Natural Product: NPC65353

Natural Product ID:  NPC65353
Common Name:   Butyl Prop-2-Enoate
IUPAC Name:   butyl prop-2-enoate
Synonyms:  
Molecular Formula:   C7H12O2
Standard InCHIKey:  CQEYYJKEWSMYFG-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
Canonical SMILES:  CCCCOC(=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
NPO29551 Mori fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 63095.7 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 2238.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61245.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 56571.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21730.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 17889.5 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 NPC65353 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
0.8824 High Similarity NPC63354
0.8421 Intermediate Similarity NPC281043
0.8 Intermediate Similarity NPC41409
0.7949 Intermediate Similarity NPC203382
0.7692 Intermediate Similarity NPC147824
0.75 Intermediate Similarity NPC297608
0.75 Intermediate Similarity NPC250954
0.7317 Intermediate Similarity NPC159773
0.725 Intermediate Similarity NPC298413
0.7209 Intermediate Similarity NPC312547
0.7143 Intermediate Similarity NPC57923
0.7105 Intermediate Similarity NPC122676
0.7045 Intermediate Similarity NPC172042
0.697 Remote Similarity NPC3693
0.6818 Remote Similarity NPC51329
0.6809 Remote Similarity NPC15789
0.6809 Remote Similarity NPC275316
0.6765 Remote Similarity NPC166804
0.6739 Remote Similarity NPC68577
0.6667 Remote Similarity NPC110107
0.6596 Remote Similarity NPC223675
0.6596 Remote Similarity NPC250919
0.6591 Remote Similarity NPC40805
0.6585 Remote Similarity NPC226511
0.6571 Remote Similarity NPC248233
0.6571 Remote Similarity NPC143211
0.6471 Remote Similarity NPC41485
0.6471 Remote Similarity NPC32280
0.6458 Remote Similarity NPC236338
0.6389 Remote Similarity NPC317739
0.6389 Remote Similarity NPC281943
0.6389 Remote Similarity NPC20903
0.6383 Remote Similarity NPC90490
0.6364 Remote Similarity NPC23508
0.6304 Remote Similarity NPC26600
0.6304 Remote Similarity NPC47946
0.6286 Remote Similarity NPC201132
0.6286 Remote Similarity NPC127134
0.6279 Remote Similarity NPC123357
0.625 Remote Similarity NPC82446
0.625 Remote Similarity NPC297363
0.625 Remote Similarity NPC135698
0.625 Remote Similarity NPC60675
0.6216 Remote Similarity NPC323552
0.62 Remote Similarity NPC310746
0.619 Remote Similarity NPC63598
0.617 Remote Similarity NPC197467
0.6098 Remote Similarity NPC9290
0.6053 Remote Similarity NPC21374
0.6042 Remote Similarity NPC128520
0.6038 Remote Similarity NPC230296
0.6 Remote Similarity NPC22897
0.6 Remote Similarity NPC187922
0.6 Remote Similarity NPC97570
0.6 Remote Similarity NPC224651
0.6 Remote Similarity NPC98098
0.6 Remote Similarity NPC159650
0.6 Remote Similarity NPC28246
0.6 Remote Similarity NPC190649
0.5962 Remote Similarity NPC159535
0.5962 Remote Similarity NPC151761
0.5957 Remote Similarity NPC270706
0.5946 Remote Similarity NPC88135
0.5926 Remote Similarity NPC294938
0.5926 Remote Similarity NPC129150
0.5918 Remote Similarity NPC15912
0.5909 Remote Similarity NPC8270
0.5897 Remote Similarity NPC40965
0.5897 Remote Similarity NPC12904
0.5893 Remote Similarity NPC26223
0.5882 Remote Similarity NPC106531
0.5882 Remote Similarity NPC203105
0.5882 Remote Similarity NPC8187
0.5849 Remote Similarity NPC474913
0.5833 Remote Similarity NPC128280
0.5818 Remote Similarity NPC223679
0.5818 Remote Similarity NPC254095
0.58 Remote Similarity NPC27264
0.5789 Remote Similarity NPC8466
0.5789 Remote Similarity NPC127696
0.5789 Remote Similarity NPC26810
0.5778 Remote Similarity NPC221250
0.5769 Remote Similarity NPC477780
0.5769 Remote Similarity NPC477781
0.575 Remote Similarity NPC144407
0.575 Remote Similarity NPC286695
0.575 Remote Similarity NPC35371
0.575 Remote Similarity NPC108238
0.575 Remote Similarity NPC322892
0.575 Remote Similarity NPC41007
0.575 Remote Similarity NPC168714
0.575 Remote Similarity NPC178643
0.5741 Remote Similarity NPC86948
0.5741 Remote Similarity NPC150717
0.5741 Remote Similarity NPC245002
0.5714 Remote Similarity NPC308418
0.5714 Remote Similarity NPC8368
0.5714 Remote Similarity NPC302564
0.5714 Remote Similarity NPC82465
0.569 Remote Similarity NPC474774
0.569 Remote Similarity NPC473737
0.5686 Remote Similarity NPC148056
0.566 Remote Similarity NPC269615
0.5652 Remote Similarity NPC102879
0.5641 Remote Similarity NPC5934
0.5641 Remote Similarity NPC265882
0.5636 Remote Similarity NPC135863
0.5636 Remote Similarity NPC249850
0.5636 Remote Similarity NPC293437
0.5614 Remote Similarity NPC79756
0.5614 Remote Similarity NPC130953
0.5614 Remote Similarity NPC309408
0.561 Remote Similarity NPC140229
0.561 Remote Similarity NPC217161
0.561 Remote Similarity NPC310810
0.561 Remote Similarity NPC286498
0.561 Remote Similarity NPC154396
0.561 Remote Similarity NPC146507
0.56 Remote Similarity NPC234084
0.56 Remote Similarity NPC207815
0.56 Remote Similarity NPC126184
0.56 Remote Similarity NPC163345

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC65353 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
0.8108 Intermediate Similarity NPD9115 Approved
0.7045 Intermediate Similarity NPD9378 Approved
0.6389 Remote Similarity NPD8187 Phase 3
0.6286 Remote Similarity NPD8989 Approved
0.6279 Remote Similarity NPD8839 Phase 3
0.6122 Remote Similarity NPD9437 Clinical (unspecified phase)
0.6087 Remote Similarity NPD6096 Approved
0.6087 Remote Similarity NPD6097 Approved
0.6 Remote Similarity NPD8573 Approved
0.6 Remote Similarity NPD6927 Phase 3
0.5714 Remote Similarity NPD5343 Approved
0.5641 Remote Similarity NPD8856 Phase 2
0.561 Remote Similarity NPD900 Approved

Structure

External Identifiers

PubChem CID   8846
ChEMBL   CHEMBL1546388
ZINC  

Physicochemical Properties

Molecular Weight:  128.08
ALogP:  -0.0034
MLogP:  2.01
XLogP:  1.883
# Rotatable Bonds:  6
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  9

Download Data

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