Natural Product: NPC159773

Natural Product ID:  NPC159773
Common Name:   2-(2-Methylprop-2-Enoyloxy)Ethyl 2-Methylprop-2-Enoate
IUPAC Name:   2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
Synonyms:  
Molecular Formula:   C10H14O4
Standard InCHIKey:  STVZJERGLQHEKB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3
Canonical SMILES:  O=C(C(=C)C)OCCOC(=O)C(=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
NPO10780 Bletilla striata Species Orchidaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 7.9 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 7026.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1123.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3889.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 436.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 27973.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 63171.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 50178.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 7760.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76958.8 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency 63171.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24931.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 19331.2 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 NPC159773 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
0.8372 Intermediate Similarity NPC51329
0.7955 Intermediate Similarity NPC312547
0.7447 Intermediate Similarity NPC68577
0.7442 Intermediate Similarity NPC281043
0.7317 Intermediate Similarity NPC65353
0.7292 Intermediate Similarity NPC223675
0.725 Intermediate Similarity NPC63354
0.7143 Intermediate Similarity NPC15789
0.7143 Intermediate Similarity NPC236338
0.7045 Intermediate Similarity NPC203382
0.6957 Remote Similarity NPC40805
0.6739 Remote Similarity NPC41409
0.6667 Remote Similarity NPC47946
0.6667 Remote Similarity NPC26600
0.6667 Remote Similarity NPC297608
0.66 Remote Similarity NPC135698
0.6545 Remote Similarity NPC249850
0.6545 Remote Similarity NPC293437
0.6545 Remote Similarity NPC135863
0.6531 Remote Similarity NPC197467
0.6512 Remote Similarity NPC9290
0.6444 Remote Similarity NPC147824
0.6429 Remote Similarity NPC254095
0.6429 Remote Similarity NPC217161
0.6429 Remote Similarity NPC21946
0.6383 Remote Similarity NPC190649
0.6383 Remote Similarity NPC57923
0.6364 Remote Similarity NPC150717
0.6341 Remote Similarity NPC281883
0.6333 Remote Similarity NPC273600
0.6327 Remote Similarity NPC172042
0.6327 Remote Similarity NPC270706
0.6316 Remote Similarity NPC82465
0.6304 Remote Similarity NPC250954
0.625 Remote Similarity NPC294938
0.625 Remote Similarity NPC127696
0.625 Remote Similarity NPC129150
0.623 Remote Similarity NPC475675
0.623 Remote Similarity NPC475555
0.6226 Remote Similarity NPC191643
0.6207 Remote Similarity NPC79756
0.62 Remote Similarity NPC128280
0.614 Remote Similarity NPC223679
0.6087 Remote Similarity NPC298413
0.6071 Remote Similarity NPC221763
0.6053 Remote Similarity NPC41485
0.6053 Remote Similarity NPC32280
0.6047 Remote Similarity NPC140229
0.6042 Remote Similarity NPC187922
0.6 Remote Similarity NPC68110
0.6 Remote Similarity NPC88135
0.6 Remote Similarity NPC478120
0.5962 Remote Similarity NPC126184
0.5962 Remote Similarity NPC250919
0.5957 Remote Similarity NPC123357
0.5932 Remote Similarity NPC130953
0.5932 Remote Similarity NPC98519
0.5932 Remote Similarity NPC309408
0.5932 Remote Similarity NPC26223
0.5897 Remote Similarity NPC201132
0.5897 Remote Similarity NPC166804
0.5897 Remote Similarity NPC211250
0.5893 Remote Similarity NPC173157
0.587 Remote Similarity NPC226511
0.5862 Remote Similarity NPC189700
0.5854 Remote Similarity NPC232172
0.5849 Remote Similarity NPC27264
0.5849 Remote Similarity NPC275316
0.5846 Remote Similarity NPC202011
0.5833 Remote Similarity NPC151648
0.5818 Remote Similarity NPC477780
0.5818 Remote Similarity NPC477781
0.5818 Remote Similarity NPC327103
0.5814 Remote Similarity NPC35371
0.5814 Remote Similarity NPC178643
0.5814 Remote Similarity NPC41007
0.5814 Remote Similarity NPC168714
0.5814 Remote Similarity NPC109034
0.5814 Remote Similarity NPC108238
0.5806 Remote Similarity NPC476589
0.58 Remote Similarity NPC12907
0.5789 Remote Similarity NPC110107
0.5789 Remote Similarity NPC230296
0.5778 Remote Similarity NPC308418
0.5769 Remote Similarity NPC90490
0.5763 Remote Similarity NPC302564
0.5763 Remote Similarity NPC286189
0.575 Remote Similarity NPC143211
0.5741 Remote Similarity NPC148056
0.5738 Remote Similarity NPC179087
0.5738 Remote Similarity NPC475073
0.5738 Remote Similarity NPC2328
0.5738 Remote Similarity NPC474658
0.5738 Remote Similarity NPC473737
0.5738 Remote Similarity NPC44343
0.5738 Remote Similarity NPC210303
0.5714 Remote Similarity NPC218486
0.5714 Remote Similarity NPC248125
0.5714 Remote Similarity NPC21374
0.5714 Remote Similarity NPC265882
0.5672 Remote Similarity NPC477303
0.5672 Remote Similarity NPC477311
0.5667 Remote Similarity NPC45097
0.566 Remote Similarity NPC234084
0.566 Remote Similarity NPC15912
0.566 Remote Similarity NPC82446
0.5645 Remote Similarity NPC470808
0.5645 Remote Similarity NPC308457
0.5645 Remote Similarity NPC25747
0.5645 Remote Similarity NPC148233
0.5641 Remote Similarity NPC3693
0.5636 Remote Similarity NPC151919
0.5636 Remote Similarity NPC310746
0.5625 Remote Similarity NPC203335
0.5625 Remote Similarity NPC194871
0.5614 Remote Similarity NPC478117
0.561 Remote Similarity NPC281943
0.561 Remote Similarity NPC317739

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC159773 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
0.7391 Intermediate Similarity NPD9378 Approved
0.7143 Intermediate Similarity NPD9437 Clinical (unspecified phase)
0.6744 Remote Similarity NPD9115 Approved
0.6667 Remote Similarity NPD8839 Phase 3
0.6346 Remote Similarity NPD6927 Phase 3
0.6341 Remote Similarity NPD9636 Phase 2
0.6098 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5833 Remote Similarity NPD3205 Discontinued
0.5682 Remote Similarity NPD900 Approved

Structure

External Identifiers

PubChem CID   7355
ChEMBL   CHEMBL1709582
ZINC  

Physicochemical Properties

Molecular Weight:  198.09
ALogP:  2.1488
MLogP:  2.12
XLogP:  1.218
# Rotatable Bonds:  9
Polar Surface Area:  52.6
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  14

Download Data

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