Natural Product: NPC86452

Natural Product ID:  NPC86452
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C12H14N2O2
Standard InCHIKey:  PCYQRXYBKKZUSR-ZJUUUORDSA-N
Standard InCHI:  InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m1/s1
Canonical SMILES:  O=CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
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
NPO7011 Chamomilla recutita NA NA NA UNPD*
NPO4061 Trollius europaeus Species Ranunculaceae Eukaryota UNPD*
NPO546 Candida albicans Species Debaryomycetaceae Eukaryota UNPD*
NPO11127 Inulanthera calva Species Asteraceae Eukaryota UNPD*
NPO15875 Scolopia chinensis Species Salicaceae Eukaryota UNPD*
NPO12152 Nicotiana raimondii Species Solanaceae Eukaryota UNPD*
NPO24639 Streptomyces filamentosus Species Streptomycetaceae Bacteria UNPD*
NPO26656 Heliotropium hirsutissimum Species Heliotropiaceae Eukaryota UNPD*
NPO9830 Arum maximum Species Araceae Eukaryota UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 31622.8 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 NPC86452 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 NPC244256
0.9444 High Similarity NPC63284
0.9315 High Similarity NPC214125
0.9315 High Similarity NPC320667
0.8947 High Similarity NPC267203
0.8947 High Similarity NPC77890
0.8947 High Similarity NPC132858
0.8395 Intermediate Similarity NPC234822
0.8395 Intermediate Similarity NPC61321
0.8395 Intermediate Similarity NPC135639
0.8395 Intermediate Similarity NPC143344
0.8395 Intermediate Similarity NPC78058
0.7778 Intermediate Similarity NPC127430
0.7778 Intermediate Similarity NPC120699
0.7529 Intermediate Similarity NPC207048
0.7317 Intermediate Similarity NPC308050
0.7108 Intermediate Similarity NPC25513
0.6957 Remote Similarity NPC145707
0.6933 Remote Similarity NPC42477
0.6771 Remote Similarity NPC91036
0.6744 Remote Similarity NPC268580
0.6667 Remote Similarity NPC206660
0.6566 Remote Similarity NPC144714
0.6566 Remote Similarity NPC100810
0.6437 Remote Similarity NPC28529
0.6311 Remote Similarity NPC472856
0.6279 Remote Similarity NPC34672
0.6234 Remote Similarity NPC385
0.6203 Remote Similarity NPC477461
0.6203 Remote Similarity NPC477459
0.6154 Remote Similarity NPC133923
0.6019 Remote Similarity NPC143173
0.6 Remote Similarity NPC252684
0.5978 Remote Similarity NPC255430
0.5934 Remote Similarity NPC209232
0.5854 Remote Similarity NPC476559
0.5833 Remote Similarity NPC76869
0.5833 Remote Similarity NPC305602
0.5833 Remote Similarity NPC477460
0.5833 Remote Similarity NPC17497
0.573 Remote Similarity NPC281154
0.5679 Remote Similarity NPC470738
0.5657 Remote Similarity NPC473056
0.5625 Remote Similarity NPC231129

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC86452 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
0.8947 High Similarity NPD529 Approved
0.6707 Remote Similarity NPD815 Approved
0.6707 Remote Similarity NPD816 Approved
0.5926 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5778 Remote Similarity NPD836 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   6604689
ChEMBL   CHEMBL1396784
ZINC  

Physicochemical Properties

Molecular Weight:  218.11
ALogP:  -1.4714
MLogP:  2.34
XLogP:  -0.459
# Rotatable Bonds:  1
Polar Surface Area:  40.62
# H-Bond Aceptor:  4
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  16

Download Data

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Biological Activities  
Similar NPs/Drugs