Drug Information

Drug ID:  NPD1694
Drug Name:  
Molecular Formula:  C15H18O3
Canonical SMILES:  C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C2=C(C)C(=O)C=C1)C
Standard InCHI:  InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10?,13-,15-/m0/s1
Standard InCHIKey:  XJHDMGJURBVLLE-RNZCDDJGSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1694

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
High Similarity 1.0 NPC177932
High Similarity 0.9398 NPC215831
High Similarity 0.9286 NPC73995
High Similarity 0.8953 NPC152467
High Similarity 0.8864 NPC477129
High Similarity 0.8864 NPC477130
High Similarity 0.8795 NPC22611
High Similarity 0.878 NPC475665
High Similarity 0.8778 NPC91695
High Similarity 0.8778 NPC70145
High Similarity 0.8721 NPC477128
High Similarity 0.8721 NPC226863
High Similarity 0.869 NPC30486
High Similarity 0.8636 NPC252433
High Similarity 0.8621 NPC173042
High Similarity 0.8588 NPC189311
High Similarity 0.8556 NPC183012
High Similarity 0.8554 NPC38642
Intermediate Similarity 0.8452 NPC178676
Intermediate Similarity 0.8452 NPC186276
Intermediate Similarity 0.8444 NPC470697
Intermediate Similarity 0.8434 NPC195424
Intermediate Similarity 0.8427 NPC233345
Intermediate Similarity 0.8427 NPC186363
Intermediate Similarity 0.8395 NPC40353
Intermediate Similarity 0.8372 NPC110405
Intermediate Similarity 0.837 NPC84335
Intermediate Similarity 0.837 NPC38530
Intermediate Similarity 0.8353 NPC193198
Intermediate Similarity 0.8333 NPC475657
Intermediate Similarity 0.8333 NPC282293
Intermediate Similarity 0.8315 NPC8062
Intermediate Similarity 0.8315 NPC220454
Intermediate Similarity 0.8315 NPC469595
Intermediate Similarity 0.8315 NPC469372
Intermediate Similarity 0.8315 NPC212679
Intermediate Similarity 0.8313 NPC150646
Intermediate Similarity 0.8295 NPC277771
Intermediate Similarity 0.8293 NPC187568
Intermediate Similarity 0.8293 NPC316500
Intermediate Similarity 0.8293 NPC41780
Intermediate Similarity 0.8276 NPC250981
Intermediate Similarity 0.8242 NPC38830
Intermediate Similarity 0.8235 NPC226988
Intermediate Similarity 0.8222 NPC49420
Intermediate Similarity 0.8222 NPC473944
Intermediate Similarity 0.8202 NPC5509
Intermediate Similarity 0.8202 NPC168131
Intermediate Similarity 0.8193 NPC184737
Intermediate Similarity 0.8172 NPC2049
Intermediate Similarity 0.8161 NPC33570
Intermediate Similarity 0.8161 NPC161957
Intermediate Similarity 0.8161 NPC52628
Intermediate Similarity 0.8161 NPC21471
Intermediate Similarity 0.814 NPC194637
Intermediate Similarity 0.8085 NPC252295
Intermediate Similarity 0.8072 NPC65603
Intermediate Similarity 0.8068 NPC220478
Intermediate Similarity 0.8046 NPC159635
Intermediate Similarity 0.8046 NPC219011
Intermediate Similarity 0.8043 NPC84893
Intermediate Similarity 0.8041 NPC189616
Intermediate Similarity 0.8023 NPC200513
Intermediate Similarity 0.8022 NPC65513
Intermediate Similarity 0.8 NPC288699
Intermediate Similarity 0.8 NPC473219
Intermediate Similarity 0.8 NPC284561
Intermediate Similarity 0.8 NPC268827
Intermediate Similarity 0.8 NPC470761
Intermediate Similarity 0.7979 NPC474343
Intermediate Similarity 0.7979 NPC110937
Intermediate Similarity 0.7979 NPC292133
Intermediate Similarity 0.7976 NPC35574
Intermediate Similarity 0.7976 NPC128276
Intermediate Similarity 0.7976 NPC471220
Intermediate Similarity 0.7959 NPC477125
Intermediate Similarity 0.7957 NPC316215
Intermediate Similarity 0.7955 NPC476678
Intermediate Similarity 0.7952 NPC235906
Intermediate Similarity 0.7952 NPC41017
Intermediate Similarity 0.7938 NPC132395
Intermediate Similarity 0.7938 NPC471365
Intermediate Similarity 0.7938 NPC471364
Intermediate Similarity 0.7938 NPC254202
Intermediate Similarity 0.7935 NPC166346
Intermediate Similarity 0.7935 NPC115021
Intermediate Similarity 0.7935 NPC139692
Intermediate Similarity 0.7935 NPC79117
Intermediate Similarity 0.7931 NPC118423
Intermediate Similarity 0.7931 NPC39588
Intermediate Similarity 0.7917 NPC168319
Intermediate Similarity 0.7917 NPC194028
Intermediate Similarity 0.7912 NPC158488
Intermediate Similarity 0.7912 NPC475965
Intermediate Similarity 0.7912 NPC161638
Intermediate Similarity 0.7912 NPC76286
Intermediate Similarity 0.7912 NPC474842
Intermediate Similarity 0.7907 NPC42470
Intermediate Similarity 0.7895 NPC108368
Intermediate Similarity 0.7895 NPC216478
Intermediate Similarity 0.7895 NPC57079
Intermediate Similarity 0.7895 NPC316598
Intermediate Similarity 0.7895 NPC176845
Intermediate Similarity 0.7895 NPC23364
Intermediate Similarity 0.7889 NPC474845
Intermediate Similarity 0.7882 NPC63649
Intermediate Similarity 0.7882 NPC472965
Intermediate Similarity 0.7882 NPC264227
Intermediate Similarity 0.7872 NPC307164
Intermediate Similarity 0.7872 NPC202833
Intermediate Similarity 0.7872 NPC112654
Intermediate Similarity 0.7865 NPC9231
Intermediate Similarity 0.7865 NPC85698
Intermediate Similarity 0.7865 NPC6979
Intermediate Similarity 0.7857 NPC189206
Intermediate Similarity 0.7857 NPC57744
Intermediate Similarity 0.7849 NPC250075
Intermediate Similarity 0.7841 NPC475100
Intermediate Similarity 0.7841 NPC470011
Intermediate Similarity 0.7841 NPC149869
Intermediate Similarity 0.7841 NPC139566
Intermediate Similarity 0.7835 NPC58329
Intermediate Similarity 0.7831 NPC138408
Intermediate Similarity 0.7831 NPC155587
Intermediate Similarity 0.7831 NPC193351
Intermediate Similarity 0.7831 NPC226669
Intermediate Similarity 0.7826 NPC72845
Intermediate Similarity 0.7826 NPC303697
Intermediate Similarity 0.7826 NPC284185
Intermediate Similarity 0.7816 NPC268122
Intermediate Similarity 0.7812 NPC474012
Intermediate Similarity 0.7812 NPC470906
Intermediate Similarity 0.7812 NPC476299
Intermediate Similarity 0.7802 NPC177141
Intermediate Similarity 0.7802 NPC50488
Intermediate Similarity 0.7802 NPC474396
Intermediate Similarity 0.7791 NPC69271
Intermediate Similarity 0.7791 NPC172013
Intermediate Similarity 0.7791 NPC74673
Intermediate Similarity 0.7791 NPC302426
Intermediate Similarity 0.7789 NPC10057
Intermediate Similarity 0.7789 NPC253826
Intermediate Similarity 0.7778 NPC305029
Intermediate Similarity 0.7778 NPC175293
Intermediate Similarity 0.7778 NPC477228
Intermediate Similarity 0.7778 NPC181103
Intermediate Similarity 0.7778 NPC312561
Intermediate Similarity 0.7766 NPC33473
Intermediate Similarity 0.7766 NPC473369
Intermediate Similarity 0.7766 NPC295347
Intermediate Similarity 0.7753 NPC300985
Intermediate Similarity 0.7753 NPC65661
Intermediate Similarity 0.7753 NPC147921
Intermediate Similarity 0.7753 NPC86316
Intermediate Similarity 0.7753 NPC106416
Intermediate Similarity 0.7753 NPC323765
Intermediate Similarity 0.7742 NPC229976
Intermediate Similarity 0.7738 NPC27205
Intermediate Similarity 0.7738 NPC266159
Intermediate Similarity 0.7738 NPC92489
Intermediate Similarity 0.7738 NPC472967
Intermediate Similarity 0.7738 NPC473223
Intermediate Similarity 0.7732 NPC224720
Intermediate Similarity 0.7732 NPC476223
Intermediate Similarity 0.7732 NPC476240
Intermediate Similarity 0.7732 NPC310981
Intermediate Similarity 0.7727 NPC215294
Intermediate Similarity 0.7727 NPC222358
Intermediate Similarity 0.7727 NPC470948
Intermediate Similarity 0.7717 NPC101651
Intermediate Similarity 0.7717 NPC159748
Intermediate Similarity 0.7717 NPC471818
Intermediate Similarity 0.7717 NPC273199
Intermediate Similarity 0.7717 NPC253144
Intermediate Similarity 0.7717 NPC51486
Intermediate Similarity 0.7711 NPC476355
Intermediate Similarity 0.7708 NPC478056
Intermediate Similarity 0.7708 NPC234617
Intermediate Similarity 0.7708 NPC124703
Intermediate Similarity 0.7701 NPC471325
Intermediate Similarity 0.7701 NPC474955
Intermediate Similarity 0.7701 NPC281949
Intermediate Similarity 0.7701 NPC25684
Intermediate Similarity 0.7701 NPC301477
Intermediate Similarity 0.77 NPC133422
Intermediate Similarity 0.77 NPC110496
Intermediate Similarity 0.7692 NPC472302
Intermediate Similarity 0.7692 NPC477302
Intermediate Similarity 0.7692 NPC24816
Intermediate Similarity 0.7692 NPC136879
Intermediate Similarity 0.7684 NPC242848
Intermediate Similarity 0.7684 NPC29952
Intermediate Similarity 0.7684 NPC154526
Intermediate Similarity 0.7684 NPC134072
Intermediate Similarity 0.7684 NPC234993
Intermediate Similarity 0.7684 NPC472363
Intermediate Similarity 0.7684 NPC472362
Intermediate Similarity 0.7683 NPC129665
Intermediate Similarity 0.7683 NPC163003
Intermediate Similarity 0.7677 NPC296950

Drug Structure

External Identifiers

TTD   DNAP001598
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10944720
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  246.13
ALogP  1.2533
MLogP  2.78
XLogP  2.045
HDA  3
HBD  0
Rotatable Bonds  3
TPSA  43.37
RO5 Violation  0