Natural Product: NPC9290

Natural Product ID:  NPC9290
Common Name:   3,4-Dimethylfuran-2,5-Dione
IUPAC Name:   3,4-dimethylfuran-2,5-dione
Synonyms:  
Molecular Formula:   C6H6O3
Standard InCHIKey:  MFGALGYVFGDXIX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
Canonical SMILES:  O=C1OC(=O)C(=C1C)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
NPO29643 Mume fructus NA NA NA TCMSP*
NPO29719 Ginkgo biloba Species Ginkgoaceae Eukaryota TCMSP*
NPO26327 Chaenomeles sinensis Species Rosaceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana MIC = 3 ug/ml 10.1584/jpestics.D11-054

  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 NPC9290 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
0.7568 Intermediate Similarity NPC122676
0.725 Intermediate Similarity NPC147824
0.6667 Remote Similarity NPC281043
0.6596 Remote Similarity NPC126184
0.6512 Remote Similarity NPC159773
0.65 Remote Similarity NPC308418
0.6471 Remote Similarity NPC478117
0.6458 Remote Similarity NPC15789
0.6458 Remote Similarity NPC236338
0.6429 Remote Similarity NPC298413
0.64 Remote Similarity NPC327103
0.6383 Remote Similarity NPC90490
0.6364 Remote Similarity NPC41409
0.6364 Remote Similarity NPC190649
0.6304 Remote Similarity NPC270706
0.6279 Remote Similarity NPC250954
0.6279 Remote Similarity NPC297608
0.625 Remote Similarity NPC82446
0.625 Remote Similarity NPC234084
0.6222 Remote Similarity NPC103560
0.6222 Remote Similarity NPC40805
0.62 Remote Similarity NPC191643
0.617 Remote Similarity NPC128280
0.6111 Remote Similarity NPC189700
0.6098 Remote Similarity NPC65353
0.6087 Remote Similarity NPC312547
0.6087 Remote Similarity NPC51329
0.6 Remote Similarity NPC63354
0.6 Remote Similarity NPC286189
0.6 Remote Similarity NPC133600
0.6 Remote Similarity NPC217161
0.5962 Remote Similarity NPC218486
0.5957 Remote Similarity NPC26600
0.5957 Remote Similarity NPC47946
0.5918 Remote Similarity NPC135698
0.5893 Remote Similarity NPC130953
0.5882 Remote Similarity NPC203105
0.5854 Remote Similarity NPC297363
0.5854 Remote Similarity NPC60675
0.5849 Remote Similarity NPC173157
0.5833 Remote Similarity NPC197467
0.5833 Remote Similarity NPC211250
0.5789 Remote Similarity NPC151648
0.5789 Remote Similarity NPC217537
0.5789 Remote Similarity NPC323552
0.5741 Remote Similarity NPC221763
0.5741 Remote Similarity NPC150717
0.5741 Remote Similarity NPC230296
0.5714 Remote Similarity NPC68577
0.5714 Remote Similarity NPC128520
0.569 Remote Similarity NPC44343
0.569 Remote Similarity NPC68110
0.569 Remote Similarity NPC210303
0.569 Remote Similarity NPC179087
0.569 Remote Similarity NPC473737
0.569 Remote Similarity NPC132243
0.5682 Remote Similarity NPC200147
0.566 Remote Similarity NPC159535
0.566 Remote Similarity NPC478120
0.566 Remote Similarity NPC151761
0.5652 Remote Similarity NPC57923
0.5636 Remote Similarity NPC249850
0.5636 Remote Similarity NPC135863
0.5636 Remote Similarity NPC293437
0.5614 Remote Similarity NPC98519
0.561 Remote Similarity NPC224651
0.561 Remote Similarity NPC98098
0.56 Remote Similarity NPC223675

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC9290 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
0.7941 Intermediate Similarity NPD9114 Clinical (unspecified phase)
0.675 Remote Similarity NPD9115 Approved
0.6279 Remote Similarity NPD8839 Phase 3
0.5957 Remote Similarity NPD9378 Approved
0.587 Remote Similarity NPD9411 Phase 1
0.5686 Remote Similarity NPD6927 Phase 3
0.561 Remote Similarity NPD8573 Approved

Structure

External Identifiers

PubChem CID   13010
ChEMBL   CHEMBL2270559
ZINC  

Physicochemical Properties

Molecular Weight:  126.03
ALogP:  1.146
MLogP:  1.79
XLogP:  0.217
# Rotatable Bonds:  2
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  9

Download Data

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