Natural Product: NPC472856

Natural Product ID:  NPC472856
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H22N2O3
Standard InCHIKey:  VHAFSTUPIKPISL-PVKKKEKWSA-N
Standard InCHI:  InChI=1S/C15H22N2O3/c18-12-5-6-13(19)16-9-10-3-1-7-17(20)8-2-4-11(14(12)16)15(10)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12+,14-,15-,17?/m0/s1
Canonical SMILES:  O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3(=O)[C@H]1[C@H](C2)CCC3
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
NPO7715 Sophora tonkinensis Species Fabaceae Eukaryota Rhizomes Nanning, Guangxi Province, China 2012-DEC PMID[26132528]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT189 Cell Line Vero Chlorocebus aethiops TC50 = 115.14 nM 17850214
NPT3119 Organism Human coxsackievirus B3 Human coxsackievirus B3 IC50 = 26620 nM 16933872
NPT3119 Organism Human coxsackievirus B3 Human coxsackievirus B3 Ratio IC50 = 45 25856683

  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 NPC472856 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
0.9588 High Similarity NPC100810
0.9588 High Similarity NPC144714
0.9278 High Similarity NPC91036
0.8571 High Similarity NPC145707
0.8041 Intermediate Similarity NPC207048
0.7526 Intermediate Similarity NPC127430
0.7526 Intermediate Similarity NPC120699
0.7157 Intermediate Similarity NPC78058
0.7157 Intermediate Similarity NPC234822
0.7157 Intermediate Similarity NPC135639
0.7157 Intermediate Similarity NPC143344
0.7157 Intermediate Similarity NPC61321
0.7143 Intermediate Similarity NPC308050
0.6931 Remote Similarity NPC209232
0.6818 Remote Similarity NPC119225
0.6818 Remote Similarity NPC25033
0.6818 Remote Similarity NPC470382
0.6818 Remote Similarity NPC471635
0.6818 Remote Similarity NPC476261
0.6792 Remote Similarity NPC168017
0.6667 Remote Similarity NPC178632
0.6442 Remote Similarity NPC476560
0.6436 Remote Similarity NPC34672
0.641 Remote Similarity NPC473254
0.6408 Remote Similarity NPC473446
0.6408 Remote Similarity NPC473695
0.6356 Remote Similarity NPC477000
0.6356 Remote Similarity NPC477001
0.6355 Remote Similarity NPC475975
0.6348 Remote Similarity NPC270813
0.6346 Remote Similarity NPC268580
0.6337 Remote Similarity NPC470993
0.6337 Remote Similarity NPC470992
0.6311 Remote Similarity NPC244256
0.6311 Remote Similarity NPC86452
0.6293 Remote Similarity NPC316730
0.6275 Remote Similarity NPC63284
0.6262 Remote Similarity NPC124359
0.626 Remote Similarity NPC247902
0.626 Remote Similarity NPC262880
0.6239 Remote Similarity NPC77703
0.6218 Remote Similarity NPC75523
0.6214 Remote Similarity NPC320667
0.6214 Remote Similarity NPC214125
0.6186 Remote Similarity NPC473289
0.6134 Remote Similarity NPC318544
0.6111 Remote Similarity NPC288629
0.6083 Remote Similarity NPC470073
0.5906 Remote Similarity NPC474984
0.5903 Remote Similarity NPC276822
0.5893 Remote Similarity NPC324506
0.5888 Remote Similarity NPC267203
0.5888 Remote Similarity NPC77890
0.5888 Remote Similarity NPC132858
0.5878 Remote Similarity NPC315188
0.5873 Remote Similarity NPC474995
0.5872 Remote Similarity NPC255430
0.5842 Remote Similarity NPC23721
0.5827 Remote Similarity NPC478137
0.582 Remote Similarity NPC133420
0.5806 Remote Similarity NPC476276
0.5806 Remote Similarity NPC207820
0.5785 Remote Similarity NPC247060
0.5785 Remote Similarity NPC50815
0.5781 Remote Similarity NPC272166
0.578 Remote Similarity NPC226982
0.578 Remote Similarity NPC277341
0.5766 Remote Similarity NPC41162
0.5763 Remote Similarity NPC289140
0.576 Remote Similarity NPC274895
0.5748 Remote Similarity NPC469865
0.5741 Remote Similarity NPC90839
0.5739 Remote Similarity NPC17143
0.5739 Remote Similarity NPC47230
0.5714 Remote Similarity NPC475646
0.5691 Remote Similarity NPC475239
0.5682 Remote Similarity NPC477140
0.5682 Remote Similarity NPC477143
0.5682 Remote Similarity NPC13351
0.568 Remote Similarity NPC159367
0.568 Remote Similarity NPC470072
0.566 Remote Similarity NPC80447
0.5656 Remote Similarity NPC471083
0.5649 Remote Similarity NPC470300
0.5649 Remote Similarity NPC474006
0.5645 Remote Similarity NPC55462
0.5645 Remote Similarity NPC476328
0.5625 Remote Similarity NPC116881
0.5625 Remote Similarity NPC314550
0.5625 Remote Similarity NPC57163
0.5614 Remote Similarity NPC473525
0.561 Remote Similarity NPC476877
0.5606 Remote Similarity NPC470788
0.5603 Remote Similarity NPC99864
0.5603 Remote Similarity NPC473056

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472856 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
0.5888 Remote Similarity NPD529 Approved
0.5827 Remote Similarity NPD1376 Discontinued
0.5781 Remote Similarity NPD1000 Clinical (unspecified phase)
0.5772 Remote Similarity NPD7333 Discontinued
0.563 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5603 Remote Similarity NPD8415 Approved

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL3590536
ZINC  

Physicochemical Properties

Molecular Weight:  278.16
ALogP:  
MLogP:  2.56
XLogP:  
# Rotatable Bonds:  1
Polar Surface Area:  57.61
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  4
# Heavy Atoms:  20

Download Data

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