Natural Product: NPC51329

Natural Product ID:  NPC51329
Common Name:   Oxiran-2-Ylmethyl 2-Methylprop-2-Enoate
IUPAC Name:   oxiran-2-ylmethyl 2-methylprop-2-enoate
Synonyms:  
Molecular Formula:   C7H10O3
Standard InCHIKey:  VOZRXNHHFUQHIL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
Canonical SMILES:  CC(=C)C(=O)OCC1CO1
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
NPO24644 Hansenia forbesii Species Apiaceae Eukaryota TM-MC*
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota TM-MC*
NPO2953 Ostericum grosseserratum Species Apiaceae Eukaryota TM-MC*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61652.4 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 61004.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3029.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 76098.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21645.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1911.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6100.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53873.8 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 NPC51329 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 NPC159773
0.7083 Intermediate Similarity NPC312547
0.6818 Remote Similarity NPC65353
0.6744 Remote Similarity NPC63354
0.6667 Remote Similarity NPC68577
0.6596 Remote Similarity NPC203382
0.6538 Remote Similarity NPC223675
0.6531 Remote Similarity NPC40805
0.6415 Remote Similarity NPC15789
0.6415 Remote Similarity NPC236338
0.6341 Remote Similarity NPC88135
0.6279 Remote Similarity NPC281883
0.625 Remote Similarity NPC281043
0.6129 Remote Similarity NPC308457
0.6129 Remote Similarity NPC470808
0.6111 Remote Similarity NPC275316
0.6087 Remote Similarity NPC9290
0.6071 Remote Similarity NPC327103
0.6042 Remote Similarity NPC147824
0.6032 Remote Similarity NPC273600
0.6 Remote Similarity NPC41409
0.6 Remote Similarity NPC190649
0.6 Remote Similarity NPC217161
0.5962 Remote Similarity NPC47946
0.5962 Remote Similarity NPC26600
0.5938 Remote Similarity NPC475675
0.5938 Remote Similarity NPC475555
0.5938 Remote Similarity NPC124586
0.5926 Remote Similarity NPC135698
0.5926 Remote Similarity NPC126184
0.5918 Remote Similarity NPC297608
0.5893 Remote Similarity NPC191643
0.5854 Remote Similarity NPC127134
0.5849 Remote Similarity NPC197467
0.5806 Remote Similarity NPC151648
0.5781 Remote Similarity NPC476589
0.5763 Remote Similarity NPC230296
0.5763 Remote Similarity NPC150717
0.5745 Remote Similarity NPC103612
0.5745 Remote Similarity NPC24967
0.5738 Remote Similarity NPC286189
0.5738 Remote Similarity NPC302564
0.5714 Remote Similarity NPC44343
0.5714 Remote Similarity NPC2328
0.5714 Remote Similarity NPC179087
0.5714 Remote Similarity NPC210303
0.5714 Remote Similarity NPC217940
0.5714 Remote Similarity NPC473737
0.5686 Remote Similarity NPC57923
0.5667 Remote Similarity NPC293437
0.5667 Remote Similarity NPC135863
0.5667 Remote Similarity NPC249850
0.566 Remote Similarity NPC172042
0.566 Remote Similarity NPC270706
0.5652 Remote Similarity NPC477311
0.5652 Remote Similarity NPC477303
0.5645 Remote Similarity NPC26223
0.5645 Remote Similarity NPC130953
0.5645 Remote Similarity NPC79756
0.5636 Remote Similarity NPC234084
0.5625 Remote Similarity NPC148233
0.5625 Remote Similarity NPC25747
0.561 Remote Similarity NPC41485
0.561 Remote Similarity NPC32280
0.56 Remote Similarity NPC250954

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC51329 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
0.66 Remote Similarity NPD9378 Approved
0.6415 Remote Similarity NPD9437 Clinical (unspecified phase)
0.6279 Remote Similarity NPD9636 Phase 2
0.625 Remote Similarity NPD8839 Phase 3
0.5957 Remote Similarity NPD9115 Approved
0.5854 Remote Similarity NPD8989 Approved
0.5714 Remote Similarity NPD6927 Phase 3

Structure

External Identifiers

PubChem CID   7837
ChEMBL   CHEMBL1333073
ZINC  

Physicochemical Properties

Molecular Weight:  142.06
ALogP:  0.8815
MLogP:  1.9
XLogP:  0.351
# Rotatable Bonds:  5
Polar Surface Area:  38.83
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  10

Download Data

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Biological Activities  
Similar NPs/Drugs