Natural Product: NPC283626

Natural Product ID:  NPC283626
Common Name:   Oxolane-2,5-Dione
IUPAC Name:   oxolane-2,5-dione
Synonyms:  
Molecular Formula:   C4H4O3
Standard InCHIKey:  RINCXYDBBGOEEQ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2
Canonical SMILES:  O=C1CCC(=O)O1
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
NPO3724 Amomum neoaurantiacum Species Zingiberaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 1258.9 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 18526 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency 63.1 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 2332.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 1458.1 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 25.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 155.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6.9 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 NPC283626 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
0.8889 High Similarity NPC234005
0.7333 Intermediate Similarity NPC180423
0.7241 Intermediate Similarity NPC143211
0.7188 Intermediate Similarity NPC108238
0.7143 Intermediate Similarity NPC28246
0.7059 Intermediate Similarity NPC321699
0.7037 Intermediate Similarity NPC203105
0.7 Intermediate Similarity NPC236709
0.6897 Remote Similarity NPC166804
0.6774 Remote Similarity NPC248139
0.6562 Remote Similarity NPC21374
0.6552 Remote Similarity NPC32280
0.6552 Remote Similarity NPC41485
0.6552 Remote Similarity NPC3693
0.6538 Remote Similarity NPC37493
0.6486 Remote Similarity NPC94368
0.6429 Remote Similarity NPC8187
0.641 Remote Similarity NPC190649
0.6364 Remote Similarity NPC12904
0.6333 Remote Similarity NPC211250
0.6333 Remote Similarity NPC149209
0.6207 Remote Similarity NPC110107
0.6176 Remote Similarity NPC41007
0.6176 Remote Similarity NPC286695
0.6176 Remote Similarity NPC178643
0.6176 Remote Similarity NPC168714
0.6176 Remote Similarity NPC217218
0.6176 Remote Similarity NPC35371
0.6176 Remote Similarity NPC99700
0.6129 Remote Similarity NPC248233
0.6061 Remote Similarity NPC302611
0.6061 Remote Similarity NPC198126
0.6 Remote Similarity NPC176500
0.6 Remote Similarity NPC154396
0.6 Remote Similarity NPC7814
0.5938 Remote Similarity NPC317739
0.5938 Remote Similarity NPC281943
0.5862 Remote Similarity NPC23508
0.5854 Remote Similarity NPC40805
0.5833 Remote Similarity NPC289344
0.5806 Remote Similarity NPC127134
0.5806 Remote Similarity NPC201132
0.5758 Remote Similarity NPC292641
0.5758 Remote Similarity NPC151140
0.5758 Remote Similarity NPC122768
0.5758 Remote Similarity NPC127696
0.5758 Remote Similarity NPC61066
0.5758 Remote Similarity NPC174368
0.5758 Remote Similarity NPC104195
0.5714 Remote Similarity NPC322892
0.5714 Remote Similarity NPC273545
0.5676 Remote Similarity NPC1037
0.5676 Remote Similarity NPC154642
0.5676 Remote Similarity NPC80641
0.5676 Remote Similarity NPC80396

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC283626 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
0.7778 Intermediate Similarity NPD8592 Approved
0.7778 Intermediate Similarity NPD8591 Approved
0.7308 Intermediate Similarity NPD8616 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD8615 Phase 2
0.7 Intermediate Similarity NPD8593 Approved
0.7 Intermediate Similarity NPD8594 Approved
0.697 Remote Similarity NPD900 Approved
0.6774 Remote Similarity NPD62 Approved
0.6364 Remote Similarity NPD8595 Approved
0.625 Remote Similarity NPD8619 Approved
0.625 Remote Similarity NPD8617 Approved
0.6154 Remote Similarity NPD8200 Phase 2
0.6129 Remote Similarity NPD106 Approved
0.6129 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8618 Approved
0.6 Remote Similarity NPD8857 Approved
0.5833 Remote Similarity NPD8596 Approved
0.5806 Remote Similarity NPD8989 Approved
0.5676 Remote Similarity NPD8597 Approved

Structure

External Identifiers

PubChem CID   7922
ChEMBL   CHEMBL1370164
ZINC  

Physicochemical Properties

Molecular Weight:  100.02
ALogP:  -0.145
MLogP:  1.57
XLogP:  -0.439
# Rotatable Bonds:  0
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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Biological Activities  
Similar NPs/Drugs