Drug Information

Drug ID:  NPD8345
Drug Name:  
Molecular Formula:  C42H78N2O14
Canonical SMILES:  COCCOCC1NC2C(C)CC(C)(O)C(OC3OC(C)CC(C3O)N(C)C)C(C)C(C(C(=O)OC(C(C(O1)C2C)(C)O)CC)C)OC1OC(C)C(C(C1)(C)OC)O
Standard InCHI:  InChI=1S/C42H78N2O14/c1-15-29-42(10,49)37-24(4)32(43-30(56-37)21-52-17-16-50-13)22(2)19-40(8,48)36(58-39-33(45)28(44(11)12)18-23(3)53-39)25(5)34(26(6)38(47)55-29)57-31-20-41(9,51-14)35(46)27(7)54-31/h22-37,39,43,45-46,48-49H,15-21H2,1-14H3
Standard InCHIKey:  WLOHNSSYAXHWNR-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8345

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

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External Identifiers

TTD   DAP000888
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   4580358
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  834.55
ALogP  -2.7246
MLogP  4.32
XLogP  1.555
HDA  16
HBD  5
Rotatable Bonds  30
TPSA  196.33
RO5 Violation  2