Natural Product: NPC107703

Natural Product ID:  NPC107703
Common Name:   4-Hydroxy-2,5-Dimethylfuran-3-One
IUPAC Name:   4-hydroxy-2,5-dimethylfuran-3-one
Synonyms:  
Molecular Formula:   C6H8O3
Standard InCHIKey:  INAXVXBDKKUCGI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
Canonical SMILES:  CC1OC(=C(C1=O)O)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
NPO16501 Capsicum annuum Species Solanaceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT2 Others Unspecified Potency 501.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 631 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 50118.7 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 NPC107703 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
0.8913 High Similarity NPC75134
0.6949 Remote Similarity NPC187770
0.6923 Remote Similarity NPC158853
0.678 Remote Similarity NPC319423
0.6727 Remote Similarity NPC220191
0.6667 Remote Similarity NPC475618
0.6607 Remote Similarity NPC22329
0.6604 Remote Similarity NPC110396
0.6552 Remote Similarity NPC129710
0.6415 Remote Similarity NPC106547
0.6379 Remote Similarity NPC474805
0.6379 Remote Similarity NPC327103
0.6364 Remote Similarity NPC251429
0.6271 Remote Similarity NPC317796
0.623 Remote Similarity NPC474825
0.6207 Remote Similarity NPC137396
0.6176 Remote Similarity NPC94488
0.614 Remote Similarity NPC225974
0.6119 Remote Similarity NPC122627
0.6102 Remote Similarity NPC168521
0.5968 Remote Similarity NPC299369
0.5968 Remote Similarity NPC224103
0.5968 Remote Similarity NPC200831
0.5962 Remote Similarity NPC2741
0.5882 Remote Similarity NPC243272
0.5873 Remote Similarity NPC139056
0.5862 Remote Similarity NPC20934
0.5862 Remote Similarity NPC288381
0.5833 Remote Similarity NPC116366
0.5821 Remote Similarity NPC476589
0.5821 Remote Similarity NPC470123
0.5821 Remote Similarity NPC282760
0.5797 Remote Similarity NPC263382
0.5797 Remote Similarity NPC146376
0.5797 Remote Similarity NPC125578
0.5781 Remote Similarity NPC473494
0.5769 Remote Similarity NPC200147
0.5758 Remote Similarity NPC474774
0.5758 Remote Similarity NPC475073
0.5758 Remote Similarity NPC473737
0.5738 Remote Similarity NPC135537
0.5735 Remote Similarity NPC475675
0.5735 Remote Similarity NPC475555
0.5735 Remote Similarity NPC276299
0.5714 Remote Similarity NPC262673
0.5714 Remote Similarity NPC71755
0.5696 Remote Similarity NPC469884
0.5692 Remote Similarity NPC130953
0.5667 Remote Similarity NPC229046
0.5667 Remote Similarity NPC46565
0.5658 Remote Similarity NPC179933
0.5652 Remote Similarity NPC298249
0.5645 Remote Similarity NPC317548
0.5634 Remote Similarity NPC94743
0.5634 Remote Similarity NPC477455
0.5634 Remote Similarity NPC291062
0.5625 Remote Similarity NPC471223
0.5625 Remote Similarity NPC67081
0.5625 Remote Similarity NPC320421
0.5625 Remote Similarity NPC281195
0.5606 Remote Similarity NPC263732
0.5606 Remote Similarity NPC151648
0.56 Remote Similarity NPC471225
0.56 Remote Similarity NPC473536
0.56 Remote Similarity NPC272267

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC107703 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
0.6949 Remote Similarity NPD9119 Approved
0.6949 Remote Similarity NPD69 Approved
0.6923 Remote Similarity NPD9090 Phase 3
0.678 Remote Similarity NPD9118 Approved
0.6452 Remote Similarity NPD9120 Clinical (unspecified phase)
0.6346 Remote Similarity NPD9297 Discontinued
0.6346 Remote Similarity NPD9091 Suspended
0.6212 Remote Similarity NPD3704 Approved
0.5968 Remote Similarity NPD8779 Phase 3
0.5873 Remote Similarity NPD6109 Phase 1

Structure

External Identifiers

PubChem CID   19309
ChEMBL   CHEMBL3186302
ZINC  

Physicochemical Properties

Molecular Weight:  128.05
ALogP:  -0.6263
MLogP:  1.79
XLogP:  1.03
# Rotatable Bonds:  3
Polar Surface Area:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  9

Download Data

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