Natural Product: NPC234822

Natural Product ID:  NPC234822
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C15H20N2O
Standard InCHIKey:  FQEQMASDZFXSJI-RWMBFGLXSA-N
Standard InCHI:  InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m0/s1
Canonical SMILES:  O=c1cccc2n1C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2
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
NPO18510 Dendrobium cariniferum Species Orchidaceae Eukaryota UNPD*
NPO7795 Calonectria kyotensis Species Nectriaceae Eukaryota UNPD*
NPO26595 Cryptocarya amygdalina Species Lauraceae Eukaryota UNPD*
NPO13564 Leucospermum reflexum Species Proteaceae Eukaryota UNPD*
NPO25726 Streptomyces echinoruber Species Streptomycetaceae Bacteria UNPD*
NPO18975 Melilotus messanensis Species Fabaceae Eukaryota UNPD*
NPO18441 Solanum tequilense Species Solanaceae Eukaryota UNPD*
NPO26177 Macrophomina phaseoli Species Botryosphaeriaceae Eukaryota UNPD*
NPO2992 Calonectria nivalis Species Nectriaceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 12589.3 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 25118.9 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 NPC234822 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
1.0 High Similarity NPC143344
1.0 High Similarity NPC61321
1.0 High Similarity NPC78058
1.0 High Similarity NPC135639
0.9359 High Similarity NPC120699
0.9359 High Similarity NPC127430
0.8861 High Similarity NPC308050
0.8846 High Similarity NPC63284
0.8795 High Similarity NPC207048
0.8734 High Similarity NPC320667
0.8734 High Similarity NPC214125
0.8395 Intermediate Similarity NPC86452
0.8395 Intermediate Similarity NPC244256
0.8193 Intermediate Similarity NPC268580
0.8193 Intermediate Similarity NPC77890
0.8193 Intermediate Similarity NPC267203
0.8193 Intermediate Similarity NPC132858
0.8111 Intermediate Similarity NPC145707
0.7684 Intermediate Similarity NPC91036
0.7449 Intermediate Similarity NPC144714
0.7449 Intermediate Similarity NPC100810
0.7303 Intermediate Similarity NPC255430
0.7157 Intermediate Similarity NPC472856
0.6914 Remote Similarity NPC206660
0.6774 Remote Similarity NPC57163
0.6774 Remote Similarity NPC116881
0.675 Remote Similarity NPC42477
0.6667 Remote Similarity NPC477461
0.6667 Remote Similarity NPC477459
0.6556 Remote Similarity NPC25513
0.6514 Remote Similarity NPC143173
0.6506 Remote Similarity NPC476559
0.6322 Remote Similarity NPC48448
0.6322 Remote Similarity NPC290231
0.6322 Remote Similarity NPC206241
0.6322 Remote Similarity NPC68043
0.6322 Remote Similarity NPC180401
0.6322 Remote Similarity NPC271803
0.6322 Remote Similarity NPC266383
0.6296 Remote Similarity NPC231129
0.6289 Remote Similarity NPC157479
0.6279 Remote Similarity NPC76869
0.6279 Remote Similarity NPC477460
0.6265 Remote Similarity NPC252684
0.622 Remote Similarity NPC82919
0.6186 Remote Similarity NPC147513
0.6154 Remote Similarity NPC34672
0.6129 Remote Similarity NPC28529
0.6098 Remote Similarity NPC385
0.6061 Remote Similarity NPC305602
0.6061 Remote Similarity NPC17497
0.6042 Remote Similarity NPC215474
0.604 Remote Similarity NPC473056
0.6024 Remote Similarity NPC133923
0.602 Remote Similarity NPC76283
0.6 Remote Similarity NPC476560
0.5978 Remote Similarity NPC80447
0.5957 Remote Similarity NPC473446
0.5957 Remote Similarity NPC473695
0.5833 Remote Similarity NPC474001
0.5833 Remote Similarity NPC209232
0.5773 Remote Similarity NPC90150
0.5769 Remote Similarity NPC247316
0.575 Remote Similarity NPC228980
0.575 Remote Similarity NPC243635
0.575 Remote Similarity NPC151004
0.5701 Remote Similarity NPC472258
0.566 Remote Similarity NPC256452
0.5638 Remote Similarity NPC281154

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC234822 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
0.8193 Intermediate Similarity NPD529 Approved
0.6744 Remote Similarity NPD816 Approved
0.6744 Remote Similarity NPD815 Approved
0.6422 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5902 Remote Similarity NPD3549 Approved
0.5902 Remote Similarity NPD3550 Clinical (unspecified phase)
0.5902 Remote Similarity NPD3547 Approved
0.575 Remote Similarity NPD1821 Approved
0.575 Remote Similarity NPD1823 Approved
0.575 Remote Similarity NPD1822 Approved
0.5641 Remote Similarity NPD5180 Approved
0.5641 Remote Similarity NPD5179 Approved
0.5641 Remote Similarity NPD5181 Approved

Structure

External Identifiers

PubChem CID   682648
ChEMBL   CHEMBL1454284
ZINC  

Physicochemical Properties

Molecular Weight:  244.16
ALogP:  -1.6689
MLogP:  2.78
XLogP:  0.889
# Rotatable Bonds:  0
Polar Surface Area:  23.55
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  4
# Heavy Atoms:  18

Download Data

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