Natural Product: NPC87529

Natural Product ID:  NPC87529
Common Name:   2-Methylpropane-1,3-Diol
IUPAC Name:   2-methylpropane-1,3-diol
Synonyms:  
Molecular Formula:   C4H10O2
Standard InCHIKey:  QWGRWMMWNDWRQN-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3
Canonical SMILES:  OCC(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
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*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 65678.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2330.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 207.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 58536.2 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 NPC87529 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
0.913 High Similarity NPC94144
0.9091 High Similarity NPC88839
0.8333 Intermediate Similarity NPC23071
0.8333 Intermediate Similarity NPC256186
0.8261 Intermediate Similarity NPC110344
0.8182 Intermediate Similarity NPC236761
0.8 Intermediate Similarity NPC190797
0.8 Intermediate Similarity NPC88887
0.7826 Intermediate Similarity NPC294703
0.7727 Intermediate Similarity NPC311000
0.75 Intermediate Similarity NPC299484
0.75 Intermediate Similarity NPC219266
0.7407 Intermediate Similarity NPC39869
0.7407 Intermediate Similarity NPC276332
0.7308 Intermediate Similarity NPC140389
0.72 Intermediate Similarity NPC39977
0.72 Intermediate Similarity NPC52403
0.7143 Intermediate Similarity NPC52362
0.6923 Remote Similarity NPC157340
0.6923 Remote Similarity NPC199270
0.6923 Remote Similarity NPC114270
0.6923 Remote Similarity NPC245688
0.6786 Remote Similarity NPC320326
0.6667 Remote Similarity NPC275462
0.6667 Remote Similarity NPC163707
0.6667 Remote Similarity NPC232554
0.6667 Remote Similarity NPC213764
0.6667 Remote Similarity NPC304786
0.6552 Remote Similarity NPC33415
0.6552 Remote Similarity NPC301586
0.6452 Remote Similarity NPC313303
0.6429 Remote Similarity NPC230726
0.6429 Remote Similarity NPC128335
0.6429 Remote Similarity NPC560
0.64 Remote Similarity NPC106054
0.6364 Remote Similarity NPC2724
0.6364 Remote Similarity NPC316685
0.6333 Remote Similarity NPC270334
0.6296 Remote Similarity NPC318912
0.6296 Remote Similarity NPC84750
0.6296 Remote Similarity NPC237965
0.625 Remote Similarity NPC152773
0.6207 Remote Similarity NPC272307
0.6129 Remote Similarity NPC28077
0.6071 Remote Similarity NPC82694
0.6061 Remote Similarity NPC283682
0.6 Remote Similarity NPC238135
0.6 Remote Similarity NPC159845
0.6 Remote Similarity NPC261397
0.6 Remote Similarity NPC279895
0.5938 Remote Similarity NPC127074
0.5938 Remote Similarity NPC197207
0.5938 Remote Similarity NPC187058
0.5938 Remote Similarity NPC149070
0.5938 Remote Similarity NPC182541
0.5926 Remote Similarity NPC133819
0.5882 Remote Similarity NPC191084
0.5882 Remote Similarity NPC250870
0.5882 Remote Similarity NPC168052
0.5862 Remote Similarity NPC201132
0.5862 Remote Similarity NPC190117
0.5862 Remote Similarity NPC252154
0.5862 Remote Similarity NPC314668
0.5862 Remote Similarity NPC317724
0.5833 Remote Similarity NPC149567
0.5806 Remote Similarity NPC110884
0.5806 Remote Similarity NPC327718
0.5806 Remote Similarity NPC104195
0.5806 Remote Similarity NPC61066
0.5806 Remote Similarity NPC122768
0.5806 Remote Similarity NPC151140
0.5714 Remote Similarity NPC313405
0.5714 Remote Similarity NPC61665
0.5676 Remote Similarity NPC316217
0.5676 Remote Similarity NPC222792
0.5667 Remote Similarity NPC324353
0.5625 Remote Similarity NPC242117
0.5625 Remote Similarity NPC198126
0.5625 Remote Similarity NPC236797
0.5625 Remote Similarity NPC24506
0.5625 Remote Similarity NPC241404
0.5625 Remote Similarity NPC185041
0.5625 Remote Similarity NPC163556
0.5625 Remote Similarity NPC147096
0.5625 Remote Similarity NPC225783
0.5625 Remote Similarity NPC112242
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 NPC87529 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
0.6923 Remote Similarity NPD8225 Phase 3
0.6923 Remote Similarity NPD8226 Approved
0.6667 Remote Similarity NPD8224 Approved
0.6552 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6452 Remote Similarity NPD8558 Approved
0.6452 Remote Similarity NPD8557 Approved
0.6071 Remote Similarity NPD8207 Approved
0.5938 Remote Similarity NPD8814 Phase 3
0.5882 Remote Similarity NPD9112 Discontinued
0.5862 Remote Similarity NPD57 Approved
0.5833 Remote Similarity NPD7374 Approved
0.5625 Remote Similarity NPD8618 Approved

Structure

External Identifiers

PubChem CID   75103
ChEMBL   CHEMBL3183047
ZINC  

Physicochemical Properties

Molecular Weight:  90.07
ALogP:  -0.764
MLogP:  1.68
XLogP:  -0.553
# Rotatable Bonds:  5
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  6

Download Data

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