Natural Product: NPC177022

Natural Product ID:  NPC177022
Common Name:   2-Butyloctan-1-Ol
IUPAC Name:   2-butyloctan-1-ol
Synonyms:  
Molecular Formula:   C12H26O
Standard InCHIKey:  XMVBHZBLHNOQON-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3
Canonical SMILES:  CCCCCCC(CCCC)CO
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
NPO1797 Homo sapiens Species Hominidae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota TM-MC*
NPO10021 Nerium oleander Species Apocynaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 61659.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19.5 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 61644.8 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 NPC177022 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
0.9444 High Similarity NPC221022
0.9118 High Similarity NPC283682
0.8684 High Similarity NPC160261
0.8684 High Similarity NPC469759
0.8235 Intermediate Similarity NPC236797
0.8235 Intermediate Similarity NPC185041
0.8235 Intermediate Similarity NPC112242
0.8235 Intermediate Similarity NPC147096
0.8235 Intermediate Similarity NPC163556
0.8235 Intermediate Similarity NPC24506
0.8235 Intermediate Similarity NPC225783
0.8108 Intermediate Similarity NPC61665
0.8108 Intermediate Similarity NPC328441
0.8095 Intermediate Similarity NPC473914
0.8095 Intermediate Similarity NPC87439
0.8049 Intermediate Similarity NPC144891
0.8 Intermediate Similarity NPC126915
0.7907 Intermediate Similarity NPC84030
0.7907 Intermediate Similarity NPC176309
0.7907 Intermediate Similarity NPC198540
0.7907 Intermediate Similarity NPC147343
0.7907 Intermediate Similarity NPC287550
0.7907 Intermediate Similarity NPC223468
0.7857 Intermediate Similarity NPC215358
0.7778 Intermediate Similarity NPC291158
0.7778 Intermediate Similarity NPC319034
0.7778 Intermediate Similarity NPC72324
0.7778 Intermediate Similarity NPC272998
0.7778 Intermediate Similarity NPC1748
0.7778 Intermediate Similarity NPC193062
0.7778 Intermediate Similarity NPC185538
0.7778 Intermediate Similarity NPC139131
0.7778 Intermediate Similarity NPC181516
0.7778 Intermediate Similarity NPC66124
0.7778 Intermediate Similarity NPC205141
0.7647 Intermediate Similarity NPC279895
0.75 Intermediate Similarity NPC122962
0.75 Intermediate Similarity NPC267243
0.7368 Intermediate Similarity NPC97967
0.7353 Intermediate Similarity NPC276332
0.7353 Intermediate Similarity NPC39869
0.7333 Intermediate Similarity NPC314087
0.7297 Intermediate Similarity NPC152759
0.7297 Intermediate Similarity NPC12231
0.725 Intermediate Similarity NPC469712
0.725 Intermediate Similarity NPC469714
0.725 Intermediate Similarity NPC473568
0.7179 Intermediate Similarity NPC474914
0.7179 Intermediate Similarity NPC474392
0.7045 Intermediate Similarity NPC240994
0.7 Intermediate Similarity NPC74352
0.6977 Remote Similarity NPC474125
0.6977 Remote Similarity NPC474126
0.6944 Remote Similarity NPC110884
0.6939 Remote Similarity NPC161473
0.6889 Remote Similarity NPC108441
0.6889 Remote Similarity NPC314679
0.6889 Remote Similarity NPC77550
0.6875 Remote Similarity NPC307022
0.68 Remote Similarity NPC286752
0.68 Remote Similarity NPC53209
0.6765 Remote Similarity NPC275462
0.6739 Remote Similarity NPC14552
0.6667 Remote Similarity NPC471269
0.6667 Remote Similarity NPC178223
0.6667 Remote Similarity NPC55023
0.6667 Remote Similarity NPC67508
0.6667 Remote Similarity NPC283655
0.6667 Remote Similarity NPC52362
0.6667 Remote Similarity NPC313795
0.6667 Remote Similarity NPC159845
0.6667 Remote Similarity NPC277917
0.6667 Remote Similarity NPC166894
0.6667 Remote Similarity NPC84824
0.6667 Remote Similarity NPC89069
0.6596 Remote Similarity NPC477878
0.6596 Remote Similarity NPC324793
0.6538 Remote Similarity NPC24443
0.6522 Remote Similarity NPC210560
0.6522 Remote Similarity NPC165651
0.6522 Remote Similarity NPC24824
0.6471 Remote Similarity NPC256186
0.6471 Remote Similarity NPC23071
0.6458 Remote Similarity NPC95969
0.6458 Remote Similarity NPC127997
0.6458 Remote Similarity NPC316035
0.6458 Remote Similarity NPC294858
0.6429 Remote Similarity NPC197039
0.6429 Remote Similarity NPC316546
0.6415 Remote Similarity NPC135438
0.6415 Remote Similarity NPC236588
0.6415 Remote Similarity NPC150713
0.6415 Remote Similarity NPC322148
0.6415 Remote Similarity NPC119425
0.6415 Remote Similarity NPC291147
0.6415 Remote Similarity NPC29976
0.6383 Remote Similarity NPC21844
0.6364 Remote Similarity NPC325452
0.6364 Remote Similarity NPC248763
0.6327 Remote Similarity NPC131623
0.6296 Remote Similarity NPC87296
0.6296 Remote Similarity NPC475515
0.6296 Remote Similarity NPC475830
0.6296 Remote Similarity NPC47663
0.6296 Remote Similarity NPC10017
0.6296 Remote Similarity NPC215671
0.6296 Remote Similarity NPC476735
0.6286 Remote Similarity NPC213764
0.6279 Remote Similarity NPC471282
0.6279 Remote Similarity NPC3531
0.625 Remote Similarity NPC100445
0.625 Remote Similarity NPC13105
0.6216 Remote Similarity NPC223195
0.6182 Remote Similarity NPC475968
0.6182 Remote Similarity NPC122239
0.6182 Remote Similarity NPC185116
0.6176 Remote Similarity NPC52403
0.6154 Remote Similarity NPC272426
0.6136 Remote Similarity NPC152008
0.6111 Remote Similarity NPC560
0.6087 Remote Similarity NPC15162
0.6087 Remote Similarity NPC252978
0.6087 Remote Similarity NPC302939
0.6087 Remote Similarity NPC287331
0.6087 Remote Similarity NPC76051
0.6071 Remote Similarity NPC240506
0.6071 Remote Similarity NPC475412
0.6038 Remote Similarity NPC130209
0.6038 Remote Similarity NPC148163
0.6038 Remote Similarity NPC148216
0.6 Remote Similarity NPC142103
0.6 Remote Similarity NPC305182
0.5965 Remote Similarity NPC172622
0.5965 Remote Similarity NPC185547
0.5965 Remote Similarity NPC147524
0.5965 Remote Similarity NPC95804
0.5965 Remote Similarity NPC475807
0.5965 Remote Similarity NPC225342
0.5965 Remote Similarity NPC218585
0.5965 Remote Similarity NPC71460
0.5965 Remote Similarity NPC148174
0.5962 Remote Similarity NPC72722
0.5962 Remote Similarity NPC102336
0.5962 Remote Similarity NPC192962
0.5962 Remote Similarity NPC36002
0.5957 Remote Similarity NPC62014
0.5957 Remote Similarity NPC469781
0.5893 Remote Similarity NPC475821
0.5893 Remote Similarity NPC470363
0.5882 Remote Similarity NPC274261
0.5882 Remote Similarity NPC291724
0.5882 Remote Similarity NPC88839
0.5882 Remote Similarity NPC251335
0.587 Remote Similarity NPC222078
0.587 Remote Similarity NPC82843
0.5862 Remote Similarity NPC474155
0.5862 Remote Similarity NPC211291
0.5862 Remote Similarity NPC133368
0.5862 Remote Similarity NPC209686
0.5862 Remote Similarity NPC473759
0.5862 Remote Similarity NPC473508
0.5862 Remote Similarity NPC236099
0.5862 Remote Similarity NPC290791
0.5862 Remote Similarity NPC114891
0.5862 Remote Similarity NPC279200
0.5862 Remote Similarity NPC249078
0.5862 Remote Similarity NPC292419
0.5854 Remote Similarity NPC474089
0.5854 Remote Similarity NPC474120
0.5854 Remote Similarity NPC139569
0.5849 Remote Similarity NPC32222
0.5849 Remote Similarity NPC202146
0.5833 Remote Similarity NPC30195
0.5833 Remote Similarity NPC172053
0.5833 Remote Similarity NPC190797
0.5833 Remote Similarity NPC232554
0.5833 Remote Similarity NPC76976
0.5833 Remote Similarity NPC12438
0.5814 Remote Similarity NPC277333
0.5814 Remote Similarity NPC69245
0.5789 Remote Similarity NPC112398
0.5789 Remote Similarity NPC325345
0.5789 Remote Similarity NPC99487
0.5789 Remote Similarity NPC66020
0.5769 Remote Similarity NPC306195
0.5769 Remote Similarity NPC179169
0.5769 Remote Similarity NPC181255
0.5769 Remote Similarity NPC35519
0.5769 Remote Similarity NPC244869
0.5769 Remote Similarity NPC300235
0.5769 Remote Similarity NPC476136
0.5769 Remote Similarity NPC157781
0.5769 Remote Similarity NPC476149
0.5763 Remote Similarity NPC290367
0.5763 Remote Similarity NPC199937
0.5763 Remote Similarity NPC159654
0.5763 Remote Similarity NPC167995
0.5763 Remote Similarity NPC69149
0.5763 Remote Similarity NPC309300
0.5763 Remote Similarity NPC68656

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC177022 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
0.7907 Intermediate Similarity NPD385 Approved
0.7907 Intermediate Similarity NPD384 Approved
0.7778 Intermediate Similarity NPD2272 Approved
0.7778 Intermediate Similarity NPD5383 Approved
0.7381 Intermediate Similarity NPD1462 Approved
0.7317 Intermediate Similarity NPD1460 Approved
0.6889 Remote Similarity NPD388 Approved
0.6889 Remote Similarity NPD634 Phase 3
0.6889 Remote Similarity NPD386 Approved
0.6279 Remote Similarity NPD9450 Approved
0.6279 Remote Similarity NPD77 Approved
0.6182 Remote Similarity NPD3198 Approved
0.6154 Remote Similarity NPD907 Approved
0.6154 Remote Similarity NPD1461 Approved
0.6154 Remote Similarity NPD908 Approved
0.6154 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6136 Remote Similarity NPD7536 Approved
0.6087 Remote Similarity NPD367 Approved
0.6078 Remote Similarity NPD3186 Phase 1
0.6038 Remote Similarity NPD342 Phase 1
0.5909 Remote Similarity NPD9453 Phase 3
0.5882 Remote Similarity NPD7348 Clinical (unspecified phase)
0.5849 Remote Similarity NPD615 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8988 Clinical (unspecified phase)
0.5763 Remote Similarity NPD371 Approved
0.5763 Remote Similarity NPD7909 Approved
0.5714 Remote Similarity NPD3211 Approved
0.5667 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5652 Remote Similarity NPD9426 Discontinued

Structure

External Identifiers

PubChem CID   19800
ChEMBL   CHEMBL3183262
ZINC  

Physicochemical Properties

Molecular Weight:  186.20
ALogP:  -1.869
MLogP:  2.67
XLogP:  5.131
# Rotatable Bonds:  12
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  13

Download Data

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