Drug Information

Drug ID:  NPD8144
Drug Name:  Decamethoxine
Molecular Formula:  C38H74N2O4
Canonical SMILES:  CC1CCC(C(C1)OC(=O)C[N+](CCCCCCCCCC[N+](CC(=O)OC1CC(C)CCC1C(C)C)(C)C)(C)C)C(C)C
Standard InCHI:  InChI=1S/C38H74N2O4/c1-29(2)33-21-19-31(5)25-35(33)43-37(41)27-39(7,8)23-17-15-13-11-12-14-16-18-24-40(9,10)28-38(42)44-36-26-32(6)20-22-34(36)30(3)4/h29-36H,11-28H2,1-10H3/q+2
Standard InCHIKey:  ZADGGFKUEYIBJC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8144

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

Similarity Level Similarity Score Natural Product ID
Remote Similarity 0.6706 NPC473741
Remote Similarity 0.6706 NPC477145
Remote Similarity 0.662 NPC274261
Remote Similarity 0.662 NPC291724
Remote Similarity 0.6548 NPC86064
Remote Similarity 0.65 NPC287638
Remote Similarity 0.65 NPC233274
Remote Similarity 0.65 NPC194750
Remote Similarity 0.6494 NPC204173
Remote Similarity 0.6429 NPC178919
Remote Similarity 0.6429 NPC263281
Remote Similarity 0.6429 NPC43219
Remote Similarity 0.6374 NPC175419
Remote Similarity 0.6321 NPC474459
Remote Similarity 0.6311 NPC36497
Remote Similarity 0.6277 NPC322966
Remote Similarity 0.6264 NPC323180
Remote Similarity 0.6262 NPC474452
Remote Similarity 0.6237 NPC171698
Remote Similarity 0.6237 NPC321340
Remote Similarity 0.6237 NPC270957
Remote Similarity 0.6237 NPC119633
Remote Similarity 0.622 NPC476928
Remote Similarity 0.62 NPC220234
Remote Similarity 0.6173 NPC326651
Remote Similarity 0.6173 NPC322319
Remote Similarity 0.6173 NPC325117
Remote Similarity 0.6163 NPC74639
Remote Similarity 0.6154 NPC86906
Remote Similarity 0.6145 NPC29598
Remote Similarity 0.6145 NPC212866
Remote Similarity 0.61 NPC292819
Remote Similarity 0.6078 NPC39473
Remote Similarity 0.6075 NPC472313
Remote Similarity 0.6064 NPC323958
Remote Similarity 0.6044 NPC109533
Remote Similarity 0.6042 NPC323156
Remote Similarity 0.6024 NPC10716
Remote Similarity 0.6018 NPC470594
Remote Similarity 0.6018 NPC470593
Remote Similarity 0.6 NPC471843
Remote Similarity 0.6 NPC255050
Remote Similarity 0.6 NPC127553
Remote Similarity 0.6 NPC216090
Remote Similarity 0.5979 NPC476019
Remote Similarity 0.5977 NPC272359
Remote Similarity 0.5963 NPC80834
Remote Similarity 0.5963 NPC469968
Remote Similarity 0.5955 NPC471151
Remote Similarity 0.5955 NPC212453
Remote Similarity 0.5946 NPC165396
Remote Similarity 0.5926 NPC72753
Remote Similarity 0.5909 NPC478105
Remote Similarity 0.5909 NPC477002
Remote Similarity 0.5889 NPC31031
Remote Similarity 0.5889 NPC243594
Remote Similarity 0.5882 NPC478256
Remote Similarity 0.5872 NPC79238
Remote Similarity 0.5872 NPC66862
Remote Similarity 0.5865 NPC301148
Remote Similarity 0.5865 NPC124554
Remote Similarity 0.5865 NPC5864
Remote Similarity 0.5862 NPC123122
Remote Similarity 0.5862 NPC208657
Remote Similarity 0.5862 NPC109510
Remote Similarity 0.5843 NPC474020
Remote Similarity 0.5843 NPC471046
Remote Similarity 0.5833 NPC218602
Remote Similarity 0.5824 NPC73013
Remote Similarity 0.5824 NPC474702
Remote Similarity 0.5824 NPC90839
Remote Similarity 0.5824 NPC477287
Remote Similarity 0.5824 NPC220379
Remote Similarity 0.5823 NPC240206
Remote Similarity 0.5823 NPC319991
Remote Similarity 0.5816 NPC312637
Remote Similarity 0.5812 NPC321197
Remote Similarity 0.5806 NPC93630
Remote Similarity 0.5795 NPC55508
Remote Similarity 0.5778 NPC84868
Remote Similarity 0.5776 NPC472458
Remote Similarity 0.5761 NPC261616
Remote Similarity 0.5761 NPC475456
Remote Similarity 0.5761 NPC304194
Remote Similarity 0.5755 NPC470596
Remote Similarity 0.5755 NPC124549
Remote Similarity 0.573 NPC186851
Remote Similarity 0.5728 NPC220111
Remote Similarity 0.5714 NPC471045
Remote Similarity 0.57 NPC469998
Remote Similarity 0.5699 NPC190940
Remote Similarity 0.5699 NPC288415
Remote Similarity 0.5699 NPC81006
Remote Similarity 0.5699 NPC45906
Remote Similarity 0.5699 NPC149908
Remote Similarity 0.5699 NPC73515
Remote Similarity 0.5699 NPC31313
Remote Similarity 0.5698 NPC178541
Remote Similarity 0.569 NPC242692
Remote Similarity 0.5686 NPC289140
Remote Similarity 0.5684 NPC227051
Remote Similarity 0.5682 NPC474755
Remote Similarity 0.5682 NPC475230
Remote Similarity 0.5682 NPC476718
Remote Similarity 0.5676 NPC477291
Remote Similarity 0.5664 NPC476955
Remote Similarity 0.5664 NPC476502
Remote Similarity 0.566 NPC198344
Remote Similarity 0.5652 NPC475340
Remote Similarity 0.5652 NPC476176
Remote Similarity 0.5652 NPC47808
Remote Similarity 0.5652 NPC305835
Remote Similarity 0.5647 NPC41542
Remote Similarity 0.5638 NPC477286
Remote Similarity 0.5638 NPC286786
Remote Similarity 0.5638 NPC47135
Remote Similarity 0.5638 NPC477284
Remote Similarity 0.5638 NPC286719
Remote Similarity 0.5631 NPC473537
Remote Similarity 0.5625 NPC478137
Remote Similarity 0.5618 NPC472944
Remote Similarity 0.5618 NPC472945
Remote Similarity 0.5607 NPC477001
Remote Similarity 0.5607 NPC477000
Remote Similarity 0.5604 NPC171658

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  622.56
ALogP  -3.112
MLogP  4.98
XLogP  10.068
HDA  4
HBD  0
Rotatable Bonds  31
TPSA  52.6
RO5 Violation  2