Natural Product: NPC25513

Natural Product ID:  NPC25513
Common Name:   Cyfusine
IUPAC Name:   1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one
Synonyms:  
Molecular Formula:   C10H12N2O
Standard InCHIKey:  CXOGMMQKRNROKJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2
Canonical SMILES:  O=c1cccc2n1CC1C2CNC1
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
NPO11889 Dendrobium chrysanthum Species Orchidaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT412 Protein Complex Neuronal acetylcholine receptor; alpha4/beta2 Rattus norvegicus Ki = 16 nM 18356044
NPT411 Protein Complex Neuronal acetylcholine receptor; alpha3/beta4 Homo sapiens Ki > 500 nM 18356044
NPT414 Individual Protein Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus Ki > 500 nM 18356044

  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 NPC25513 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
0.8 Intermediate Similarity NPC132858
0.8 Intermediate Similarity NPC267203
0.8 Intermediate Similarity NPC77890
0.7284 Intermediate Similarity NPC63284
0.7195 Intermediate Similarity NPC320667
0.7195 Intermediate Similarity NPC214125
0.7108 Intermediate Similarity NPC244256
0.7108 Intermediate Similarity NPC86452
0.6667 Remote Similarity NPC385
0.6579 Remote Similarity NPC133923
0.6556 Remote Similarity NPC61321
0.6556 Remote Similarity NPC78058
0.6556 Remote Similarity NPC135639
0.6556 Remote Similarity NPC234822
0.6556 Remote Similarity NPC143344
0.641 Remote Similarity NPC252684
0.6282 Remote Similarity NPC470738
0.6076 Remote Similarity NPC42477
0.6 Remote Similarity NPC127430
0.6 Remote Similarity NPC472194
0.6 Remote Similarity NPC120699
0.5895 Remote Similarity NPC476141
0.5854 Remote Similarity NPC206660
0.5833 Remote Similarity NPC76869
0.5833 Remote Similarity NPC477460
0.5765 Remote Similarity NPC96272
0.5714 Remote Similarity NPC28529
0.5684 Remote Similarity NPC207048
0.5604 Remote Similarity NPC308050

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC25513 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
0.8 Intermediate Similarity NPD529 Approved
0.6117 Remote Similarity NPD2905 Discontinued
0.5979 Remote Similarity NPD1691 Clinical (unspecified phase)
0.5747 Remote Similarity NPD815 Approved
0.5747 Remote Similarity NPD816 Approved

Structure

External Identifiers

PubChem CID   11708150
ChEMBL   CHEMBL404660
ZINC  

Physicochemical Properties

Molecular Weight:  176.09
ALogP:  -1.2505
MLogP:  2.23
XLogP:  -0.609
# Rotatable Bonds:  0
Polar Surface Area:  32.34
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  13

Download Data

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Similar NPs/Drugs