.7273 Intermediate Similarity NPD28 Approved
0.7273 Intermediate Similarity NPD29 Approved
0.7018 Intermediate Similarity NPD3172 Approved
0.6981 Remote Similarity NPD4222 Approved
0.6964 Remote Similarity NPD6927 Phase 3
0.6897 Remote Similarity NPD4266 Approved
0.6897 Remote Similarity NPD3195 Phase 2
0.6897 Remote Similarity NPD3196 Approved
0.6897 Remote Similarity NPD3194 Approved
0.6792 Remote Similarity NPD6096 Approved
0.6792 Remote Similarity NPD6097 Approved
0.6735 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6714 Remote Similarity NPD8039 Approved
0.6667 Remote Similarity NPD39 Approved
0.6615 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6429 Remote Similarity NPD622 Approved
0.6333 Remote Similarity NPD9298 Approved
0.6327 Remote Similarity NPD9447 Approved
0.6316 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6296 Remote Similarity NPD5326 Phase 3
0.6269 Remote Similarity NPD7331 Phase 2
0.625 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6234 Remote Similarity NPD5362 Discontinued
0.6234 Remote Similarity NPD7154 Phase 3
0.6216 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6212 Remote Similarity NPD3197 Phase 1
0.6184 Remote Similarity NPD5369 Approved
0.6154 Remote Similarity NPD77 Approved
0.6154 Remote Similarity NPD9450 Approved
0.6154 Remote Similarity NPD5783 Phase 3
0.6104 Remote Similarity NPD6435 Approved
0.6104 Remote Similarity NPD5209 Approved
0.6076 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6071 Remote Similarity NPD634 Phase 3
0.6053 Remote Similarity NPD4252 Approved
0.6053 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6053 Remote Similarity NPD5368 Approved
0.6029 Remote Similarity NPD6108 Clinical (unspecified phase)
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 NPD4271 Approved
0.6 Remote Similarity NPD6422 Discontinued
0.5974 Remote Similarity NPD857 Phase 3
0.597 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5968 Remote Similarity NPD342 Phase 1
0.5942 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5938 Remote Similarity NPD6109 Phase 1
0.5938 Remote Similarity NPD287 Approved
0.5897 Remote Similarity NPD4269 Approved
0.5897 Remote Similarity NPD4270 Approved
0.5882 Remote Similarity NPD7341 Phase 2
0.5875 Remote Similarity NPD1694 Approved
0.5867 Remote Similarity NPD4756 Discovery
0.5862 Remote Similarity NPD2266 Phase 2
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
0.5844 Remote Similarity NPD4820 Approved
0.5844 Remote Similarity NPD4821 Approved
0.5844 Remote Similarity NPD4819 Approved
0.5844 Remote Similarity NPD4822 Approved
0.5823 Remote Similarity NPD5332 Approved
0.5823 Remote Similarity NPD5331 Approved
0.5818 Remote Similarity NPD387 Clinical (unspecified phase)
0.5802 Remote Similarity NPD6098 Approved
0.5802 Remote Similarity NPD5786 Approved
0.5789 Remote Similarity NPD3732 Approved
0.5783 Remote Similarity NPD1695 Approved
0.5783 Remote Similarity NPD6101 Approved
0.5783 Remote Similarity NPD5764 Clinical (unspecified phase)
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
0.5741 Remote Similarity NPD9635 Discontinued
0.5732 Remote Similarity NPD3573 Approved
0.5714 Remote Similarity NPD6698 Approved
0.5714 Remote Similarity NPD3673 Approved
0.5714 Remote Similarity NPD46 Approved
0.5714 Remote Similarity NPD3672 Approved
0.5679 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5679 Remote Similarity NPD5363 Approved
0.5672 Remote Similarity NPD368 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
0.5663 Remote Similarity NPD5208 Approved
0.5652 Remote Similarity NPD9201 Clinical (unspecified phase)
0.5647 Remote Similarity NPD7983 Approved
0.5647 Remote Similarity NPD6411 Approved
0.561 Remote Similarity NPD4249 Approved

Structure

External Identifiers

PubChem CID   61290
ChEMBL   CHEMBL3185204
ZINC  

Physicochemical Properties

Molecular Weight:  184.15
ALogP:  2.2468
MLogP:  2.45
XLogP:  3.498
# Rotatable Bonds:  10
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  13

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs