Natural Product: NPC28077

Natural Product ID:  NPC28077
Common Name:   3-Methylbut-3-En-1-Ol
IUPAC Name:   3-methylbut-3-en-1-ol
Synonyms:  
Molecular Formula:   C5H10O
Standard InCHIKey:  CPJRRXSHAYUTGL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
Canonical SMILES:  CC(=C)CCO
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
NPO2592 Dactylosporangium salmoneum Species Micromonosporaceae Bacteria UNPD*
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO11680 Strychnos brachiata Species Loganiaceae Eukaryota UNPD*
NPO25443 Citrus reticulata Species Rutaceae Eukaryota TCMSP*
NPO28276 Artemisia argyi Species Asteraceae Eukaryota TM-MC*
NPO10492 Artemisia montana Species Asteraceae Eukaryota TM-MC*
NPO25094 Artemisia princeps Species Asteraceae Eukaryota TM-MC*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61130.6 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 NPC28077 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
0.7576 Intermediate Similarity NPC63121
0.7576 Intermediate Similarity NPC197356
0.697 Remote Similarity NPC242117
0.6944 Remote Similarity NPC314319
0.6944 Remote Similarity NPC79544
0.6857 Remote Similarity NPC81989
0.6786 Remote Similarity NPC294703
0.6757 Remote Similarity NPC315093
0.6667 Remote Similarity NPC23071
0.6667 Remote Similarity NPC256186
0.6579 Remote Similarity NPC34873
0.6579 Remote Similarity NPC40434
0.6552 Remote Similarity NPC110344
0.6552 Remote Similarity NPC88839
0.641 Remote Similarity NPC29091
0.641 Remote Similarity NPC255042
0.641 Remote Similarity NPC182840
0.641 Remote Similarity NPC103213
0.6389 Remote Similarity NPC250734
0.6333 Remote Similarity NPC52403
0.6279 Remote Similarity NPC165651
0.6279 Remote Similarity NPC140501
0.6279 Remote Similarity NPC210560
0.6279 Remote Similarity NPC24824
0.6279 Remote Similarity NPC87439
0.6216 Remote Similarity NPC58957
0.619 Remote Similarity NPC116934
0.6129 Remote Similarity NPC245688
0.6129 Remote Similarity NPC87529
0.6129 Remote Similarity NPC94144
0.6098 Remote Similarity NPC269823
0.6071 Remote Similarity NPC311000
0.6061 Remote Similarity NPC39869
0.6061 Remote Similarity NPC276332
0.6 Remote Similarity NPC299484
0.6 Remote Similarity NPC219266
0.6 Remote Similarity NPC306850
0.5952 Remote Similarity NPC256766
0.5952 Remote Similarity NPC46248
0.5952 Remote Similarity NPC213538
0.5952 Remote Similarity NPC249801
0.5938 Remote Similarity NPC88887
0.5938 Remote Similarity NPC190797
0.5938 Remote Similarity NPC275462
0.5938 Remote Similarity NPC232554
0.5909 Remote Similarity NPC160628
0.5897 Remote Similarity NPC174396
0.587 Remote Similarity NPC62755
0.5854 Remote Similarity NPC56917
0.5833 Remote Similarity NPC35756
0.5814 Remote Similarity NPC252978
0.5814 Remote Similarity NPC269862
0.5806 Remote Similarity NPC39977
0.5758 Remote Similarity NPC560
0.5745 Remote Similarity NPC20934
0.5745 Remote Similarity NPC474460
0.5745 Remote Similarity NPC288381
0.5745 Remote Similarity NPC225974
0.5714 Remote Similarity NPC188596
0.5682 Remote Similarity NPC138935
0.5682 Remote Similarity NPC108195
0.5641 Remote Similarity NPC213767
0.5625 Remote Similarity NPC199270
0.5625 Remote Similarity NPC306009
0.5625 Remote Similarity NPC473672
0.5625 Remote Similarity NPC474495
0.561 Remote Similarity NPC15934

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC28077 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
0.6279 Remote Similarity NPD4265 Approved
0.6071 Remote Similarity NPD8223 Approved

Structure

External Identifiers

PubChem CID   12988
ChEMBL   CHEMBL3561140
ZINC  

Physicochemical Properties

Molecular Weight:  86.07
ALogP:  0.9608
MLogP:  1.9
XLogP:  0.547
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# 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