Drug Information

Drug ID:  NPD1698
Drug Name:  
Molecular Formula:  C15H18O4
Canonical SMILES:  C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C
Standard InCHI:  InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
Standard InCHIKey:  ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1698

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 NPC48803
High Similarity 1.0 NPC275960
High Similarity 1.0 NPC193645
High Similarity 1.0 NPC90121
High Similarity 0.9778 NPC169205
High Similarity 0.967 NPC141191
High Similarity 0.9667 NPC185553
High Similarity 0.9438 NPC70595
High Similarity 0.9438 NPC123177
High Similarity 0.9438 NPC74103
High Similarity 0.9438 NPC150978
High Similarity 0.9432 NPC117405
High Similarity 0.9432 NPC52198
High Similarity 0.9326 NPC253144
High Similarity 0.9231 NPC167219
High Similarity 0.9222 NPC284185
High Similarity 0.9167 NPC203659
High Similarity 0.9158 NPC225353
High Similarity 0.9062 NPC110989
High Similarity 0.9011 NPC111114
High Similarity 0.9011 NPC300312
High Similarity 0.9011 NPC261607
High Similarity 0.9 NPC168679
High Similarity 0.9 NPC12872
High Similarity 0.8977 NPC161957
High Similarity 0.8977 NPC33570
High Similarity 0.8977 NPC21471
High Similarity 0.8876 NPC104961
High Similarity 0.8876 NPC70422
High Similarity 0.8876 NPC70555
High Similarity 0.8842 NPC54843
High Similarity 0.8817 NPC289004
High Similarity 0.875 NPC39588
High Similarity 0.8696 NPC129419
High Similarity 0.866 NPC171759
High Similarity 0.8587 NPC268298
High Similarity 0.8571 NPC474747
High Similarity 0.8539 NPC215294
High Similarity 0.8526 NPC304886
High Similarity 0.8511 NPC135776
Intermediate Similarity 0.8485 NPC475871
Intermediate Similarity 0.8485 NPC475945
Intermediate Similarity 0.8469 NPC477950
Intermediate Similarity 0.8462 NPC236692
Intermediate Similarity 0.8462 NPC238593
Intermediate Similarity 0.8462 NPC309757
Intermediate Similarity 0.8444 NPC165287
Intermediate Similarity 0.8438 NPC142529
Intermediate Similarity 0.8438 NPC91771
Intermediate Similarity 0.8409 NPC223904
Intermediate Similarity 0.8404 NPC131209
Intermediate Similarity 0.837 NPC201658
Intermediate Similarity 0.837 NPC237540
Intermediate Similarity 0.8352 NPC165162
Intermediate Similarity 0.8351 NPC108475
Intermediate Similarity 0.8351 NPC213947
Intermediate Similarity 0.8351 NPC170143
Intermediate Similarity 0.8316 NPC200237
Intermediate Similarity 0.8316 NPC153590
Intermediate Similarity 0.8298 NPC71533
Intermediate Similarity 0.8298 NPC106510
Intermediate Similarity 0.8283 NPC474742
Intermediate Similarity 0.8261 NPC107787
Intermediate Similarity 0.8247 NPC126156
Intermediate Similarity 0.8242 NPC115786
Intermediate Similarity 0.8229 NPC473331
Intermediate Similarity 0.8229 NPC477131
Intermediate Similarity 0.8222 NPC89555
Intermediate Similarity 0.8218 NPC309190
Intermediate Similarity 0.8218 NPC100487
Intermediate Similarity 0.8218 NPC474741
Intermediate Similarity 0.8211 NPC133698
Intermediate Similarity 0.8202 NPC74673
Intermediate Similarity 0.8202 NPC69271
Intermediate Similarity 0.8191 NPC32922
Intermediate Similarity 0.8152 NPC78089
Intermediate Similarity 0.8132 NPC54468
Intermediate Similarity 0.8125 NPC473273
Intermediate Similarity 0.8125 NPC60386
Intermediate Similarity 0.8125 NPC308656
Intermediate Similarity 0.8125 NPC475302
Intermediate Similarity 0.8125 NPC473234
Intermediate Similarity 0.8125 NPC473263
Intermediate Similarity 0.8119 NPC475873
Intermediate Similarity 0.8113 NPC209058
Intermediate Similarity 0.8111 NPC10276
Intermediate Similarity 0.8111 NPC35089
Intermediate Similarity 0.8105 NPC62815
Intermediate Similarity 0.8105 NPC469368
Intermediate Similarity 0.81 NPC110443
Intermediate Similarity 0.81 NPC133907
Intermediate Similarity 0.81 NPC46998
Intermediate Similarity 0.81 NPC128733
Intermediate Similarity 0.81 NPC472753
Intermediate Similarity 0.81 NPC185141
Intermediate Similarity 0.809 NPC470244
Intermediate Similarity 0.809 NPC470239
Intermediate Similarity 0.8085 NPC476805
Intermediate Similarity 0.8065 NPC475461
Intermediate Similarity 0.8065 NPC150755
Intermediate Similarity 0.8065 NPC305475
Intermediate Similarity 0.8061 NPC18019
Intermediate Similarity 0.8061 NPC24956
Intermediate Similarity 0.8043 NPC141193
Intermediate Similarity 0.8043 NPC96259
Intermediate Similarity 0.8043 NPC191476
Intermediate Similarity 0.8043 NPC114979
Intermediate Similarity 0.8041 NPC262133
Intermediate Similarity 0.8041 NPC198853
Intermediate Similarity 0.8041 NPC469632
Intermediate Similarity 0.8041 NPC470013
Intermediate Similarity 0.8041 NPC323008
Intermediate Similarity 0.8041 NPC470010
Intermediate Similarity 0.8021 NPC286341
Intermediate Similarity 0.8021 NPC191339
Intermediate Similarity 0.802 NPC472754
Intermediate Similarity 0.8 NPC295312
Intermediate Similarity 0.8 NPC51507
Intermediate Similarity 0.8 NPC302426
Intermediate Similarity 0.8 NPC73052
Intermediate Similarity 0.8 NPC276356
Intermediate Similarity 0.8 NPC293418
Intermediate Similarity 0.8 NPC155935
Intermediate Similarity 0.8 NPC290508
Intermediate Similarity 0.8 NPC6823
Intermediate Similarity 0.7981 NPC475960
Intermediate Similarity 0.798 NPC311904
Intermediate Similarity 0.798 NPC474343
Intermediate Similarity 0.798 NPC477949
Intermediate Similarity 0.7979 NPC72513
Intermediate Similarity 0.7979 NPC118601
Intermediate Similarity 0.7961 NPC243998
Intermediate Similarity 0.7957 NPC125290
Intermediate Similarity 0.7957 NPC470755
Intermediate Similarity 0.7957 NPC255307
Intermediate Similarity 0.7941 NPC472755
Intermediate Similarity 0.7938 NPC469692
Intermediate Similarity 0.7938 NPC469645
Intermediate Similarity 0.7921 NPC47880
Intermediate Similarity 0.7921 NPC244456
Intermediate Similarity 0.7921 NPC469657
Intermediate Similarity 0.7917 NPC54065
Intermediate Similarity 0.7917 NPC297474
Intermediate Similarity 0.7917 NPC77337
Intermediate Similarity 0.7917 NPC19087
Intermediate Similarity 0.7917 NPC35809
Intermediate Similarity 0.7917 NPC145666
Intermediate Similarity 0.7912 NPC39411
Intermediate Similarity 0.7912 NPC470241
Intermediate Similarity 0.7912 NPC25684
Intermediate Similarity 0.7912 NPC255580
Intermediate Similarity 0.7912 NPC281949
Intermediate Similarity 0.7912 NPC301477
Intermediate Similarity 0.7905 NPC47951
Intermediate Similarity 0.7895 NPC178875
Intermediate Similarity 0.7895 NPC91248
Intermediate Similarity 0.7895 NPC476803
Intermediate Similarity 0.7895 NPC202672
Intermediate Similarity 0.7879 NPC476009
Intermediate Similarity 0.7872 NPC470242
Intermediate Similarity 0.7872 NPC261721
Intermediate Similarity 0.7864 NPC472756
Intermediate Similarity 0.7857 NPC53685
Intermediate Similarity 0.7857 NPC121825
Intermediate Similarity 0.785 NPC123855
Intermediate Similarity 0.785 NPC138757
Intermediate Similarity 0.785 NPC76550
Intermediate Similarity 0.7849 NPC156485
Intermediate Similarity 0.7849 NPC158756
Intermediate Similarity 0.7849 NPC476804
Intermediate Similarity 0.7843 NPC149371
Intermediate Similarity 0.7843 NPC86077
Intermediate Similarity 0.7835 NPC12172
Intermediate Similarity 0.7835 NPC171360
Intermediate Similarity 0.7835 NPC475925
Intermediate Similarity 0.7835 NPC63193
Intermediate Similarity 0.7835 NPC133888
Intermediate Similarity 0.7835 NPC208886
Intermediate Similarity 0.7835 NPC35959
Intermediate Similarity 0.7835 NPC184463
Intermediate Similarity 0.7835 NPC29821
Intermediate Similarity 0.7835 NPC219874
Intermediate Similarity 0.7835 NPC57304
Intermediate Similarity 0.7835 NPC293001
Intermediate Similarity 0.7835 NPC184063
Intermediate Similarity 0.783 NPC477103
Intermediate Similarity 0.783 NPC471884
Intermediate Similarity 0.783 NPC257240
Intermediate Similarity 0.7826 NPC229825
Intermediate Similarity 0.7822 NPC469872
Intermediate Similarity 0.7822 NPC288876
Intermediate Similarity 0.7822 NPC469864
Intermediate Similarity 0.7812 NPC212664
Intermediate Similarity 0.7812 NPC38392
Intermediate Similarity 0.78 NPC91695
Intermediate Similarity 0.78 NPC70145
Intermediate Similarity 0.7789 NPC190753
Intermediate Similarity 0.7788 NPC223450
Intermediate Similarity 0.7778 NPC52044
Intermediate Similarity 0.7778 NPC209355

Drug Structure

External Identifiers

TTD   DNC005393
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23205
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  262.12
ALogP  0.1812
MLogP  2.67
XLogP  0.551
HDA  4
HBD  1
Rotatable Bonds  3
TPSA  63.6
RO5 Violation  0