Natural Product: NPC96619

Natural Product ID:  NPC96619
Common Name:   2-Methylbuta-1,3-Diene
IUPAC Name:   2-methylbuta-1,3-diene
Synonyms:  
Molecular Formula:   C5H8
Standard InCHIKey:  RRHGJUQNOFWUDK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3
Canonical SMILES:  C=CC(=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
NPO13879 Humulus lupulus Species Cannabaceae Eukaryota TM-MC*

  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 = 39810.7 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 12589.3 nM PubChem BioAssay data set
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 5 nM PubChem BioAssay data set
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 3060.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34341.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 68519.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 15339.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54427.3 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 3088.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9767.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1534 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21667.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24311.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6106.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27278.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 38.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8705.4 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 NPC96619 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
0.8095 Intermediate Similarity NPC225855
0.7727 Intermediate Similarity NPC178306
0.7692 Intermediate Similarity NPC288991
0.7692 Intermediate Similarity NPC262789
0.7692 Intermediate Similarity NPC64176
0.7619 Intermediate Similarity NPC33192
0.7407 Intermediate Similarity NPC138113
0.7143 Intermediate Similarity NPC60288
0.6538 Remote Similarity NPC88325
0.6452 Remote Similarity NPC173592
0.6452 Remote Similarity NPC305759
0.6452 Remote Similarity NPC99088
0.6333 Remote Similarity NPC206088
0.6333 Remote Similarity NPC66577
0.6296 Remote Similarity NPC266144
0.6296 Remote Similarity NPC287191
0.6296 Remote Similarity NPC266539
0.6296 Remote Similarity NPC31891
0.6207 Remote Similarity NPC123965
0.6207 Remote Similarity NPC115959
0.6071 Remote Similarity NPC10183
0.6061 Remote Similarity NPC282119
0.5926 Remote Similarity NPC38513
0.5862 Remote Similarity NPC76765
0.5862 Remote Similarity NPC138325
0.5862 Remote Similarity NPC179103
0.5806 Remote Similarity NPC3649
0.5806 Remote Similarity NPC471327
0.5806 Remote Similarity NPC100879
0.5769 Remote Similarity NPC142438
0.5714 Remote Similarity NPC45727
0.5714 Remote Similarity NPC48638
0.5667 Remote Similarity NPC34671
0.5625 Remote Similarity NPC213749
0.5625 Remote Similarity NPC13217
0.5625 Remote Similarity NPC266979

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC96619 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
0.6154 Remote Similarity NPD8834 Discontinued

Structure

External Identifiers

PubChem CID   6557
ChEMBL   CHEMBL1566132
ZINC  

Physicochemical Properties

Molecular Weight:  68.06
ALogP:  1.8614
MLogP:  2.01
XLogP:  2.348
# Rotatable Bonds:  2
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  5

Download Data

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