Natural Product: NPC23071

Natural Product ID:  NPC23071
Common Name:   2-Methylbutan-1-Ol
IUPAC Name:   2-methylbutan-1-ol
Synonyms:  
Molecular Formula:   C5H12O
Standard InCHIKey:  QPRQEDXDYOZYLA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Canonical SMILES:  CCC(CO)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
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota TM-MC*
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota TM-MC*
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota TM-MC*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TCMID*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TCMID*
NPO2204 Lindera megaphylla Species Lauraceae Eukaryota TCMID*
NPO11411 Gossypium herbaceum Species Malvaceae Eukaryota TCMID*
NPO25645 Flos lonicerae Species Lycaenidae Eukaryota TCMID*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota TCM_Taiwan*
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota HerDing*
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO21658 Saccharomyces cerevisiae Species Saccharomycetaceae Eukaryota PMID[24678285]
NPO2204 Lindera megaphylla Species Lauraceae Eukaryota HerDing*
NPO25645 Flos lonicerae Species Lycaenidae Eukaryota HerDing*
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota TM-MC*
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 111480780.3 nM 10.1007/s00044-009-9166-z
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 60350.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 677.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9688.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 968.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30247.1 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 NPC23071 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 NPC256186
0.9091 High Similarity NPC88839
0.88 High Similarity NPC276332
0.88 High Similarity NPC39869
0.875 High Similarity NPC190797
0.8636 High Similarity NPC294703
0.8333 Intermediate Similarity NPC87529
0.8261 Intermediate Similarity NPC110344
0.7917 Intermediate Similarity NPC52403
0.7778 Intermediate Similarity NPC52362
0.7727 Intermediate Similarity NPC311000
0.76 Intermediate Similarity NPC245688
0.76 Intermediate Similarity NPC94144
0.75 Intermediate Similarity NPC299484
0.75 Intermediate Similarity NPC219266
0.7308 Intermediate Similarity NPC88887
0.7308 Intermediate Similarity NPC275462
0.7308 Intermediate Similarity NPC232554
0.72 Intermediate Similarity NPC39977
0.7097 Intermediate Similarity NPC283682
0.7083 Intermediate Similarity NPC106054
0.7037 Intermediate Similarity NPC560
0.6923 Remote Similarity NPC199270
0.6875 Remote Similarity NPC316685
0.6667 Remote Similarity NPC28077
0.6667 Remote Similarity NPC236761
0.6667 Remote Similarity NPC163707
0.6667 Remote Similarity NPC140389
0.6667 Remote Similarity NPC61665
0.6667 Remote Similarity NPC213764
0.6552 Remote Similarity NPC159845
0.6552 Remote Similarity NPC279895
0.6471 Remote Similarity NPC177022
0.6429 Remote Similarity NPC128335
0.6429 Remote Similarity NPC252154
0.6429 Remote Similarity NPC190117
0.6364 Remote Similarity NPC2724
0.6333 Remote Similarity NPC110884
0.6333 Remote Similarity NPC151140
0.6333 Remote Similarity NPC122768
0.6333 Remote Similarity NPC104195
0.6333 Remote Similarity NPC61066
0.6296 Remote Similarity NPC114270
0.625 Remote Similarity NPC152773
0.6207 Remote Similarity NPC324353
0.6207 Remote Similarity NPC320326
0.6129 Remote Similarity NPC147096
0.6129 Remote Similarity NPC236797
0.6129 Remote Similarity NPC185041
0.6129 Remote Similarity NPC24506
0.6129 Remote Similarity NPC163556
0.6129 Remote Similarity NPC112242
0.6129 Remote Similarity NPC225783
0.6111 Remote Similarity NPC221022
0.6111 Remote Similarity NPC222792
0.6111 Remote Similarity NPC316217
0.6071 Remote Similarity NPC304927
0.6071 Remote Similarity NPC304786
0.6071 Remote Similarity NPC289974
0.6 Remote Similarity NPC281943
0.6 Remote Similarity NPC238135
0.6 Remote Similarity NPC317739
0.6 Remote Similarity NPC325345
0.6 Remote Similarity NPC261397
0.6 Remote Similarity NPC301586
0.6 Remote Similarity NPC33415
0.5938 Remote Similarity NPC122962
0.5938 Remote Similarity NPC280532
0.5938 Remote Similarity NPC126915
0.5926 Remote Similarity NPC133819
0.5862 Remote Similarity NPC230726
0.5806 Remote Similarity NPC270334
0.5769 Remote Similarity NPC61373
0.5758 Remote Similarity NPC205141
0.5758 Remote Similarity NPC139131
0.5758 Remote Similarity NPC185538
0.5758 Remote Similarity NPC272998
0.5758 Remote Similarity NPC181516
0.5758 Remote Similarity NPC1748
0.5758 Remote Similarity NPC319034
0.5758 Remote Similarity NPC193062
0.5758 Remote Similarity NPC66124
0.5758 Remote Similarity NPC291158
0.5758 Remote Similarity NPC72324
0.5714 Remote Similarity NPC318912
0.5714 Remote Similarity NPC157340
0.5714 Remote Similarity NPC237965
0.5714 Remote Similarity NPC84750
0.5667 Remote Similarity NPC272307
0.5625 Remote Similarity NPC242117
0.5625 Remote Similarity NPC198126
0.5625 Remote Similarity NPC21374
0.56 Remote Similarity NPC34153
0.56 Remote Similarity NPC328688

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC23071 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
0.7727 Intermediate Similarity NPD8223 Approved
0.6667 Remote Similarity NPD8224 Approved
0.6429 Remote Similarity NPD57 Approved
0.6296 Remote Similarity NPD8225 Phase 3
0.6129 Remote Similarity NPD8794 Clinical (unspecified phase)
0.6071 Remote Similarity NPD8956 Approved
0.6 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5758 Remote Similarity NPD2272 Approved
0.5758 Remote Similarity NPD5383 Approved
0.5714 Remote Similarity NPD8226 Approved
0.5625 Remote Similarity NPD8618 Approved

Structure

External Identifiers

PubChem CID   8723
ChEMBL   CHEMBL451923
ZINC  

Physicochemical Properties

Molecular Weight:  88.09
ALogP:  -0.552
MLogP:  1.9
XLogP:  1.148
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs