Natural Product: NPC269641

Natural Product ID:  NPC269641
Common Name:   (E)-3-Methylpent-3-En-2-One
IUPAC Name:   (E)-3-methylpent-3-en-2-one
Synonyms:  
Molecular Formula:   C6H10O
Standard InCHIKey:  ZAMCMCQRTZKGDX-SNAWJCMRSA-N
Standard InCHI:  InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3/b5-4+
Canonical SMILES:  C/C=C(/C(=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
NPO26650 Terminalia chebula Species Combretaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 776.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2730.6 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 NPC269641 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
0.9375 High Similarity NPC266979
0.9091 High Similarity NPC12889
0.8649 High Similarity NPC111474
0.8333 Intermediate Similarity NPC254764
0.8056 Intermediate Similarity NPC38497
0.8 Intermediate Similarity NPC216921
0.7838 Intermediate Similarity NPC185839
0.7805 Intermediate Similarity NPC477686
0.7692 Intermediate Similarity NPC101147
0.7632 Intermediate Similarity NPC180840
0.7619 Intermediate Similarity NPC191337
0.7619 Intermediate Similarity NPC166788
0.7561 Intermediate Similarity NPC292463
0.7561 Intermediate Similarity NPC301972
0.7442 Intermediate Similarity NPC471752
0.7436 Intermediate Similarity NPC217923
0.7381 Intermediate Similarity NPC471753
0.7381 Intermediate Similarity NPC25771
0.7368 Intermediate Similarity NPC24833
0.7353 Intermediate Similarity NPC155900
0.7297 Intermediate Similarity NPC72258
0.725 Intermediate Similarity NPC18205
0.725 Intermediate Similarity NPC12319
0.725 Intermediate Similarity NPC113082
0.7222 Intermediate Similarity NPC304788
0.7222 Intermediate Similarity NPC109034
0.7111 Intermediate Similarity NPC145311
0.7105 Intermediate Similarity NPC75204
0.7045 Intermediate Similarity NPC8610
0.7045 Intermediate Similarity NPC262558
0.7045 Intermediate Similarity NPC100380
0.697 Remote Similarity NPC94980
0.6957 Remote Similarity NPC163984
0.6957 Remote Similarity NPC58970
0.6957 Remote Similarity NPC15325
0.6957 Remote Similarity NPC118788
0.6957 Remote Similarity NPC176819
0.6957 Remote Similarity NPC220191
0.6944 Remote Similarity NPC273054
0.6923 Remote Similarity NPC8416
0.6923 Remote Similarity NPC279300
0.6809 Remote Similarity NPC22329
0.675 Remote Similarity NPC92863
0.675 Remote Similarity NPC130923
0.675 Remote Similarity NPC155880
0.6667 Remote Similarity NPC270170
0.6667 Remote Similarity NPC471751
0.6667 Remote Similarity NPC7754
0.6596 Remote Similarity NPC225974
0.6596 Remote Similarity NPC221467
0.6596 Remote Similarity NPC228776
0.6596 Remote Similarity NPC32351
0.6591 Remote Similarity NPC145755
0.6591 Remote Similarity NPC267514
0.6585 Remote Similarity NPC33761
0.6531 Remote Similarity NPC23117
0.6531 Remote Similarity NPC37644
0.6531 Remote Similarity NPC474805
0.6531 Remote Similarity NPC296311
0.6522 Remote Similarity NPC324812
0.6458 Remote Similarity NPC64866
0.6429 Remote Similarity NPC323278
0.6429 Remote Similarity NPC8270
0.6327 Remote Similarity NPC191643
0.6327 Remote Similarity NPC137396
0.6327 Remote Similarity NPC46565
0.6327 Remote Similarity NPC229046
0.6304 Remote Similarity NPC87137
0.6279 Remote Similarity NPC33489
0.6279 Remote Similarity NPC221250
0.625 Remote Similarity NPC20934
0.625 Remote Similarity NPC15789
0.625 Remote Similarity NPC236338
0.625 Remote Similarity NPC288381
0.6222 Remote Similarity NPC106547
0.6222 Remote Similarity NPC304079
0.6222 Remote Similarity NPC6963
0.62 Remote Similarity NPC14002
0.62 Remote Similarity NPC268564
0.62 Remote Similarity NPC45283
0.617 Remote Similarity NPC91962
0.6154 Remote Similarity NPC150717
0.6136 Remote Similarity NPC67920
0.6136 Remote Similarity NPC287397
0.6136 Remote Similarity NPC298710
0.6136 Remote Similarity NPC208936
0.6122 Remote Similarity NPC234829
0.6122 Remote Similarity NPC43053
0.6098 Remote Similarity NPC220061
0.6087 Remote Similarity NPC110396
0.6087 Remote Similarity NPC474202
0.6087 Remote Similarity NPC474362
0.6087 Remote Similarity NPC270706
0.6078 Remote Similarity NPC129710
0.6078 Remote Similarity NPC5626
0.6078 Remote Similarity NPC317796
0.6078 Remote Similarity NPC189677
0.6078 Remote Similarity NPC474127
0.6042 Remote Similarity NPC477789
0.6042 Remote Similarity NPC267110
0.6042 Remote Similarity NPC234084
0.6038 Remote Similarity NPC283502
0.6038 Remote Similarity NPC268185
0.6038 Remote Similarity NPC71755
0.6 Remote Similarity NPC106819
0.5962 Remote Similarity NPC275472
0.5962 Remote Similarity NPC173157
0.5962 Remote Similarity NPC297280
0.5957 Remote Similarity NPC14917
0.5957 Remote Similarity NPC128280
0.5957 Remote Similarity NPC4079
0.5957 Remote Similarity NPC308331
0.5957 Remote Similarity NPC236355
0.5946 Remote Similarity NPC8466
0.5926 Remote Similarity NPC311852
0.5926 Remote Similarity NPC281195
0.5918 Remote Similarity NPC474391
0.5897 Remote Similarity NPC144407
0.5882 Remote Similarity NPC474141
0.5882 Remote Similarity NPC168521
0.5882 Remote Similarity NPC69898
0.5882 Remote Similarity NPC295777
0.5854 Remote Similarity NPC308418
0.5849 Remote Similarity NPC221763
0.5849 Remote Similarity NPC473733
0.5833 Remote Similarity NPC471958
0.5818 Remote Similarity NPC96551
0.5818 Remote Similarity NPC285594
0.5818 Remote Similarity NPC473494
0.5814 Remote Similarity NPC200147
0.58 Remote Similarity NPC30433
0.58 Remote Similarity NPC477458
0.58 Remote Similarity NPC27438
0.5778 Remote Similarity NPC187922
0.5769 Remote Similarity NPC322461
0.5769 Remote Similarity NPC218486
0.5769 Remote Similarity NPC100809
0.5769 Remote Similarity NPC209431
0.5769 Remote Similarity NPC300121
0.575 Remote Similarity NPC146507
0.5745 Remote Similarity NPC158853
0.5741 Remote Similarity NPC224103
0.5741 Remote Similarity NPC299369
0.5741 Remote Similarity NPC192843
0.5741 Remote Similarity NPC193695
0.5741 Remote Similarity NPC200831
0.5741 Remote Similarity NPC281230
0.5714 Remote Similarity NPC25853
0.5714 Remote Similarity NPC122212
0.5714 Remote Similarity NPC137419
0.5714 Remote Similarity NPC79756
0.5682 Remote Similarity NPC56917
0.5682 Remote Similarity NPC123357
0.5676 Remote Similarity NPC262789
0.5676 Remote Similarity NPC64176
0.5676 Remote Similarity NPC288991
0.566 Remote Similarity NPC25038
0.566 Remote Similarity NPC188789
0.5636 Remote Similarity NPC320421
0.5636 Remote Similarity NPC308108
0.5636 Remote Similarity NPC266295
0.5636 Remote Similarity NPC94991
0.5636 Remote Similarity NPC189700
0.5636 Remote Similarity NPC139056
0.5636 Remote Similarity NPC60772
0.5636 Remote Similarity NPC170799
0.5636 Remote Similarity NPC30215
0.5625 Remote Similarity NPC22098
0.5625 Remote Similarity NPC195246
0.5625 Remote Similarity NPC276009
0.5614 Remote Similarity NPC151648
0.5614 Remote Similarity NPC228574
0.5614 Remote Similarity NPC260573
0.5614 Remote Similarity NPC64985
0.5614 Remote Similarity NPC97322
0.5614 Remote Similarity NPC294304
0.56 Remote Similarity NPC275316
0.56 Remote Similarity NPC27264

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC269641 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
0.7436 Intermediate Similarity NPD5783 Phase 3
0.6136 Remote Similarity NPD9091 Suspended
0.6136 Remote Similarity NPD9297 Discontinued
0.5769 Remote Similarity NPD539 Approved
0.5745 Remote Similarity NPD9090 Phase 3
0.5741 Remote Similarity NPD8779 Phase 3
0.5714 Remote Similarity NPD4220 Pre-registration
0.5652 Remote Similarity NPD9411 Phase 1
0.5636 Remote Similarity NPD287 Approved

Structure

External Identifiers

PubChem CID   5364579
ChEMBL   CHEMBL3184903
ZINC  

Physicochemical Properties

Molecular Weight:  98.07
ALogP:  1.0998
MLogP:  2.01
XLogP:  1.179
# Rotatable Bonds:  4
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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