Natural Product: NPC52362

Natural Product ID:  NPC52362
Common Name:   2,4-Dimethylpentan-3-Ol
IUPAC Name:   2,4-dimethylpentan-3-ol
Synonyms:  
Molecular Formula:   C7H16O
Standard InCHIKey:  BAYAKMPRFGNNFW-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3
Canonical SMILES:  OC(C(C)C)C(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
NPO7255 Pterocarpus indicus Species Fabaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 197151461.1 nM 10.1007/s00044-009-9166-z

  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 NPC52362 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
0.8846 High Similarity NPC190797
0.8214 Intermediate Similarity NPC39869
0.8214 Intermediate Similarity NPC276332
0.8077 Intermediate Similarity NPC39977
0.7778 Intermediate Similarity NPC256186
0.7778 Intermediate Similarity NPC23071
0.7778 Intermediate Similarity NPC245688
0.7692 Intermediate Similarity NPC299484
0.7692 Intermediate Similarity NPC88839
0.75 Intermediate Similarity NPC232554
0.7333 Intermediate Similarity NPC159845
0.7273 Intermediate Similarity NPC283682
0.7241 Intermediate Similarity NPC560
0.7143 Intermediate Similarity NPC87529
0.7097 Intermediate Similarity NPC110884
0.7037 Intermediate Similarity NPC110344
0.6923 Remote Similarity NPC163707
0.6897 Remote Similarity NPC88887
0.6897 Remote Similarity NPC140389
0.6857 Remote Similarity NPC61665
0.6786 Remote Similarity NPC52403
0.6667 Remote Similarity NPC106054
0.6667 Remote Similarity NPC252154
0.6667 Remote Similarity NPC122962
0.6667 Remote Similarity NPC294703
0.6667 Remote Similarity NPC177022
0.6552 Remote Similarity NPC94144
0.6552 Remote Similarity NPC114270
0.6538 Remote Similarity NPC311000
0.65 Remote Similarity NPC144891
0.6471 Remote Similarity NPC319034
0.6471 Remote Similarity NPC72324
0.6471 Remote Similarity NPC193062
0.6471 Remote Similarity NPC66124
0.6471 Remote Similarity NPC1748
0.6341 Remote Similarity NPC215358
0.6333 Remote Similarity NPC275462
0.6316 Remote Similarity NPC221022
0.625 Remote Similarity NPC325345
0.625 Remote Similarity NPC279895
0.619 Remote Similarity NPC473914
0.6176 Remote Similarity NPC267243
0.6111 Remote Similarity NPC97967
0.6098 Remote Similarity NPC319680
0.6061 Remote Similarity NPC270334
0.6047 Remote Similarity NPC84030
0.6047 Remote Similarity NPC198540
0.6047 Remote Similarity NPC147343
0.6047 Remote Similarity NPC223468
0.6047 Remote Similarity NPC176309
0.6047 Remote Similarity NPC287550
0.6 Remote Similarity NPC157340
0.6 Remote Similarity NPC91093
0.6 Remote Similarity NPC199270
0.5946 Remote Similarity NPC474392
0.5946 Remote Similarity NPC328441
0.5946 Remote Similarity NPC474914
0.5938 Remote Similarity NPC272307
0.5938 Remote Similarity NPC320326
0.5926 Remote Similarity NPC152773
0.5897 Remote Similarity NPC222792
0.5897 Remote Similarity NPC316217
0.5882 Remote Similarity NPC163556
0.5882 Remote Similarity NPC147096
0.5882 Remote Similarity NPC112242
0.5882 Remote Similarity NPC24506
0.5882 Remote Similarity NPC236797
0.5882 Remote Similarity NPC225783
0.5882 Remote Similarity NPC185041
0.5862 Remote Similarity NPC219266
0.5806 Remote Similarity NPC213764
0.5806 Remote Similarity NPC307594
0.5758 Remote Similarity NPC287782
0.5758 Remote Similarity NPC301586
0.5758 Remote Similarity NPC33415
0.5758 Remote Similarity NPC223195
0.575 Remote Similarity NPC160261
0.575 Remote Similarity NPC469759
0.5714 Remote Similarity NPC236761
0.5714 Remote Similarity NPC182541
0.5714 Remote Similarity NPC149070
0.5714 Remote Similarity NPC127074
0.5714 Remote Similarity NPC126915
0.5714 Remote Similarity NPC197207
0.5714 Remote Similarity NPC187058
0.5676 Remote Similarity NPC316685

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC52362 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
0.6923 Remote Similarity NPD8224 Approved
0.6552 Remote Similarity NPD8225 Phase 3
0.6538 Remote Similarity NPD8223 Approved
0.625 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6047 Remote Similarity NPD384 Approved
0.6047 Remote Similarity NPD385 Approved
0.6 Remote Similarity NPD8226 Approved
0.5806 Remote Similarity NPD8956 Approved
0.5758 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5714 Remote Similarity NPD8814 Phase 3

Structure

External Identifiers

PubChem CID   11752
ChEMBL   CHEMBL2260956
ZINC  

Physicochemical Properties

Molecular Weight:  116.12
ALogP:  0.6351
MLogP:  2.12
XLogP:  1.694
# Rotatable Bonds:  7
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  8

Download Data

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