Natural Product: NPC12231

Natural Product ID:  NPC12231
Common Name:   1,16-Hexadecanediol
IUPAC Name:   hexadecane-1,16-diol
Synonyms:   1,16-Hexadecanediol
Molecular Formula:   C16H34O2
Standard InCHIKey:  GJBXIPOYHVMPQJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2
Canonical SMILES:  OCCCCCCCCCCCCCCCCO
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
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*
NPO1320 Thalictrum ichangense Species Ranunculaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20 Organism Candida albicans Candida albicans MIC = 125 ug/ml 10395496
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC = 62.5 ug/ml 10395496
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC > 500 ug/ml 10395496
NPT20 Organism Candida albicans Candida albicans MIC = 250 ug/ml 10395496

  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 NPC12231 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 NPC152759
0.9355 High Similarity NPC181516
0.9355 High Similarity NPC205141
0.9355 High Similarity NPC139131
0.9355 High Similarity NPC291158
0.9355 High Similarity NPC272998
0.9355 High Similarity NPC185538
0.9091 High Similarity NPC474914
0.9091 High Similarity NPC474392
0.9032 High Similarity NPC126915
0.8824 High Similarity NPC74352
0.8788 High Similarity NPC97967
0.871 High Similarity NPC185041
0.871 High Similarity NPC147096
0.871 High Similarity NPC24506
0.871 High Similarity NPC225783
0.871 High Similarity NPC112242
0.871 High Similarity NPC163556
0.871 High Similarity NPC236797
0.8438 Intermediate Similarity NPC267243
0.8333 Intermediate Similarity NPC471282
0.8182 Intermediate Similarity NPC1748
0.8182 Intermediate Similarity NPC72324
0.8182 Intermediate Similarity NPC193062
0.8182 Intermediate Similarity NPC66124
0.8182 Intermediate Similarity NPC319034
0.8065 Intermediate Similarity NPC279895
0.8056 Intermediate Similarity NPC197039
0.7879 Intermediate Similarity NPC122962
0.7838 Intermediate Similarity NPC221022
0.7667 Intermediate Similarity NPC213764
0.7632 Intermediate Similarity NPC160261
0.7632 Intermediate Similarity NPC152008
0.7632 Intermediate Similarity NPC469759
0.7429 Intermediate Similarity NPC474089
0.7429 Intermediate Similarity NPC474120
0.7317 Intermediate Similarity NPC469781
0.7297 Intermediate Similarity NPC177022
0.7273 Intermediate Similarity NPC110884
0.7143 Intermediate Similarity NPC12438
0.7143 Intermediate Similarity NPC30195
0.7097 Intermediate Similarity NPC275462
0.6977 Remote Similarity NPC319709
0.6977 Remote Similarity NPC324004
0.6977 Remote Similarity NPC328497
0.6977 Remote Similarity NPC289484
0.697 Remote Similarity NPC159845
0.6944 Remote Similarity NPC139569
0.6944 Remote Similarity NPC283682
0.6905 Remote Similarity NPC62014
0.6905 Remote Similarity NPC215358
0.6857 Remote Similarity NPC272426
0.6842 Remote Similarity NPC128996
0.6818 Remote Similarity NPC106872
0.6774 Remote Similarity NPC199270
0.6744 Remote Similarity NPC473914
0.6744 Remote Similarity NPC76976
0.6667 Remote Similarity NPC76051
0.6591 Remote Similarity NPC8597
0.6585 Remote Similarity NPC307783
0.6585 Remote Similarity NPC209970
0.6585 Remote Similarity NPC216630
0.6585 Remote Similarity NPC149184
0.6585 Remote Similarity NPC171736
0.6585 Remote Similarity NPC196924
0.6522 Remote Similarity NPC90904
0.6512 Remote Similarity NPC240994
0.65 Remote Similarity NPC28394
0.65 Remote Similarity NPC31557
0.6471 Remote Similarity NPC325345
0.6471 Remote Similarity NPC223195
0.6452 Remote Similarity NPC52403
0.6429 Remote Similarity NPC67462
0.6364 Remote Similarity NPC560
0.6316 Remote Similarity NPC196442
0.6316 Remote Similarity NPC223374
0.6316 Remote Similarity NPC86545
0.6316 Remote Similarity NPC301398
0.6304 Remote Similarity NPC26253
0.6304 Remote Similarity NPC304162
0.6279 Remote Similarity NPC74845
0.6279 Remote Similarity NPC252978
0.625 Remote Similarity NPC123814
0.625 Remote Similarity NPC474322
0.6216 Remote Similarity NPC147054
0.619 Remote Similarity NPC241279
0.6154 Remote Similarity NPC61665
0.6136 Remote Similarity NPC8219
0.6129 Remote Similarity NPC219266
0.6122 Remote Similarity NPC26102
0.6122 Remote Similarity NPC477724
0.6122 Remote Similarity NPC187361
0.6122 Remote Similarity NPC270041
0.6098 Remote Similarity NPC261080
0.6098 Remote Similarity NPC279026
0.6098 Remote Similarity NPC301585
0.6098 Remote Similarity NPC118968
0.6098 Remote Similarity NPC294085
0.6098 Remote Similarity NPC14227
0.6098 Remote Similarity NPC183424
0.6098 Remote Similarity NPC301696
0.6098 Remote Similarity NPC214610
0.6098 Remote Similarity NPC113928
0.6098 Remote Similarity NPC154186
0.6098 Remote Similarity NPC201844
0.6087 Remote Similarity NPC131770
0.6087 Remote Similarity NPC200618
0.6061 Remote Similarity NPC232554
0.6053 Remote Similarity NPC286498
0.6047 Remote Similarity NPC236579
0.6047 Remote Similarity NPC474125
0.6047 Remote Similarity NPC71317
0.6047 Remote Similarity NPC129972
0.6047 Remote Similarity NPC301528
0.6047 Remote Similarity NPC474126
0.6047 Remote Similarity NPC203531
0.6042 Remote Similarity NPC100096
0.6042 Remote Similarity NPC129263
0.6 Remote Similarity NPC289979
0.6 Remote Similarity NPC87439
0.6 Remote Similarity NPC320588
0.6 Remote Similarity NPC53463
0.6 Remote Similarity NPC23155
0.6 Remote Similarity NPC469937
0.6 Remote Similarity NPC277333
0.5952 Remote Similarity NPC161097
0.5952 Remote Similarity NPC28598
0.5952 Remote Similarity NPC165533
0.5909 Remote Similarity NPC255837
0.5909 Remote Similarity NPC19305
0.5909 Remote Similarity NPC144891
0.5897 Remote Similarity NPC325034
0.5897 Remote Similarity NPC192065
0.5897 Remote Similarity NPC66052
0.5897 Remote Similarity NPC317203
0.5897 Remote Similarity NPC293908
0.5897 Remote Similarity NPC86412
0.5882 Remote Similarity NPC477725
0.5882 Remote Similarity NPC477726
0.5882 Remote Similarity NPC252154
0.587 Remote Similarity NPC198540
0.587 Remote Similarity NPC287550
0.587 Remote Similarity NPC147343
0.587 Remote Similarity NPC223468
0.587 Remote Similarity NPC176309
0.587 Remote Similarity NPC84030
0.587 Remote Similarity NPC21844
0.5854 Remote Similarity NPC268826
0.5854 Remote Similarity NPC473568
0.5854 Remote Similarity NPC469712
0.5854 Remote Similarity NPC469714
0.5814 Remote Similarity NPC103286
0.5814 Remote Similarity NPC474361
0.5814 Remote Similarity NPC163746
0.5806 Remote Similarity NPC294703
0.58 Remote Similarity NPC34577
0.58 Remote Similarity NPC474496
0.5778 Remote Similarity NPC287231
0.5778 Remote Similarity NPC47363
0.5769 Remote Similarity NPC470966
0.5769 Remote Similarity NPC470967
0.5769 Remote Similarity NPC471960
0.5769 Remote Similarity NPC161838
0.5769 Remote Similarity NPC148424
0.5769 Remote Similarity NPC473847
0.5769 Remote Similarity NPC470969
0.5769 Remote Similarity NPC475384
0.5769 Remote Similarity NPC470968
0.5769 Remote Similarity NPC477661
0.5769 Remote Similarity NPC8979
0.5758 Remote Similarity NPC245688
0.575 Remote Similarity NPC328441
0.575 Remote Similarity NPC80641
0.5745 Remote Similarity NPC29222
0.5745 Remote Similarity NPC477878
0.5745 Remote Similarity NPC314087
0.5745 Remote Similarity NPC121062
0.5745 Remote Similarity NPC324793
0.5745 Remote Similarity NPC96966
0.5714 Remote Similarity NPC474495
0.5714 Remote Similarity NPC39869
0.5714 Remote Similarity NPC473672
0.5714 Remote Similarity NPC307022
0.5714 Remote Similarity NPC223249
0.5714 Remote Similarity NPC276332
0.5686 Remote Similarity NPC256209
0.5686 Remote Similarity NPC49059
0.5682 Remote Similarity NPC46248
0.5682 Remote Similarity NPC249801
0.566 Remote Similarity NPC470970
0.566 Remote Similarity NPC135438
0.566 Remote Similarity NPC322148

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC12231 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
0.9355 High Similarity NPD2272 Approved
0.9355 High Similarity NPD5383 Approved
0.7632 Intermediate Similarity NPD7536 Approved
0.6977 Remote Similarity NPD3211 Approved
0.6857 Remote Similarity NPD1461 Approved
0.6857 Remote Similarity NPD908 Approved
0.6857 Remote Similarity NPD907 Approved
0.6585 Remote Similarity NPD2270 Approved
0.65 Remote Similarity NPD5799 Discontinued
0.6471 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1152 Phase 2
0.625 Remote Similarity NPD3215 Phase 1
0.617 Remote Similarity NPD3214 Discontinued
0.6136 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6098 Remote Similarity NPD633 Phase 3
0.6098 Remote Similarity NPD9655 Approved
0.6098 Remote Similarity NPD9448 Phase 2
0.6 Remote Similarity NPD3728 Approved
0.6 Remote Similarity NPD3730 Approved
0.6 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5897 Remote Similarity NPD9053 Approved
0.5897 Remote Similarity NPD9051 Approved
0.5897 Remote Similarity NPD9052 Approved
0.587 Remote Similarity NPD385 Approved
0.587 Remote Similarity NPD384 Approved
0.5854 Remote Similarity NPD3206 Approved
0.5778 Remote Similarity NPD2699 Approved
0.5682 Remote Similarity NPD1462 Approved

Structure

External Identifiers

PubChem CID   82184
ChEMBL   CHEMBL448715
ZINC  

Physicochemical Properties

Molecular Weight:  258.26
ALogP:  -4.9294
MLogP:  3
XLogP:  5.914
# Rotatable Bonds:  17
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  18

Download Data

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