Drug Information

Drug ID:  NPD1733
Drug Name:  
Molecular Formula:  C15H20O3
Canonical SMILES:  C/C/1=CCC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2
Standard InCHI:  "InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1"
Standard InCHIKey:  KTEXNACQROZXEV-PVLRGYAZSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1733

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC38468
High Similarity 1.0 NPC192678
High Similarity 1.0 NPC319795
High Similarity 1.0 NPC50362
High Similarity 1.0 NPC55307
High Similarity 1.0 NPC488056
High Similarity 1.0 NPC511659
High Similarity 1.0 NPC520414
High Similarity 1.0 NPC584054
High Similarity 1.0 NPC605079
High Similarity 1.0 NPC605520
High Similarity 1.0 NPC608134
Intermediate Similarity 0.7708 NPC16018
Intermediate Similarity 0.7708 NPC608845
Remote Similarity 0.6939 NPC49342
Remote Similarity 0.6939 NPC251385
Remote Similarity 0.6939 NPC506739
Remote Similarity 0.6939 NPC516540
Remote Similarity 0.6939 NPC588502
Remote Similarity 0.6735 NPC551836
Remote Similarity 0.6471 NPC511091
Remote Similarity 0.6415 NPC516754
Remote Similarity 0.64 NPC499547
Remote Similarity 0.6346 NPC303942
Remote Similarity 0.6346 NPC57405
Remote Similarity 0.6346 NPC559577
Remote Similarity 0.6346 NPC569804
Remote Similarity 0.6346 NPC572618
Remote Similarity 0.6327 NPC207188
Remote Similarity 0.6327 NPC151610
Remote Similarity 0.6327 NPC182277
Remote Similarity 0.6327 NPC520097
Remote Similarity 0.6327 NPC534889
Remote Similarity 0.6327 NPC569151
Remote Similarity 0.6296 NPC605339
Remote Similarity 0.6275 NPC214614
Remote Similarity 0.6275 NPC67912
Remote Similarity 0.6275 NPC281344
Remote Similarity 0.6275 NPC26964
Remote Similarity 0.6275 NPC514639
Remote Similarity 0.6275 NPC521259
Remote Similarity 0.6275 NPC527510
Remote Similarity 0.6275 NPC573715
Remote Similarity 0.6226 NPC89520
Remote Similarity 0.6226 NPC275875
Remote Similarity 0.6226 NPC503440
Remote Similarity 0.6226 NPC505463
Remote Similarity 0.6154 NPC151770
Remote Similarity 0.6154 NPC167744
Remote Similarity 0.6154 NPC122862
Remote Similarity 0.6154 NPC17828
Remote Similarity 0.6154 NPC57337
Remote Similarity 0.6154 NPC499489
Remote Similarity 0.6154 NPC507768
Remote Similarity 0.6154 NPC536614
Remote Similarity 0.6154 NPC536618
Remote Similarity 0.6154 NPC556122
Remote Similarity 0.6154 NPC589396
Remote Similarity 0.6154 NPC593773
Remote Similarity 0.6111 NPC292753
Remote Similarity 0.6111 NPC64957
Remote Similarity 0.6111 NPC517392
Remote Similarity 0.6111 NPC517907
Remote Similarity 0.6111 NPC540517
Remote Similarity 0.6111 NPC548761
Remote Similarity 0.6111 NPC549204
Remote Similarity 0.6038 NPC202944
Remote Similarity 0.6038 NPC190749
Remote Similarity 0.6038 NPC513845
Remote Similarity 0.6038 NPC558496
Remote Similarity 0.6 NPC112767
Remote Similarity 0.6 NPC471147
Remote Similarity 0.6 NPC569154
Remote Similarity 0.6 NPC570972
Remote Similarity 0.5965 NPC482125
Remote Similarity 0.5965 NPC482124
Remote Similarity 0.5965 NPC565277
Remote Similarity 0.5965 NPC573102
Remote Similarity 0.5965 NPC576597
Remote Similarity 0.5926 NPC484396
Remote Similarity 0.5926 NPC551955
Remote Similarity 0.5818 NPC127267
Remote Similarity 0.5818 NPC596067
Remote Similarity 0.5789 NPC475659
Remote Similarity 0.5789 NPC519963
Remote Similarity 0.569 NPC487572
Remote Similarity 0.569 NPC473859
Remote Similarity 0.569 NPC511715
Remote Similarity 0.569 NPC516696
Remote Similarity 0.566 NPC7051
Remote Similarity 0.566 NPC553343
Remote Similarity 0.566 NPC565119
Remote Similarity 0.5593 NPC527226
Remote Similarity 0.5593 NPC550982
Remote Similarity 0.5517 NPC231889
Remote Similarity 0.5517 NPC271852
Remote Similarity 0.5517 NPC517083
Remote Similarity 0.5517 NPC535140
Remote Similarity 0.5517 NPC557656
Remote Similarity 0.5517 NPC568078
Remote Similarity 0.5517 NPC568366
Remote Similarity 0.5517 NPC584856
Remote Similarity 0.5517 NPC585367
Remote Similarity 0.551 NPC58956
Remote Similarity 0.551 NPC45016
Remote Similarity 0.551 NPC61757
Remote Similarity 0.551 NPC163003
Remote Similarity 0.551 NPC186324
Remote Similarity 0.551 NPC295633
Remote Similarity 0.551 NPC269206
Remote Similarity 0.551 NPC58522
Remote Similarity 0.551 NPC38238
Remote Similarity 0.551 NPC504687
Remote Similarity 0.551 NPC506657
Remote Similarity 0.551 NPC507532
Remote Similarity 0.551 NPC518431
Remote Similarity 0.551 NPC523143
Remote Similarity 0.551 NPC529459
Remote Similarity 0.551 NPC543009
Remote Similarity 0.551 NPC586803
Remote Similarity 0.551 NPC606824
Remote Similarity 0.5424 NPC30869
Remote Similarity 0.5424 NPC483718
Remote Similarity 0.5424 NPC498855
Remote Similarity 0.5424 NPC570002
Remote Similarity 0.5424 NPC582114
Remote Similarity 0.5357 NPC73617
Remote Similarity 0.5357 NPC272814
Remote Similarity 0.5357 NPC516438
Remote Similarity 0.5357 NPC556809
Remote Similarity 0.5357 NPC566680
Remote Similarity 0.5357 NPC573389
Remote Similarity 0.5345 NPC518485
Remote Similarity 0.5345 NPC584244
Remote Similarity 0.5333 NPC495239
Remote Similarity 0.5333 NPC501279
Remote Similarity 0.5333 NPC502558
Remote Similarity 0.5333 NPC546601
Remote Similarity 0.5283 NPC558186
Remote Similarity 0.5263 NPC481994
Remote Similarity 0.5263 NPC535953
Remote Similarity 0.5263 NPC538835
Remote Similarity 0.5263 NPC586603
Remote Similarity 0.5254 NPC329857
Remote Similarity 0.5254 NPC469718
Remote Similarity 0.5254 NPC493103
Remote Similarity 0.5254 NPC510986
Remote Similarity 0.5254 NPC554760
Remote Similarity 0.5254 NPC587697
Remote Similarity 0.5254 NPC589268
Remote Similarity 0.5246 NPC288876
Remote Similarity 0.5246 NPC497376
Remote Similarity 0.5246 NPC536118
Remote Similarity 0.5246 NPC580773
Remote Similarity 0.5185 NPC126271
Remote Similarity 0.5185 NPC256273
Remote Similarity 0.5185 NPC502689
Remote Similarity 0.5185 NPC537595
Remote Similarity 0.5185 NPC609944
Remote Similarity 0.5179 NPC70251
Remote Similarity 0.5179 NPC475881
Remote Similarity 0.5172 NPC481908
Remote Similarity 0.5172 NPC481801
Remote Similarity 0.5172 NPC481993
Remote Similarity 0.5172 NPC511065
Remote Similarity 0.5172 NPC542712
Remote Similarity 0.5172 NPC577195
Remote Similarity 0.5167 NPC329140
Remote Similarity 0.5167 NPC474035
Remote Similarity 0.5167 NPC215988
Remote Similarity 0.5167 NPC81386
Remote Similarity 0.5167 NPC239809
Remote Similarity 0.5167 NPC60689
Remote Similarity 0.5167 NPC507457
Remote Similarity 0.5167 NPC510862
Remote Similarity 0.5167 NPC513996
Remote Similarity 0.5167 NPC561008
Remote Similarity 0.5167 NPC570599
Remote Similarity 0.5167 NPC586763
Remote Similarity 0.5167 NPC587372
Remote Similarity 0.5094 NPC93213
Remote Similarity 0.5094 NPC587338
Remote Similarity 0.5085 NPC1897
Remote Similarity 0.5085 NPC215880
Remote Similarity 0.5085 NPC496301
Remote Similarity 0.5085 NPC500625
Remote Similarity 0.5085 NPC536967
Remote Similarity 0.5082 NPC588596

Drug Structure

External Identifiers

TTD   DNC001093
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   7251185
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  248.14
ALogP  1.7578
MLogP  2.78
XLogP  2.449
HDA  3
HBD  0
Rotatable Bonds  2
TPSA  38.83
RO5 Violation  0