Natural Product: NPC472171

Natural Product ID:  NPC472171
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C14H12OS3
Standard InCHIKey:  BUCGRKJUXCTDSV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C14H12OS3/c1-15-9-10-4-5-13(17-10)14-7-6-12(18-14)11-3-2-8-16-11/h2-8H,9H2,1H3
Canonical SMILES:  COCc1ccc(s1)c1ccc(s1)c1cccs1
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
NPO33375 eclipata prostrata Species NA NA Aerial parts PMID[25443644]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1592 Individual Protein Dipeptidyl peptidase IV Homo sapiens IC50 = 2390 nM 16792425

  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 NPC472171 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
0.9895 High Similarity NPC472172
0.899 High Similarity NPC173019
0.8692 High Similarity NPC221877
0.7872 Intermediate Similarity NPC195713
0.7857 Intermediate Similarity NPC32356
0.7757 Intermediate Similarity NPC472170
0.7353 Intermediate Similarity NPC2751
0.7297 Intermediate Similarity NPC475086
0.7248 Intermediate Similarity NPC24122
0.7216 Intermediate Similarity NPC8981
0.7196 Intermediate Similarity NPC474934
0.6789 Remote Similarity NPC175376
0.6786 Remote Similarity NPC475115
0.6436 Remote Similarity NPC299367
0.6392 Remote Similarity NPC105991
0.6231 Remote Similarity NPC475082
0.6132 Remote Similarity NPC472169
0.6095 Remote Similarity NPC165212
0.6038 Remote Similarity NPC106313
0.6036 Remote Similarity NPC166487
0.6036 Remote Similarity NPC185501
0.5984 Remote Similarity NPC190955
0.5981 Remote Similarity NPC471895
0.5981 Remote Similarity NPC307163
0.5963 Remote Similarity NPC148231
0.5877 Remote Similarity NPC300455
0.5872 Remote Similarity NPC58616
0.5856 Remote Similarity NPC304760
0.5785 Remote Similarity NPC472919
0.578 Remote Similarity NPC470794
0.5766 Remote Similarity NPC89377
0.5686 Remote Similarity NPC470796
0.5664 Remote Similarity NPC220893
0.5664 Remote Similarity NPC173443
0.5612 Remote Similarity NPC22627

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472171 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
0.7083 Intermediate Similarity NPD446 Clinical (unspecified phase)
0.6855 Remote Similarity NPD1877 Discontinued
0.65 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6283 Remote Similarity NPD1672 Phase 2
0.6269 Remote Similarity NPD4404 Approved
0.6204 Remote Similarity NPD41 Approved
0.6204 Remote Similarity NPD5886 Approved
0.6179 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6164 Remote Similarity NPD6813 Clinical (unspecified phase)
0.6116 Remote Similarity NPD5278 Discontinued
0.6058 Remote Similarity NPD2202 Clinical (unspecified phase)
0.5918 Remote Similarity NPD2901 Approved
0.5918 Remote Similarity NPD2900 Approved
0.5891 Remote Similarity NPD1245 Approved
0.5887 Remote Similarity NPD2862 Discontinued
0.5873 Remote Similarity NPD1246 Approved
0.5859 Remote Similarity NPD2347 Approved
0.5817 Remote Similarity NPD3493 Approved
0.5817 Remote Similarity NPD3492 Approved
0.5817 Remote Similarity NPD3494 Approved
0.5786 Remote Similarity NPD442 Discontinued
0.5735 Remote Similarity NPD2158 Clinical (unspecified phase)
0.5714 Remote Similarity NPD1295 Clinical (unspecified phase)
0.5664 Remote Similarity NPD7137 Phase 2
0.5639 Remote Similarity NPD4480 Approved
0.5638 Remote Similarity NPD6890 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3343902
ZINC  

Physicochemical Properties

Molecular Weight:  292.01
ALogP:  1.7316
MLogP:  2.56
XLogP:  4.192
# Rotatable Bonds:  5
Polar Surface Area:  93.95
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  18

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs