Natural Product: NPC262789

Natural Product ID:  NPC262789
Common Name:   3,7-Dimethylocta-1,3,6-Triene
IUPAC Name:   3,7-dimethylocta-1,3,6-triene
Synonyms:  
Molecular Formula:   C10H16
Standard InCHIKey:  IHPKGUQCSIINRJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3
Canonical SMILES:  C=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
NPO10563 Clerodendrum mandarinorum Species Lamiaceae Eukaryota UNPD*
NPO5531 Protoceratium reticulatum Species Gonyaulacaceae Eukaryota UNPD*
NPO17284 Bidens andicola Species Asteraceae Eukaryota UNPD*
NPO7263 Phyllobates aurotaenia Species Dendrobatidae Eukaryota UNPD*
NPO14063 Baccharis darwinii Species Asteraceae Eukaryota UNPD*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO28807 Laggera pterodonta Species Asteraceae Eukaryota TM-MC*
NPO11107 Stevia alpina Species Asteraceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO8187 Schisandra chinensis Species Schisandraceae Eukaryota TM-MC*
NPO2236 Pyrola rotundifolia Species Ericaceae Eukaryota UNPD*
NPO11100 Artemisia capillaris Species Asteraceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO18454 Ligularia hodgsonii Species Asteraceae Eukaryota UNPD*
NPO14574 Sandersonia aurantiaca Species Liliaceae Eukaryota UNPD*
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO10280 Cylindrotheca fusiformis Species Bacillariaceae Eukaryota UNPD*
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO12940 Briareum stechei Species Briareidae Eukaryota UNPD*
NPO4659 Asiasarum heterotropoides NA NA NA TM-MC*
NPO17193 Picridium crystallinum NA NA NA UNPD*
NPO4311 Asterolasia squamuligera Species Rutaceae Eukaryota UNPD*
NPO29078 Asiasarum sieboldii NA NA NA TM-MC*
NPO5489 Cinnamomum tenuifolium Species Lauraceae Eukaryota UNPD*
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota TM-MC*
NPO10402 Strophanthus eminii Species Apocynaceae Eukaryota UNPD*
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota TM-MC*
NPO25636 Bunium paucifolium Species Apiaceae Eukaryota UNPD*
NPO9546 Cinamomum cassia NA NA NA TM-MC*
NPO17324 Pluchea dioscoridis Species Asteraceae Eukaryota UNPD*
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*
NPO8528 Citrus junos Species Rutaceae Eukaryota UNPD*
NPO16845 Euodia bodinieri Species Rutaceae Eukaryota TM-MC*
NPO3485 Eupatorium subhastatum Species Asteraceae Eukaryota UNPD*
NPO4877 Euodia officinalis Species Rutaceae Eukaryota TM-MC*
NPO7003 Streptomyces violaceochromogenes Species Streptomycetaceae Bacteria UNPD*
NPO8314 Euodia ruticarpa Species Rutaceae Eukaryota TM-MC*
NPO9926 Limonium axillare Species Plumbaginaceae Eukaryota UNPD*
NPO19935 Tetradium ruticarpum Species Rutaceae Eukaryota TM-MC*
NPO9919 Jaspis stellifera Species Ancorinidae Eukaryota UNPD*
NPO28295 Foeniculum vulgare Species Apiaceae Eukaryota TM-MC*
NPO27302 Cinnamomum insularimontanum Species Lauraceae Eukaryota UNPD*
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota TM-MC*
NPO13771 Dracocephalum foetidum Species Lamiaceae Eukaryota UNPD*
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota TM-MC*
NPO13175 Suberites vestigium Species Suberitidae Eukaryota UNPD*
NPO9765 Petriella guttulata Species Microascaceae Eukaryota UNPD*
NPO5881 Catharanthus roseus Species Apocynaceae Eukaryota UNPD*
NPO26191 Squalus acanthias Species Squalidae Eukaryota UNPD*
NPO29494 Stoeba extensa NA NA NA UNPD*
NPO10079 Chloropyron maritimum Species Orobanchaceae Eukaryota UNPD*
NPO11021 Moringa oleifera Species Moringaceae Eukaryota UNPD*
NPO15682 Helichrysum tenuiculum Species Asteraceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 1380.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34665.4 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 NPC262789 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
1.0 High Similarity NPC64176
1.0 High Similarity NPC288991
0.9286 High Similarity NPC60288
0.8929 High Similarity NPC138113
0.8387 Intermediate Similarity NPC305759
0.8387 Intermediate Similarity NPC173592
0.8387 Intermediate Similarity NPC99088
0.7879 Intermediate Similarity NPC282119
0.7742 Intermediate Similarity NPC206088
0.7742 Intermediate Similarity NPC66577
0.7692 Intermediate Similarity NPC96619
0.7667 Intermediate Similarity NPC115959
0.7667 Intermediate Similarity NPC123965
0.7429 Intermediate Similarity NPC45727
0.7429 Intermediate Similarity NPC48638
0.7333 Intermediate Similarity NPC138325
0.7188 Intermediate Similarity NPC471327
0.7188 Intermediate Similarity NPC3649
0.7188 Intermediate Similarity NPC100879
0.7097 Intermediate Similarity NPC34671
0.7027 Intermediate Similarity NPC183670
0.697 Remote Similarity NPC213749
0.6944 Remote Similarity NPC266298
0.6944 Remote Similarity NPC239039
0.6842 Remote Similarity NPC218918
0.6842 Remote Similarity NPC120926
0.6842 Remote Similarity NPC144023
0.6667 Remote Similarity NPC177470
0.6667 Remote Similarity NPC151719
0.6471 Remote Similarity NPC13217
0.6389 Remote Similarity NPC92224
0.6341 Remote Similarity NPC138935
0.6333 Remote Similarity NPC88325
0.6296 Remote Similarity NPC225855
0.6286 Remote Similarity NPC12889
0.6216 Remote Similarity NPC190810
0.6216 Remote Similarity NPC34764
0.6216 Remote Similarity NPC185839
0.6216 Remote Similarity NPC201753
0.6216 Remote Similarity NPC76145
0.6176 Remote Similarity NPC196831
0.6154 Remote Similarity NPC56917
0.6129 Remote Similarity NPC266539
0.6129 Remote Similarity NPC266144
0.6129 Remote Similarity NPC287191
0.6129 Remote Similarity NPC31891
0.6111 Remote Similarity NPC182392
0.6071 Remote Similarity NPC178306
0.6053 Remote Similarity NPC229262
0.6053 Remote Similarity NPC180840
0.6053 Remote Similarity NPC297643
0.6053 Remote Similarity NPC139717
0.6 Remote Similarity NPC266979
0.6 Remote Similarity NPC469969
0.5952 Remote Similarity NPC473533
0.5946 Remote Similarity NPC38497
0.5938 Remote Similarity NPC19070
0.5938 Remote Similarity NPC51067
0.5938 Remote Similarity NPC225191
0.5938 Remote Similarity NPC10183
0.5938 Remote Similarity NPC179860
0.5926 Remote Similarity NPC33192
0.5897 Remote Similarity NPC29091
0.5897 Remote Similarity NPC103213
0.5897 Remote Similarity NPC182840
0.5897 Remote Similarity NPC255042
0.5854 Remote Similarity NPC88079
0.5854 Remote Similarity NPC209279
0.5854 Remote Similarity NPC194586
0.5854 Remote Similarity NPC51758
0.5854 Remote Similarity NPC208936
0.5854 Remote Similarity NPC180871
0.5854 Remote Similarity NPC68889
0.5854 Remote Similarity NPC67761
0.5854 Remote Similarity NPC206906
0.5854 Remote Similarity NPC108494
0.5833 Remote Similarity NPC62779
0.5806 Remote Similarity NPC38513
0.5789 Remote Similarity NPC8416
0.5778 Remote Similarity NPC17810
0.5758 Remote Similarity NPC179103
0.5758 Remote Similarity NPC76765
0.575 Remote Similarity NPC12319
0.575 Remote Similarity NPC18205
0.575 Remote Similarity NPC323278
0.5714 Remote Similarity NPC216921
0.5682 Remote Similarity NPC159420
0.5676 Remote Similarity NPC269641
0.5641 Remote Similarity NPC92863
0.5641 Remote Similarity NPC155880
0.5641 Remote Similarity NPC40434
0.5641 Remote Similarity NPC34873
0.561 Remote Similarity NPC269823
0.561 Remote Similarity NPC188596

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC262789 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
0.7143 Intermediate Similarity NPD8834 Discontinued
0.6216 Remote Similarity NPD319 Phase 1
0.5897 Remote Similarity NPD5783 Phase 3
0.5778 Remote Similarity NPD8262 Approved
0.5778 Remote Similarity NPD4220 Pre-registration
0.575 Remote Similarity NPD1153 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   18756
ChEMBL   CHEMBL3187449
ZINC  

Physicochemical Properties

Molecular Weight:  136.13
ALogP:  3.2403
MLogP:  2.56
XLogP:  4.314
# Rotatable Bonds:  6
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  10

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs