Natural Product: NPC88839

Natural Product ID:  NPC88839
Common Name:   Isobutanol
IUPAC Name:   2-methylpropan-1-ol
Synonyms:  
Molecular Formula:   C4H10O
Standard InCHIKey:  ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
Canonical SMILES:  OCC(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
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24305546]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TCM_Taiwan*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota TM-MC*
NPO11438 Angelica gigas Species Apiaceae Eukaryota TM-MC*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota TM-MC*
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota TM-MC*
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota TM-MC*
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota TM-MC*
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*
NPO23332.1 Dendrobium fimbriatum var. oculatum Varieties Orchidaceae Eukaryota TCMID*
NPO23768 Camellia saluenensis Species Theaceae Eukaryota TCMID*
NPO5446 Campsis flos Species Bignoniaceae Eukaryota TCMSP*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TCMSP*
NPO12588 Cornus officinalis Species Cornaceae Eukaryota TCMSP*
NPO24731 Sesami nigrum semen NA NA NA TCMSP*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 42422865.49 nM 10.1007/s00044-009-9166-z
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 8205 ug/ml 12926880
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides EC50 = 109647819.6 nM 12926880
NPT2 Others Unspecified Potency 27806.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 70488.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 69847.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 69847.1 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 NPC88839 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
0.9091 High Similarity NPC87529
0.9091 High Similarity NPC256186
0.9091 High Similarity NPC23071
0.9048 High Similarity NPC110344
0.8696 High Similarity NPC190797
0.8571 High Similarity NPC294703
0.85 High Similarity NPC311000
0.8261 Intermediate Similarity NPC94144
0.8182 Intermediate Similarity NPC299484
0.8 Intermediate Similarity NPC276332
0.8 Intermediate Similarity NPC39869
0.7826 Intermediate Similarity NPC52403
0.7826 Intermediate Similarity NPC39977
0.7692 Intermediate Similarity NPC52362
0.75 Intermediate Similarity NPC245688
0.7391 Intermediate Similarity NPC219266
0.7273 Intermediate Similarity NPC236761
0.7273 Intermediate Similarity NPC163707
0.72 Intermediate Similarity NPC275462
0.72 Intermediate Similarity NPC232554
0.72 Intermediate Similarity NPC140389
0.72 Intermediate Similarity NPC88887
0.7 Intermediate Similarity NPC2724
0.6957 Remote Similarity NPC106054
0.6923 Remote Similarity NPC560
0.6818 Remote Similarity NPC152773
0.68 Remote Similarity NPC114270
0.68 Remote Similarity NPC199270
0.6552 Remote Similarity NPC28077
0.6538 Remote Similarity NPC304786
0.6538 Remote Similarity NPC213764
0.6452 Remote Similarity NPC283682
0.6429 Remote Similarity NPC279895
0.6429 Remote Similarity NPC261397
0.6429 Remote Similarity NPC159845
0.64 Remote Similarity NPC133819
0.6296 Remote Similarity NPC128335
0.6296 Remote Similarity NPC230726
0.6296 Remote Similarity NPC252154
0.625 Remote Similarity NPC316685
0.6207 Remote Similarity NPC270334
0.6207 Remote Similarity NPC110884
0.6154 Remote Similarity NPC237965
0.6154 Remote Similarity NPC157340
0.6154 Remote Similarity NPC318912
0.6154 Remote Similarity NPC84750
0.6087 Remote Similarity NPC328688
0.6087 Remote Similarity NPC34153
0.6071 Remote Similarity NPC324353
0.6071 Remote Similarity NPC320326
0.6071 Remote Similarity NPC272307
0.6061 Remote Similarity NPC61665
0.6 Remote Similarity NPC236797
0.6 Remote Similarity NPC242117
0.6 Remote Similarity NPC147096
0.6 Remote Similarity NPC163556
0.6 Remote Similarity NPC112242
0.6 Remote Similarity NPC24506
0.6 Remote Similarity NPC225783
0.6 Remote Similarity NPC185041
0.5926 Remote Similarity NPC289974
0.5926 Remote Similarity NPC304927
0.5882 Remote Similarity NPC177022
0.5862 Remote Similarity NPC238135
0.5862 Remote Similarity NPC254685
0.5862 Remote Similarity NPC33415
0.5862 Remote Similarity NPC325345
0.5862 Remote Similarity NPC301586
0.5862 Remote Similarity NPC223195
0.5806 Remote Similarity NPC313303
0.5806 Remote Similarity NPC126915
0.5806 Remote Similarity NPC122962
0.5714 Remote Similarity NPC317724
0.5714 Remote Similarity NPC190117
0.5714 Remote Similarity NPC201132
0.5714 Remote Similarity NPC314668
0.5667 Remote Similarity NPC122768
0.5667 Remote Similarity NPC104195
0.5667 Remote Similarity NPC327718
0.5667 Remote Similarity NPC61066
0.5667 Remote Similarity NPC151140
0.5652 Remote Similarity NPC149567
0.5625 Remote Similarity NPC63121
0.5625 Remote Similarity NPC272998
0.5625 Remote Similarity NPC197356
0.5625 Remote Similarity NPC139131
0.5625 Remote Similarity NPC319034
0.5625 Remote Similarity NPC205141
0.5625 Remote Similarity NPC185538
0.5625 Remote Similarity NPC291158
0.5625 Remote Similarity NPC193062
0.5625 Remote Similarity NPC66124
0.5625 Remote Similarity NPC1748
0.5625 Remote Similarity NPC181516
0.5625 Remote Similarity NPC72324
0.56 Remote Similarity NPC61373

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC88839 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
0.85 High Similarity NPD8223 Approved
0.7273 Intermediate Similarity NPD8224 Approved
0.68 Remote Similarity NPD8225 Phase 3
0.6154 Remote Similarity NPD8226 Approved
0.5926 Remote Similarity NPD8956 Approved
0.5926 Remote Similarity NPD8231 Approved
0.5909 Remote Similarity NPD8547 Phase 2
0.5862 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8988 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8622 Discontinued
0.5806 Remote Similarity NPD8558 Approved
0.5806 Remote Similarity NPD8557 Approved
0.5714 Remote Similarity NPD57 Approved
0.5652 Remote Similarity NPD7374 Approved
0.5625 Remote Similarity NPD2272 Approved
0.5625 Remote Similarity NPD5383 Approved

Structure

External Identifiers

PubChem CID   6560
ChEMBL   CHEMBL269630
ZINC  

Physicochemical Properties

Molecular Weight:  74.07
ALogP:  0.1242
MLogP:  1.79
XLogP:  0.579
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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