Natural Product: NPC283682

Natural Product ID:  NPC283682
Common Name:   2-Ethylhexan-1-Ol
IUPAC Name:   2-ethylhexan-1-ol
Synonyms:   2-Ethylhexanol
Molecular Formula:   C8H18O
Standard InCHIKey:  YIWUKEYIRIRTPP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Canonical SMILES:  CCCCC(CO)CC
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
NPO5986.2 Ziziphus jujuba var. spinosa Varieties Rhamnaceae Eukaryota TCMID*
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota TCMID*
NPO22234 Ficus carica Species Moraceae Eukaryota TCMID*
NPO10597 Fructus syzygii NA NA NA TCMID*
NPO27018 Cynomorium songaricum Species Cynomoriaceae Eukaryota TCMID*
NPO5032 Lagerstroemia speciosa Species Lythraceae Eukaryota TCMID*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO28260 Senna alexandrina Species Fabaceae Eukaryota TM-MC*
NPO7317 Citrus aurantium Species Rutaceae Eukaryota TM-MC*
NPO5270 Citrus natsudaidai Species Rutaceae Eukaryota TM-MC*
NPO19787 Citrus sinensis Species Rutaceae Eukaryota TM-MC*
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota TM-MC*
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota TM-MC*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TM-MC*
NPO29141 Panax ginseng Species Araliaceae Eukaryota TM-MC*
NPO19048 Pinellia ternata Species Araceae Eukaryota TM-MC*
NPO21771 Citrus trifoliata Species Rutaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 14125.4 nM PubChem BioAssay data set
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT696 Individual Protein UDP-glucuronosyltransferase 2A1 Homo sapiens Activity = 873 pm/min/mg 10836148
NPT10 Individual Protein Geminin Homo sapiens Potency 18356.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4610.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54242.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6768.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26945.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 86 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 60861.3 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 NPC283682 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
0.9118 High Similarity NPC177022
0.8824 High Similarity NPC61665
0.8611 High Similarity NPC221022
0.8065 Intermediate Similarity NPC39869
0.8065 Intermediate Similarity NPC276332
0.7895 Intermediate Similarity NPC160261
0.7895 Intermediate Similarity NPC469759
0.7879 Intermediate Similarity NPC225783
0.7879 Intermediate Similarity NPC24506
0.7879 Intermediate Similarity NPC147096
0.7879 Intermediate Similarity NPC112242
0.7879 Intermediate Similarity NPC163556
0.7879 Intermediate Similarity NPC236797
0.7879 Intermediate Similarity NPC185041
0.7812 Intermediate Similarity NPC279895
0.7778 Intermediate Similarity NPC328441
0.775 Intermediate Similarity NPC144891
0.7647 Intermediate Similarity NPC126915
0.7647 Intermediate Similarity NPC122962
0.7576 Intermediate Similarity NPC110884
0.7429 Intermediate Similarity NPC139131
0.7429 Intermediate Similarity NPC272998
0.7429 Intermediate Similarity NPC193062
0.7429 Intermediate Similarity NPC185538
0.7429 Intermediate Similarity NPC291158
0.7429 Intermediate Similarity NPC181516
0.7429 Intermediate Similarity NPC205141
0.7429 Intermediate Similarity NPC66124
0.7429 Intermediate Similarity NPC319034
0.7429 Intermediate Similarity NPC72324
0.7429 Intermediate Similarity NPC1748
0.7419 Intermediate Similarity NPC275462
0.7381 Intermediate Similarity NPC87439
0.7381 Intermediate Similarity NPC473914
0.7273 Intermediate Similarity NPC159845
0.7273 Intermediate Similarity NPC52362
0.7209 Intermediate Similarity NPC287550
0.7209 Intermediate Similarity NPC176309
0.7209 Intermediate Similarity NPC147343
0.7209 Intermediate Similarity NPC84030
0.7209 Intermediate Similarity NPC198540
0.7209 Intermediate Similarity NPC223468
0.7143 Intermediate Similarity NPC215358
0.7143 Intermediate Similarity NPC267243
0.7097 Intermediate Similarity NPC256186
0.7097 Intermediate Similarity NPC23071
0.7027 Intermediate Similarity NPC97967
0.6977 Remote Similarity NPC24824
0.6977 Remote Similarity NPC165651
0.6977 Remote Similarity NPC210560
0.6944 Remote Similarity NPC152759
0.6944 Remote Similarity NPC12231
0.6923 Remote Similarity NPC469712
0.6923 Remote Similarity NPC316546
0.6923 Remote Similarity NPC469714
0.6923 Remote Similarity NPC473568
0.6875 Remote Similarity NPC213764
0.6842 Remote Similarity NPC474392
0.6842 Remote Similarity NPC474914
0.6829 Remote Similarity NPC325452
0.6829 Remote Similarity NPC248763
0.6774 Remote Similarity NPC52403
0.675 Remote Similarity NPC3531
0.6744 Remote Similarity NPC240994
0.6667 Remote Similarity NPC560
0.6667 Remote Similarity NPC314087
0.6667 Remote Similarity NPC74352
0.6452 Remote Similarity NPC88839
0.6364 Remote Similarity NPC190797
0.6364 Remote Similarity NPC232554
0.6327 Remote Similarity NPC161473
0.6286 Remote Similarity NPC223195
0.6286 Remote Similarity NPC325345
0.6279 Remote Similarity NPC474126
0.6279 Remote Similarity NPC222078
0.6279 Remote Similarity NPC474125
0.625 Remote Similarity NPC307022
0.6222 Remote Similarity NPC314679
0.6222 Remote Similarity NPC77550
0.6222 Remote Similarity NPC108441
0.62 Remote Similarity NPC286752
0.62 Remote Similarity NPC53209
0.6154 Remote Similarity NPC218357
0.6136 Remote Similarity NPC15162
0.6129 Remote Similarity NPC294703
0.6098 Remote Similarity NPC197039
0.6087 Remote Similarity NPC14552
0.6078 Remote Similarity NPC148216
0.6078 Remote Similarity NPC471269
0.6078 Remote Similarity NPC67508
0.6078 Remote Similarity NPC178223
0.6078 Remote Similarity NPC130209
0.6078 Remote Similarity NPC166894
0.6078 Remote Similarity NPC148163
0.6078 Remote Similarity NPC84824
0.6078 Remote Similarity NPC283655
0.6078 Remote Similarity NPC277917
0.6078 Remote Similarity NPC89069
0.6061 Remote Similarity NPC199270
0.6061 Remote Similarity NPC87529
0.6061 Remote Similarity NPC245688
0.6 Remote Similarity NPC313795
0.6 Remote Similarity NPC55023
0.5962 Remote Similarity NPC24443
0.5957 Remote Similarity NPC100445
0.5957 Remote Similarity NPC324793
0.5957 Remote Similarity NPC477878
0.5952 Remote Similarity NPC471282
0.5938 Remote Similarity NPC110344
0.5909 Remote Similarity NPC249801
0.5909 Remote Similarity NPC46248
0.587 Remote Similarity NPC308301
0.5854 Remote Similarity NPC14608
0.5854 Remote Similarity NPC252843
0.5849 Remote Similarity NPC291147
0.5849 Remote Similarity NPC135438
0.5849 Remote Similarity NPC322148
0.5849 Remote Similarity NPC236588
0.5849 Remote Similarity NPC29976
0.5849 Remote Similarity NPC119425
0.5849 Remote Similarity NPC150713
0.5833 Remote Similarity NPC316035
0.5833 Remote Similarity NPC127997
0.5833 Remote Similarity NPC95969
0.5833 Remote Similarity NPC294858
0.5833 Remote Similarity NPC62755
0.5814 Remote Similarity NPC152008
0.58 Remote Similarity NPC476149
0.58 Remote Similarity NPC244869
0.58 Remote Similarity NPC476136
0.58 Remote Similarity NPC300235
0.5789 Remote Similarity NPC272426
0.5778 Remote Similarity NPC269862
0.5778 Remote Similarity NPC252978
0.5778 Remote Similarity NPC76051
0.5769 Remote Similarity NPC251666
0.5769 Remote Similarity NPC232247
0.5758 Remote Similarity NPC39977
0.575 Remote Similarity NPC155872
0.5745 Remote Similarity NPC21844
0.5741 Remote Similarity NPC47663
0.5741 Remote Similarity NPC10017
0.5741 Remote Similarity NPC476735
0.5741 Remote Similarity NPC226848
0.5741 Remote Similarity NPC155025
0.5741 Remote Similarity NPC475830
0.5741 Remote Similarity NPC215671
0.5741 Remote Similarity NPC87296
0.5741 Remote Similarity NPC475515
0.5714 Remote Similarity NPC131623
0.5714 Remote Similarity NPC252154
0.5714 Remote Similarity NPC329773
0.566 Remote Similarity NPC48891
0.5652 Remote Similarity NPC469781
0.5652 Remote Similarity NPC62014
0.5641 Remote Similarity NPC147054
0.5636 Remote Similarity NPC475968
0.5636 Remote Similarity NPC475931
0.5636 Remote Similarity NPC185116
0.5636 Remote Similarity NPC122239
0.5625 Remote Similarity NPC13105
0.56 Remote Similarity NPC26906
0.56 Remote Similarity NPC251335
0.56 Remote Similarity NPC214584
0.56 Remote Similarity NPC244038

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC283682 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
0.7429 Intermediate Similarity NPD5383 Approved
0.7429 Intermediate Similarity NPD2272 Approved
0.7209 Intermediate Similarity NPD385 Approved
0.7209 Intermediate Similarity NPD384 Approved
0.675 Remote Similarity NPD9450 Approved
0.675 Remote Similarity NPD77 Approved
0.6667 Remote Similarity NPD1462 Approved
0.6585 Remote Similarity NPD1460 Approved
0.6341 Remote Similarity NPD9453 Phase 3
0.6286 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6222 Remote Similarity NPD388 Approved
0.6222 Remote Similarity NPD386 Approved
0.6222 Remote Similarity NPD634 Phase 3
0.6078 Remote Similarity NPD342 Phase 1
0.5854 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5814 Remote Similarity NPD7536 Approved
0.5814 Remote Similarity NPD9635 Discontinued
0.5789 Remote Similarity NPD1461 Approved
0.5789 Remote Similarity NPD908 Approved
0.5789 Remote Similarity NPD907 Approved
0.575 Remote Similarity NPD9447 Approved
0.5745 Remote Similarity NPD379 Clinical (unspecified phase)
0.5682 Remote Similarity NPD9426 Discontinued
0.5636 Remote Similarity NPD3198 Approved
0.5625 Remote Similarity NPD2266 Phase 2

Structure

External Identifiers

PubChem CID   7720
ChEMBL   CHEMBL31637
ZINC  

Physicochemical Properties

Molecular Weight:  130.14
ALogP:  -1.2606
MLogP:  2.23
XLogP:  2.855
# Rotatable Bonds:  8
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  9

Download Data

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