Natural Product: NPC472829

Natural Product ID:  NPC472829
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C16H25NS
Standard InCHIKey:  DAZOUEIRWBZBJQ-XOUADPBQSA-N
Standard InCHI:  InChI=1S/C16H25NS/c1-14(2)9-13-12(14)5-8-15(3)6-4-7-16(13,10-15)17-11-18/h12-13H,4-10H2,1-3H3/t12-,13-,15-,16+/m1/s1
Canonical SMILES:  S=C=N[C@@]12CCC[C@](C1)(C)CC[C@@H]1[C@H]2CC1(C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  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 NPC472829 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC472829 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID  
ChEMBL   CHEMBL3586300
ZINC  

Physicochemical Properties

Molecular Weight:  263.17
ALogP:  1.8158
MLogP:  3
XLogP:  6.736
# Rotatable Bonds:  4
Polar Surface Area:  44.45
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  18

Download Data

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