Natural Product: NPC328688

Natural Product ID:  NPC328688
Common Name:   2-Methoxy-2-Methylpropane
IUPAC Name:   2-methoxy-2-methylpropane
Synonyms:  
Molecular Formula:   C5H12O
Standard InCHIKey:  BZLVMXJERCGZMT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
Canonical SMILES:  COC(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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 17782.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1689 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 59929.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33.4 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 NPC328688 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
0.7895 Intermediate Similarity NPC152773
0.7143 Intermediate Similarity NPC106054
0.6364 Remote Similarity NPC61373
0.619 Remote Similarity NPC211453
0.6087 Remote Similarity NPC110344
0.6087 Remote Similarity NPC88839
0.6087 Remote Similarity NPC83726
0.6087 Remote Similarity NPC299484
0.6087 Remote Similarity NPC83723
0.6 Remote Similarity NPC35155
0.6 Remote Similarity NPC190797
0.5909 Remote Similarity NPC163707
0.5909 Remote Similarity NPC43196
0.5909 Remote Similarity NPC147212
0.5909 Remote Similarity NPC327092
0.5862 Remote Similarity NPC228727
0.5833 Remote Similarity NPC39977
0.5833 Remote Similarity NPC133819
0.5833 Remote Similarity NPC208021
0.5833 Remote Similarity NPC8187
0.5769 Remote Similarity NPC201132
0.5769 Remote Similarity NPC127134
0.5652 Remote Similarity NPC141986
0.5652 Remote Similarity NPC294703
0.56 Remote Similarity NPC58351
0.56 Remote Similarity NPC87529
0.56 Remote Similarity NPC256186
0.56 Remote Similarity NPC84750
0.56 Remote Similarity NPC110107
0.56 Remote Similarity NPC245688
0.56 Remote Similarity NPC91093
0.56 Remote Similarity NPC23071
0.56 Remote Similarity NPC94144
0.56 Remote Similarity NPC8368

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC328688 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
0.6842 Remote Similarity NPD8547 Phase 2
0.6538 Remote Similarity NPD8970 Approved
0.6538 Remote Similarity NPD125 Approved
0.6 Remote Similarity NPD8956 Approved
0.5909 Remote Similarity NPD8224 Approved
0.5769 Remote Similarity NPD8989 Approved
0.5714 Remote Similarity NPD9191 Approved

Structure

External Identifiers

PubChem CID   15413
ChEMBL   CHEMBL1452799
ZINC  

Physicochemical Properties

Molecular Weight:  88.09
ALogP:  0.9818
MLogP:  1.9
XLogP:  1.32
# Rotatable Bonds:  5
Polar Surface Area:  9.23
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  6

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs