Natural Product: NPC266979

Natural Product ID:  NPC266979
Common Name:   4-Methylpent-3-En-2-One
IUPAC Name:   4-methylpent-3-en-2-one
Synonyms:  
Molecular Formula:   C6H10O
Standard InCHIKey:  SHOJXDKTYKFBRD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3
Canonical SMILES:  CC(=CC(=O)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
NPO14048 Cryptotaenia japonica Species Apiaceae Eukaryota TCM_Taiwan*
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24657864]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[17314143]
NPO28777 Ardisiae japonicae NA NA NA HerDing*
NPO29209 Litchi chinensis Species Sapindaceae Eukaryota HerDing*
NPO6170 Caulis akebiae NA NA NA TCMSP*
NPO29641 Rhododendri daurici folium NA NA NA TCMSP*
NPO29575 Ardisiae japonicae herba NA NA NA TCMSP*
NPO29598 Mahoniae caulis NA NA NA TCMSP*
NPO26378 Bistorta manshuriensis Species Polygonaceae Eukaryota TM-MC*
NPO23213 Bistorta officinalis Species Polygonaceae Eukaryota TM-MC*
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota TCMID*
NPO29209 Litchi chinensis Species Sapindaceae Eukaryota TCMID*
NPO28777 Ardisiae japonicae NA NA NA TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 254.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 570.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54947.7 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 1949.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4327.7 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency 87.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8057.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 48557.7 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 NPC266979 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
0.9677 High Similarity NPC12889
0.9375 High Similarity NPC269641
0.8108 Intermediate Similarity NPC111474
0.8 Intermediate Similarity NPC38497
0.7778 Intermediate Similarity NPC254764
0.7778 Intermediate Similarity NPC185839
0.7568 Intermediate Similarity NPC180840
0.75 Intermediate Similarity NPC301972
0.75 Intermediate Similarity NPC216921
0.75 Intermediate Similarity NPC292463
0.7368 Intermediate Similarity NPC217923
0.7317 Intermediate Similarity NPC25771
0.7317 Intermediate Similarity NPC477686
0.7222 Intermediate Similarity NPC72258
0.7179 Intermediate Similarity NPC12319
0.7179 Intermediate Similarity NPC101147
0.7179 Intermediate Similarity NPC18205
0.7143 Intermediate Similarity NPC166788
0.7143 Intermediate Similarity NPC304788
0.7143 Intermediate Similarity NPC191337
0.7027 Intermediate Similarity NPC75204
0.6977 Remote Similarity NPC100380
0.6977 Remote Similarity NPC471752
0.6977 Remote Similarity NPC8610
0.6977 Remote Similarity NPC262558
0.6905 Remote Similarity NPC471753
0.6875 Remote Similarity NPC94980
0.6857 Remote Similarity NPC273054
0.6842 Remote Similarity NPC8416
0.6842 Remote Similarity NPC24833
0.6842 Remote Similarity NPC279300
0.6765 Remote Similarity NPC155900
0.675 Remote Similarity NPC113082
0.6667 Remote Similarity NPC92863
0.6667 Remote Similarity NPC145311
0.6667 Remote Similarity NPC155880
0.6667 Remote Similarity NPC109034
0.6585 Remote Similarity NPC7754
0.6585 Remote Similarity NPC270170
0.6522 Remote Similarity NPC58970
0.6522 Remote Similarity NPC15325
0.6522 Remote Similarity NPC163984
0.6522 Remote Similarity NPC118788
0.6522 Remote Similarity NPC176819
0.6522 Remote Similarity NPC20934
0.6522 Remote Similarity NPC220191
0.6522 Remote Similarity NPC288381
0.6522 Remote Similarity NPC225974
0.6522 Remote Similarity NPC32351
0.6512 Remote Similarity NPC267514
0.6512 Remote Similarity NPC145755
0.6512 Remote Similarity NPC6963
0.6512 Remote Similarity NPC304079
0.65 Remote Similarity NPC33761
0.6383 Remote Similarity NPC22329
0.6383 Remote Similarity NPC64866
0.6364 Remote Similarity NPC270706
0.6364 Remote Similarity NPC474362
0.6364 Remote Similarity NPC474202
0.6341 Remote Similarity NPC323278
0.6341 Remote Similarity NPC8270
0.6304 Remote Similarity NPC234084
0.625 Remote Similarity NPC130923
0.625 Remote Similarity NPC46565
0.625 Remote Similarity NPC471751
0.625 Remote Similarity NPC229046
0.6222 Remote Similarity NPC87137
0.6222 Remote Similarity NPC128280
0.6222 Remote Similarity NPC308331
0.619 Remote Similarity NPC221250
0.619 Remote Similarity NPC33489
0.617 Remote Similarity NPC221467
0.617 Remote Similarity NPC228776
0.6154 Remote Similarity NPC308418
0.6136 Remote Similarity NPC106547
0.6122 Remote Similarity NPC23117
0.6122 Remote Similarity NPC37644
0.6122 Remote Similarity NPC14002
0.6122 Remote Similarity NPC268564
0.6122 Remote Similarity NPC474805
0.6122 Remote Similarity NPC296311
0.6122 Remote Similarity NPC45283
0.6087 Remote Similarity NPC324812
0.6087 Remote Similarity NPC91962
0.6047 Remote Similarity NPC67920
0.6047 Remote Similarity NPC208936
0.6047 Remote Similarity NPC298710
0.6047 Remote Similarity NPC287397
0.6 Remote Similarity NPC129710
0.6 Remote Similarity NPC110396
0.6 Remote Similarity NPC317796
0.6 Remote Similarity NPC64176
0.6 Remote Similarity NPC262789
0.6 Remote Similarity NPC288991
0.6 Remote Similarity NPC189677
0.6 Remote Similarity NPC5626
0.5957 Remote Similarity NPC477789
0.5957 Remote Similarity NPC267110
0.5952 Remote Similarity NPC56917
0.5918 Remote Similarity NPC137396
0.5918 Remote Similarity NPC191643
0.5909 Remote Similarity NPC106819
0.5882 Remote Similarity NPC275472
0.5882 Remote Similarity NPC25038
0.5882 Remote Similarity NPC297280
0.587 Remote Similarity NPC4079
0.587 Remote Similarity NPC14917
0.587 Remote Similarity NPC236355
0.5854 Remote Similarity NPC226511
0.5833 Remote Similarity NPC123965
0.5833 Remote Similarity NPC15789
0.5833 Remote Similarity NPC115959
0.5833 Remote Similarity NPC138113
0.5833 Remote Similarity NPC236338
0.5833 Remote Similarity NPC8466
0.5814 Remote Similarity NPC188596
0.58 Remote Similarity NPC295777
0.58 Remote Similarity NPC69898
0.58 Remote Similarity NPC474141
0.5789 Remote Similarity NPC63121
0.5789 Remote Similarity NPC197356
0.5789 Remote Similarity NPC144407
0.5769 Remote Similarity NPC150717
0.5769 Remote Similarity NPC473733
0.5769 Remote Similarity NPC221763
0.5745 Remote Similarity NPC471958
0.5714 Remote Similarity NPC29091
0.5714 Remote Similarity NPC182840
0.5714 Remote Similarity NPC477458
0.5714 Remote Similarity NPC30433
0.5714 Remote Similarity NPC103213
0.5714 Remote Similarity NPC200147
0.5714 Remote Similarity NPC234829
0.5714 Remote Similarity NPC27438
0.5714 Remote Similarity NPC43053
0.5714 Remote Similarity NPC255042
0.5686 Remote Similarity NPC218486
0.5686 Remote Similarity NPC474127
0.5682 Remote Similarity NPC180871
0.5682 Remote Similarity NPC88079
0.5682 Remote Similarity NPC51758
0.5682 Remote Similarity NPC108494
0.5682 Remote Similarity NPC68889
0.5682 Remote Similarity NPC187922
0.5682 Remote Similarity NPC67761
0.5682 Remote Similarity NPC209279
0.5682 Remote Similarity NPC194586
0.5676 Remote Similarity NPC60288
0.566 Remote Similarity NPC283502
0.566 Remote Similarity NPC224103
0.566 Remote Similarity NPC268185
0.566 Remote Similarity NPC299369
0.566 Remote Similarity NPC193695
0.566 Remote Similarity NPC71755
0.566 Remote Similarity NPC200831
0.5652 Remote Similarity NPC47946
0.5652 Remote Similarity NPC26600
0.5652 Remote Similarity NPC158853
0.5641 Remote Similarity NPC146507
0.5641 Remote Similarity NPC250734
0.5625 Remote Similarity NPC15912
0.5625 Remote Similarity NPC96619
0.561 Remote Similarity NPC220061

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC266979 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
0.7368 Intermediate Similarity NPD5783 Phase 3
0.6047 Remote Similarity NPD9297 Discontinued
0.6047 Remote Similarity NPD9091 Suspended
0.5957 Remote Similarity NPD4220 Pre-registration
0.5686 Remote Similarity NPD539 Approved
0.566 Remote Similarity NPD8779 Phase 3
0.5652 Remote Similarity NPD9090 Phase 3

Structure

External Identifiers

PubChem CID   8858
ChEMBL   CHEMBL3185916
ZINC  

Physicochemical Properties

Molecular Weight:  98.07
ALogP:  1.1956
MLogP:  2.01
XLogP:  1.06
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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