Drug Information

Drug ID:  NPD6048
Drug Name:  
Molecular Formula:  C24H32O2
Canonical SMILES:  OC(=O)/C=C(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)C
Standard InCHI:  InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+
Standard InCHIKey:  BOOOLEGQBVUTKC-YWRSBGDESA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6048

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 0.9326 NPC26224
High Similarity 0.8542 NPC133135
High Similarity 0.8542 NPC251579
Intermediate Similarity 0.8316 NPC475057
Intermediate Similarity 0.8242 NPC267704
Intermediate Similarity 0.8218 NPC472221
Intermediate Similarity 0.8218 NPC472222
Intermediate Similarity 0.8211 NPC475023
Intermediate Similarity 0.8211 NPC475059
Intermediate Similarity 0.8111 NPC242628
Intermediate Similarity 0.7978 NPC50192
Intermediate Similarity 0.7921 NPC133809
Intermediate Similarity 0.7921 NPC128248
Intermediate Similarity 0.7921 NPC136810
Intermediate Similarity 0.7921 NPC225079
Intermediate Similarity 0.78 NPC226041
Intermediate Similarity 0.7757 NPC95126
Intermediate Similarity 0.7757 NPC475002
Intermediate Similarity 0.7757 NPC133308
Intermediate Similarity 0.7667 NPC249018
Intermediate Similarity 0.7667 NPC3190
Intermediate Similarity 0.7647 NPC221825
Intermediate Similarity 0.7642 NPC21929
Intermediate Similarity 0.764 NPC206800
Intermediate Similarity 0.764 NPC32203
Intermediate Similarity 0.7629 NPC298115
Intermediate Similarity 0.7624 NPC239185
Intermediate Similarity 0.7614 NPC54269
Intermediate Similarity 0.7576 NPC323420
Intermediate Similarity 0.7573 NPC469481
Intermediate Similarity 0.7549 NPC120393
Intermediate Similarity 0.7549 NPC134882
Intermediate Similarity 0.7547 NPC142326
Intermediate Similarity 0.7547 NPC94751
Intermediate Similarity 0.7525 NPC219573
Intermediate Similarity 0.7525 NPC185208
Intermediate Similarity 0.7523 NPC66208
Intermediate Similarity 0.75 NPC242764
Intermediate Similarity 0.75 NPC159661
Intermediate Similarity 0.75 NPC105141
Intermediate Similarity 0.7475 NPC220596
Intermediate Similarity 0.7475 NPC125226
Intermediate Similarity 0.7455 NPC93287
Intermediate Similarity 0.7451 NPC469891
Intermediate Similarity 0.7451 NPC265220
Intermediate Similarity 0.7451 NPC469892
Intermediate Similarity 0.7451 NPC469890
Intermediate Similarity 0.7429 NPC19856
Intermediate Similarity 0.7407 NPC475006
Intermediate Similarity 0.7404 NPC264728
Intermediate Similarity 0.7404 NPC109514
Intermediate Similarity 0.7404 NPC476993
Intermediate Similarity 0.74 NPC59677
Intermediate Similarity 0.74 NPC153885
Intermediate Similarity 0.7387 NPC471721
Intermediate Similarity 0.7379 NPC75724
Intermediate Similarity 0.7353 NPC469893
Intermediate Similarity 0.7345 NPC212891
Intermediate Similarity 0.7327 NPC238219
Intermediate Similarity 0.7321 NPC186933
Intermediate Similarity 0.7321 NPC221275
Intermediate Similarity 0.73 NPC133461
Intermediate Similarity 0.7281 NPC45794
Intermediate Similarity 0.7265 NPC167323
Intermediate Similarity 0.7265 NPC269923
Intermediate Similarity 0.7255 NPC260233
Intermediate Similarity 0.7248 NPC318327
Intermediate Similarity 0.7228 NPC188844
Intermediate Similarity 0.7228 NPC1682
Intermediate Similarity 0.7228 NPC155232
Intermediate Similarity 0.7217 NPC254233
Intermediate Similarity 0.7216 NPC123476
Intermediate Similarity 0.7212 NPC49994
Intermediate Similarity 0.7207 NPC471188
Intermediate Similarity 0.7207 NPC280789
Intermediate Similarity 0.7196 NPC329282
Intermediate Similarity 0.7193 NPC470820
Intermediate Similarity 0.7188 NPC243289
Intermediate Similarity 0.7188 NPC208183
Intermediate Similarity 0.7182 NPC273837
Intermediate Similarity 0.7168 NPC93181
Intermediate Similarity 0.7158 NPC303245
Intermediate Similarity 0.7156 NPC27252
Intermediate Similarity 0.7156 NPC472980
Intermediate Similarity 0.7156 NPC472979
Intermediate Similarity 0.7155 NPC202015
Intermediate Similarity 0.7143 NPC80115
Intermediate Similarity 0.7143 NPC85511
Intermediate Similarity 0.713 NPC471186
Intermediate Similarity 0.713 NPC243601
Intermediate Similarity 0.7129 NPC86987
Intermediate Similarity 0.7129 NPC284475
Intermediate Similarity 0.7117 NPC265513
Intermediate Similarity 0.7115 NPC324602
Intermediate Similarity 0.7111 NPC158028
Intermediate Similarity 0.7111 NPC1008
Intermediate Similarity 0.7111 NPC39799
Intermediate Similarity 0.7111 NPC193578
Intermediate Similarity 0.7111 NPC135433
Intermediate Similarity 0.7111 NPC226999
Intermediate Similarity 0.7111 NPC280135
Intermediate Similarity 0.7111 NPC87099
Intermediate Similarity 0.7105 NPC9274
Intermediate Similarity 0.7103 NPC247976
Intermediate Similarity 0.7097 NPC287790
Intermediate Similarity 0.7097 NPC3672
Intermediate Similarity 0.7094 NPC234337
Intermediate Similarity 0.7094 NPC133389
Intermediate Similarity 0.7094 NPC183339
Intermediate Similarity 0.7091 NPC64642
Intermediate Similarity 0.7091 NPC149455
Intermediate Similarity 0.7091 NPC472982
Intermediate Similarity 0.7091 NPC470039
Intermediate Similarity 0.708 NPC294458
Intermediate Similarity 0.7064 NPC85560
Intermediate Similarity 0.7064 NPC244933
Intermediate Similarity 0.7059 NPC273336
Intermediate Similarity 0.7059 NPC182333
Intermediate Similarity 0.7059 NPC314690
Intermediate Similarity 0.7053 NPC285716
Intermediate Similarity 0.7053 NPC17408
Intermediate Similarity 0.7049 NPC115797
Intermediate Similarity 0.7049 NPC51448
Intermediate Similarity 0.7048 NPC154517
Intermediate Similarity 0.7048 NPC135951
Intermediate Similarity 0.7045 NPC6107
Intermediate Similarity 0.7041 NPC53299
Intermediate Similarity 0.7034 NPC241001
Intermediate Similarity 0.703 NPC70940
Intermediate Similarity 0.703 NPC86670
Intermediate Similarity 0.703 NPC173413
Intermediate Similarity 0.703 NPC274455
Intermediate Similarity 0.703 NPC277277
Intermediate Similarity 0.7009 NPC304873
Intermediate Similarity 0.7 NPC249811
Intermediate Similarity 0.7 NPC77691
Remote Similarity 0.6991 NPC470253
Remote Similarity 0.699 NPC289883
Remote Similarity 0.6975 NPC293831
Remote Similarity 0.6975 NPC369
Remote Similarity 0.6972 NPC105899
Remote Similarity 0.697 NPC307
Remote Similarity 0.697 NPC160339
Remote Similarity 0.6964 NPC474057
Remote Similarity 0.6947 NPC469894
Remote Similarity 0.6947 NPC167577
Remote Similarity 0.6947 NPC78517
Remote Similarity 0.6944 NPC471829
Remote Similarity 0.6944 NPC474866
Remote Similarity 0.6944 NPC255676
Remote Similarity 0.6944 NPC475939
Remote Similarity 0.6944 NPC329556
Remote Similarity 0.6944 NPC472691
Remote Similarity 0.6939 NPC44546
Remote Similarity 0.6937 NPC470252
Remote Similarity 0.6932 NPC178527
Remote Similarity 0.6932 NPC289915
Remote Similarity 0.6932 NPC113837
Remote Similarity 0.6923 NPC172925
Remote Similarity 0.6923 NPC155429
Remote Similarity 0.6917 NPC121168
Remote Similarity 0.6916 NPC289117
Remote Similarity 0.6909 NPC37914
Remote Similarity 0.6909 NPC100767
Remote Similarity 0.6909 NPC477251
Remote Similarity 0.6907 NPC230068
Remote Similarity 0.6907 NPC99240
Remote Similarity 0.69 NPC69057
Remote Similarity 0.69 NPC60408
Remote Similarity 0.6893 NPC128645
Remote Similarity 0.6889 NPC139416
Remote Similarity 0.6889 NPC246822
Remote Similarity 0.6889 NPC213570
Remote Similarity 0.6887 NPC229242
Remote Similarity 0.6887 NPC179411
Remote Similarity 0.6882 NPC307195
Remote Similarity 0.6881 NPC56168
Remote Similarity 0.6875 NPC315216
Remote Similarity 0.687 NPC217111
Remote Similarity 0.687 NPC215419
Remote Similarity 0.6869 NPC475710
Remote Similarity 0.6864 NPC42657
Remote Similarity 0.6863 NPC213156
Remote Similarity 0.6863 NPC240108
Remote Similarity 0.686 NPC307139
Remote Similarity 0.686 NPC472373
Remote Similarity 0.686 NPC328107
Remote Similarity 0.686 NPC470815
Remote Similarity 0.6842 NPC206414
Remote Similarity 0.6842 NPC143768
Remote Similarity 0.6842 NPC242957
Remote Similarity 0.6842 NPC287055
Remote Similarity 0.6842 NPC176228
Remote Similarity 0.6842 NPC306977
Remote Similarity 0.6842 NPC103488
Remote Similarity 0.6838 NPC84129
Remote Similarity 0.6837 NPC44830
Remote Similarity 0.6837 NPC477770
Remote Similarity 0.6833 NPC249340
Remote Similarity 0.6833 NPC475328

Drug Structure

External Identifiers

TTD   DIB012230
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9863342
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  352.24
ALogP  3.5478
MLogP  3.88
XLogP  10.143
HDA  2
HBD  1
Rotatable Bonds  11
TPSA  37.3
RO5 Violation  1