Drug Information

Drug ID:  NPD585
Drug Name:  
Molecular Formula:  C11H16O4
Canonical SMILES:  C=C[C@H]([C@@H]1O[C@H]1/C=C/C1O[C@H]1[C@H](O)C)O
Standard InCHI:  InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8?,9+,10+,11+/m1/s1
Standard InCHIKey:  DLVJMFOLJOOWFS-LMSNBXBHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD585

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Drug Structure

This browser does not support HTML5/Canvas.

External Identifiers

TTD   DPR000134
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6438725
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  212.10
ALogP  -0.3046
MLogP  2.23
XLogP  0.05
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  65.52
RO5 Violation  0