Natural Product: NPC122676

Natural Product ID:  NPC122676
Common Name:   Maleic Anhydride
IUPAC Name:   furan-2,5-dione
Synonyms:   Furan-2,5-dione
Molecular Formula:   C4H2O3
Standard InCHIKey:  FPYJFEHAWHCUMM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H
Canonical SMILES:  O=C1C=CC(=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
NPO123 Pulsatilliae radix NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1572 Protein Family Glycogen synthase kinase-3 Homo sapiens IC50 > 100000 nM 16279768
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana MIC = 250 ug/ml 10.1584/jpestics.D11-054
NPT2 Others Unspecified Potency 1283.2 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 NPC122676 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 NPC147824
0.7879 Intermediate Similarity NPC323552
0.7692 Intermediate Similarity NPC281043
0.7568 Intermediate Similarity NPC9290
0.7436 Intermediate Similarity NPC298413
0.7317 Intermediate Similarity NPC41409
0.7273 Intermediate Similarity NPC90490
0.725 Intermediate Similarity NPC297608
0.725 Intermediate Similarity NPC250954
0.7143 Intermediate Similarity NPC103560
0.7111 Intermediate Similarity NPC82446
0.7105 Intermediate Similarity NPC65353
0.7027 Intermediate Similarity NPC98098
0.7027 Intermediate Similarity NPC224651
0.6842 Remote Similarity NPC297363
0.6842 Remote Similarity NPC60675
0.6579 Remote Similarity NPC63354
0.65 Remote Similarity NPC107877
0.6429 Remote Similarity NPC203382
0.64 Remote Similarity NPC159535
0.64 Remote Similarity NPC151761
0.6341 Remote Similarity NPC63598
0.625 Remote Similarity NPC275316
0.625 Remote Similarity NPC15789
0.617 Remote Similarity NPC128520
0.6154 Remote Similarity NPC245002
0.6154 Remote Similarity NPC230296
0.6136 Remote Similarity NPC57923
0.6111 Remote Similarity NPC20903
0.6047 Remote Similarity NPC8270
0.5962 Remote Similarity NPC478117
0.5926 Remote Similarity NPC189700
0.5926 Remote Similarity NPC474084
0.5918 Remote Similarity NPC236338
0.5909 Remote Similarity NPC221250
0.5854 Remote Similarity NPC308418
0.5778 Remote Similarity NPC102879
0.5778 Remote Similarity NPC190649
0.5745 Remote Similarity NPC270706
0.5714 Remote Similarity NPC234084
0.5714 Remote Similarity NPC130953
0.5714 Remote Similarity NPC98519
0.5714 Remote Similarity NPC126184
0.5686 Remote Similarity NPC191643
0.5652 Remote Similarity NPC40805
0.5625 Remote Similarity NPC128280

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC122676 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
0.7838 Intermediate Similarity NPD9115 Approved
0.7027 Intermediate Similarity NPD8573 Approved
0.6111 Remote Similarity NPD8187 Phase 3
0.5789 Remote Similarity NPD9114 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   7923
ChEMBL   CHEMBL374159
ZINC  

Physicochemical Properties

Molecular Weight:  98.00
ALogP:  0.0398
MLogP:  1.57
XLogP:  -0.145
# Rotatable Bonds:  0
Polar Surface Area:  43.37
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  7

Download Data

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