Natural Product: NPC79544

Natural Product ID:  NPC79544
Common Name:   1-Hexen-3-Ol
IUPAC Name:   hex-1-en-3-ol
Synonyms:  
Molecular Formula:   C6H12O
Standard InCHIKey:  BVOSSZSHBZQJOI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3
Canonical SMILES:  CCCC(C=C)O
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
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 20 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 35 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 5 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 0 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 10 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 60 % 11312775
NPT849 Organism Plutella xylostella Plutella xylostella Activity = 65 % 11312775

  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 NPC79544 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
0.9394 High Similarity NPC81989
0.8462 Intermediate Similarity NPC249801
0.8462 Intermediate Similarity NPC46248
0.7692 Intermediate Similarity NPC306850
0.7568 Intermediate Similarity NPC58957
0.7436 Intermediate Similarity NPC40434
0.7436 Intermediate Similarity NPC34873
0.7297 Intermediate Similarity NPC250734
0.725 Intermediate Similarity NPC15934
0.7174 Intermediate Similarity NPC291437
0.7174 Intermediate Similarity NPC328784
0.7027 Intermediate Similarity NPC197356
0.7027 Intermediate Similarity NPC63121
0.7021 Intermediate Similarity NPC59408
0.7021 Intermediate Similarity NPC151782
0.7021 Intermediate Similarity NPC71053
0.6957 Remote Similarity NPC153538
0.6944 Remote Similarity NPC28077
0.6889 Remote Similarity NPC19834
0.6889 Remote Similarity NPC55063
0.6875 Remote Similarity NPC35756
0.6829 Remote Similarity NPC255042
0.6829 Remote Similarity NPC103213
0.6829 Remote Similarity NPC182840
0.6829 Remote Similarity NPC29091
0.6818 Remote Similarity NPC101616
0.6809 Remote Similarity NPC72699
0.6809 Remote Similarity NPC474460
0.675 Remote Similarity NPC174396
0.6744 Remote Similarity NPC88079
0.6744 Remote Similarity NPC108494
0.6744 Remote Similarity NPC206906
0.6744 Remote Similarity NPC304151
0.6744 Remote Similarity NPC180871
0.6744 Remote Similarity NPC194586
0.6744 Remote Similarity NPC68889
0.6744 Remote Similarity NPC209279
0.6744 Remote Similarity NPC51758
0.6744 Remote Similarity NPC67761
0.6667 Remote Similarity NPC474495
0.6667 Remote Similarity NPC200772
0.6667 Remote Similarity NPC473672
0.6667 Remote Similarity NPC245688
0.6667 Remote Similarity NPC140501
0.6667 Remote Similarity NPC306009
0.6667 Remote Similarity NPC93639
0.66 Remote Similarity NPC256209
0.66 Remote Similarity NPC110732
0.66 Remote Similarity NPC49059
0.6596 Remote Similarity NPC302310
0.6596 Remote Similarity NPC248884
0.6596 Remote Similarity NPC85079
0.6596 Remote Similarity NPC31194
0.6591 Remote Similarity NPC252978
0.6591 Remote Similarity NPC116934
0.6522 Remote Similarity NPC124183
0.6522 Remote Similarity NPC35141
0.6512 Remote Similarity NPC269823
0.65 Remote Similarity NPC213767
0.6486 Remote Similarity NPC242117
0.6471 Remote Similarity NPC227135
0.6471 Remote Similarity NPC317899
0.6471 Remote Similarity NPC232554
0.6458 Remote Similarity NPC473487
0.6458 Remote Similarity NPC474642
0.6458 Remote Similarity NPC249670
0.6458 Remote Similarity NPC473913
0.6444 Remote Similarity NPC138935
0.6444 Remote Similarity NPC108195
0.64 Remote Similarity NPC217188
0.64 Remote Similarity NPC474496
0.6364 Remote Similarity NPC39977
0.6364 Remote Similarity NPC213538
0.6364 Remote Similarity NPC256766
0.6346 Remote Similarity NPC324224
0.6346 Remote Similarity NPC472808
0.6341 Remote Similarity NPC216416
0.6304 Remote Similarity NPC276825
0.6304 Remote Similarity NPC76976
0.6304 Remote Similarity NPC269074
0.6304 Remote Similarity NPC160628
0.6286 Remote Similarity NPC560
0.6279 Remote Similarity NPC56917
0.6275 Remote Similarity NPC473532
0.625 Remote Similarity NPC267110
0.625 Remote Similarity NPC471280
0.625 Remote Similarity NPC125122
0.625 Remote Similarity NPC471275
0.625 Remote Similarity NPC471276
0.6226 Remote Similarity NPC71755
0.6226 Remote Similarity NPC472445
0.6222 Remote Similarity NPC269862
0.62 Remote Similarity NPC142092
0.62 Remote Similarity NPC473705
0.617 Remote Similarity NPC157096
0.617 Remote Similarity NPC180575
0.6154 Remote Similarity NPC477725
0.6154 Remote Similarity NPC477726
0.6154 Remote Similarity NPC475353
0.6154 Remote Similarity NPC232247
0.6154 Remote Similarity NPC473735
0.6154 Remote Similarity NPC473725
0.6154 Remote Similarity NPC251666
0.6154 Remote Similarity NPC329686
0.6154 Remote Similarity NPC473896
0.6154 Remote Similarity NPC473721
0.6154 Remote Similarity NPC473910
0.6122 Remote Similarity NPC475071
0.6122 Remote Similarity NPC471281
0.6122 Remote Similarity NPC20934
0.6122 Remote Similarity NPC477727
0.6122 Remote Similarity NPC288381
0.6122 Remote Similarity NPC225974
0.6122 Remote Similarity NPC199286
0.6111 Remote Similarity NPC181872
0.6061 Remote Similarity NPC299484
0.6038 Remote Similarity NPC470969
0.6038 Remote Similarity NPC471960
0.6038 Remote Similarity NPC475384
0.6038 Remote Similarity NPC470966
0.6038 Remote Similarity NPC473847
0.6038 Remote Similarity NPC161838
0.6038 Remote Similarity NPC470968
0.6038 Remote Similarity NPC477661
0.6038 Remote Similarity NPC470967
0.6038 Remote Similarity NPC48891
0.6 Remote Similarity NPC165447
0.6 Remote Similarity NPC9273
0.6 Remote Similarity NPC170776
0.6 Remote Similarity NPC256656
0.6 Remote Similarity NPC294278
0.6 Remote Similarity NPC89824
0.6 Remote Similarity NPC76198
0.6 Remote Similarity NPC129263
0.6 Remote Similarity NPC477723
0.6 Remote Similarity NPC88887
0.6 Remote Similarity NPC475477
0.6 Remote Similarity NPC224148
0.6 Remote Similarity NPC197272
0.6 Remote Similarity NPC97570
0.6 Remote Similarity NPC329608
0.6 Remote Similarity NPC322002
0.6 Remote Similarity NPC318306
0.6 Remote Similarity NPC471959
0.6 Remote Similarity NPC322186
0.6 Remote Similarity NPC29234
0.6 Remote Similarity NPC55383
0.5957 Remote Similarity NPC210560
0.5957 Remote Similarity NPC24824
0.5957 Remote Similarity NPC165651
0.5946 Remote Similarity NPC159845
0.5926 Remote Similarity NPC193975
0.5926 Remote Similarity NPC44542
0.5926 Remote Similarity NPC474577
0.5926 Remote Similarity NPC470970
0.5918 Remote Similarity NPC475153
0.5909 Remote Similarity NPC329762
0.5909 Remote Similarity NPC27444
0.5909 Remote Similarity NPC103236
0.5893 Remote Similarity NPC258788
0.5893 Remote Similarity NPC327112
0.5882 Remote Similarity NPC52403
0.587 Remote Similarity NPC15162
0.5849 Remote Similarity NPC474644
0.5833 Remote Similarity NPC252154
0.5818 Remote Similarity NPC155025
0.5818 Remote Similarity NPC226848
0.58 Remote Similarity NPC473768
0.5789 Remote Similarity NPC110884
0.5789 Remote Similarity NPC225342
0.5789 Remote Similarity NPC55376
0.5789 Remote Similarity NPC26810
0.5789 Remote Similarity NPC269737
0.5789 Remote Similarity NPC113293
0.5778 Remote Similarity NPC469713
0.5778 Remote Similarity NPC188596
0.5769 Remote Similarity NPC34577
0.5769 Remote Similarity NPC477724
0.5769 Remote Similarity NPC187361
0.5769 Remote Similarity NPC61177
0.5769 Remote Similarity NPC284224
0.5769 Remote Similarity NPC26102
0.5758 Remote Similarity NPC294703
0.5758 Remote Similarity NPC178306
0.5741 Remote Similarity NPC473865
0.5741 Remote Similarity NPC474643
0.5741 Remote Similarity NPC24443
0.5714 Remote Similarity NPC122239
0.5714 Remote Similarity NPC222852
0.5714 Remote Similarity NPC475931
0.569 Remote Similarity NPC55068
0.569 Remote Similarity NPC471023
0.569 Remote Similarity NPC29697
0.5686 Remote Similarity NPC244038
0.5686 Remote Similarity NPC470411
0.5682 Remote Similarity NPC277382
0.5682 Remote Similarity NPC171978
0.566 Remote Similarity NPC300121
0.566 Remote Similarity NPC137538
0.566 Remote Similarity NPC189677

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC79544 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
0.6667 Remote Similarity NPD4265 Approved
0.6111 Remote Similarity NPD585 Clinical (unspecified phase)
0.5893 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5778 Remote Similarity NPD9301 Approved
0.5778 Remote Similarity NPD9300 Approved
0.569 Remote Similarity NPD3210 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   20928
ChEMBL   CHEMBL2270634
ZINC  

Physicochemical Properties

Molecular Weight:  100.09
ALogP:  -0.3279
MLogP:  2.01
XLogP:  1.569
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  7

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs