Drug Information

Drug ID:  NPD2685
Drug Name:  
Molecular Formula:  C17H28O3
Canonical SMILES:  COC(=O)/C=C(/CC/C=C(/CC[C@H]1O[C@@]1(C)CC)C)C
Standard InCHI:  InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1
Standard InCHIKey:  CPVQJXZBSGXTGJ-TZDLBHCHSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2685

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 0.9667 NPC217940
High Similarity 0.9524 NPC276290
High Similarity 0.8788 NPC269841
High Similarity 0.8769 NPC472266
High Similarity 0.8548 NPC143810
High Similarity 0.8548 NPC83838
High Similarity 0.8529 NPC477084
Intermediate Similarity 0.8413 NPC127824
Intermediate Similarity 0.8382 NPC469660
Intermediate Similarity 0.8235 NPC232812
Intermediate Similarity 0.8116 NPC37929
Intermediate Similarity 0.8116 NPC64234
Intermediate Similarity 0.8088 NPC310210
Intermediate Similarity 0.8065 NPC96663
Intermediate Similarity 0.8056 NPC301525
Intermediate Similarity 0.8028 NPC474758
Intermediate Similarity 0.7971 NPC265574
Intermediate Similarity 0.7971 NPC101622
Intermediate Similarity 0.7945 NPC84360
Intermediate Similarity 0.7917 NPC329852
Intermediate Similarity 0.7887 NPC16349
Intermediate Similarity 0.7887 NPC222244
Intermediate Similarity 0.7857 NPC4299
Intermediate Similarity 0.7846 NPC19241
Intermediate Similarity 0.7838 NPC474341
Intermediate Similarity 0.7838 NPC474005
Intermediate Similarity 0.7808 NPC469880
Intermediate Similarity 0.7794 NPC191233
Intermediate Similarity 0.7792 NPC53867
Intermediate Similarity 0.7792 NPC170377
Intermediate Similarity 0.7778 NPC259599
Intermediate Similarity 0.7778 NPC15499
Intermediate Similarity 0.7778 NPC477204
Intermediate Similarity 0.7778 NPC117746
Intermediate Similarity 0.7778 NPC294434
Intermediate Similarity 0.7763 NPC141810
Intermediate Similarity 0.7761 NPC34883
Intermediate Similarity 0.7746 NPC472254
Intermediate Similarity 0.7733 NPC471537
Intermediate Similarity 0.7733 NPC617
Intermediate Similarity 0.7727 NPC294304
Intermediate Similarity 0.7727 NPC228574
Intermediate Similarity 0.7714 NPC151481
Intermediate Similarity 0.7714 NPC329656
Intermediate Similarity 0.7692 NPC22897
Intermediate Similarity 0.7692 NPC160517
Intermediate Similarity 0.7692 NPC78673
Intermediate Similarity 0.7692 NPC159650
Intermediate Similarity 0.7692 NPC186155
Intermediate Similarity 0.7647 NPC470688
Intermediate Similarity 0.7647 NPC220766
Intermediate Similarity 0.7632 NPC474739
Intermediate Similarity 0.7632 NPC474510
Intermediate Similarity 0.7619 NPC223604
Intermediate Similarity 0.7606 NPC475310
Intermediate Similarity 0.76 NPC128276
Intermediate Similarity 0.76 NPC253749
Intermediate Similarity 0.7595 NPC474547
Intermediate Similarity 0.7571 NPC218477
Intermediate Similarity 0.7571 NPC470256
Intermediate Similarity 0.7568 NPC477202
Intermediate Similarity 0.7536 NPC248125
Intermediate Similarity 0.7536 NPC116013
Intermediate Similarity 0.7534 NPC470686
Intermediate Similarity 0.7534 NPC476355
Intermediate Similarity 0.7532 NPC79277
Intermediate Similarity 0.7532 NPC474894
Intermediate Similarity 0.7532 NPC112868
Intermediate Similarity 0.7532 NPC475481
Intermediate Similarity 0.75 NPC61527
Intermediate Similarity 0.75 NPC474045
Intermediate Similarity 0.75 NPC163003
Intermediate Similarity 0.75 NPC257618
Intermediate Similarity 0.75 NPC325869
Intermediate Similarity 0.75 NPC261253
Intermediate Similarity 0.75 NPC122502
Intermediate Similarity 0.7467 NPC262747
Intermediate Similarity 0.7467 NPC187568
Intermediate Similarity 0.7467 NPC57744
Intermediate Similarity 0.7467 NPC315394
Intermediate Similarity 0.7467 NPC41780
Intermediate Similarity 0.7467 NPC476439
Intermediate Similarity 0.7467 NPC471225
Intermediate Similarity 0.7467 NPC477203
Intermediate Similarity 0.7465 NPC477449
Intermediate Similarity 0.7465 NPC107130
Intermediate Similarity 0.7465 NPC470693
Intermediate Similarity 0.7465 NPC477448
Intermediate Similarity 0.7465 NPC261398
Intermediate Similarity 0.7436 NPC475936
Intermediate Similarity 0.7436 NPC35556
Intermediate Similarity 0.7436 NPC474291
Intermediate Similarity 0.7436 NPC85772
Intermediate Similarity 0.7429 NPC194871
Intermediate Similarity 0.7424 NPC286189
Intermediate Similarity 0.7424 NPC474267
Intermediate Similarity 0.7407 NPC475703
Intermediate Similarity 0.7397 NPC477085
Intermediate Similarity 0.7397 NPC476489
Intermediate Similarity 0.7397 NPC476490
Intermediate Similarity 0.7391 NPC182794
Intermediate Similarity 0.7377 NPC289388
Intermediate Similarity 0.7368 NPC471220
Intermediate Similarity 0.7368 NPC299235
Intermediate Similarity 0.7368 NPC184737
Intermediate Similarity 0.7368 NPC209135
Intermediate Similarity 0.7368 NPC23187
Intermediate Similarity 0.7368 NPC474816
Intermediate Similarity 0.7361 NPC315285
Intermediate Similarity 0.7361 NPC129630
Intermediate Similarity 0.7361 NPC69462
Intermediate Similarity 0.7361 NPC316029
Intermediate Similarity 0.7353 NPC44343
Intermediate Similarity 0.7353 NPC210303
Intermediate Similarity 0.7353 NPC179087
Intermediate Similarity 0.7353 NPC155849
Intermediate Similarity 0.7342 NPC161045
Intermediate Similarity 0.7342 NPC474809
Intermediate Similarity 0.7342 NPC231601
Intermediate Similarity 0.7342 NPC272814
Intermediate Similarity 0.7342 NPC475842
Intermediate Similarity 0.7342 NPC475989
Intermediate Similarity 0.7333 NPC271070
Intermediate Similarity 0.7333 NPC123360
Intermediate Similarity 0.7333 NPC476317
Intermediate Similarity 0.7333 NPC235906
Intermediate Similarity 0.7333 NPC27205
Intermediate Similarity 0.7324 NPC474823
Intermediate Similarity 0.7317 NPC93411
Intermediate Similarity 0.7308 NPC475944
Intermediate Similarity 0.7308 NPC325031
Intermediate Similarity 0.7308 NPC471325
Intermediate Similarity 0.7302 NPC165755
Intermediate Similarity 0.7297 NPC160540
Intermediate Similarity 0.7297 NPC144995
Intermediate Similarity 0.7297 NPC227814
Intermediate Similarity 0.7297 NPC474551
Intermediate Similarity 0.7297 NPC140287
Intermediate Similarity 0.7284 NPC50637
Intermediate Similarity 0.7284 NPC204048
Intermediate Similarity 0.7273 NPC139712
Intermediate Similarity 0.7273 NPC471299
Intermediate Similarity 0.7273 NPC271632
Intermediate Similarity 0.7273 NPC178277
Intermediate Similarity 0.7273 NPC471740
Intermediate Similarity 0.7273 NPC469690
Intermediate Similarity 0.726 NPC477087
Intermediate Similarity 0.726 NPC129665
Intermediate Similarity 0.726 NPC84038
Intermediate Similarity 0.726 NPC477086
Intermediate Similarity 0.726 NPC186531
Intermediate Similarity 0.7258 NPC244452
Intermediate Similarity 0.725 NPC306951
Intermediate Similarity 0.725 NPC72464
Intermediate Similarity 0.725 NPC82297
Intermediate Similarity 0.7246 NPC308457
Intermediate Similarity 0.7246 NPC329698
Intermediate Similarity 0.7246 NPC226066
Intermediate Similarity 0.7237 NPC180290
Intermediate Similarity 0.7237 NPC476794
Intermediate Similarity 0.7237 NPC65603
Intermediate Similarity 0.7237 NPC470240
Intermediate Similarity 0.7237 NPC189206
Intermediate Similarity 0.7231 NPC141699
Intermediate Similarity 0.7229 NPC83423
Intermediate Similarity 0.7229 NPC115179
Intermediate Similarity 0.7229 NPC106040
Intermediate Similarity 0.7229 NPC166919
Intermediate Similarity 0.7222 NPC475004
Intermediate Similarity 0.7215 NPC471218
Intermediate Similarity 0.7215 NPC471298
Intermediate Similarity 0.7215 NPC173609
Intermediate Similarity 0.7213 NPC15912
Intermediate Similarity 0.7206 NPC151648
Intermediate Similarity 0.7206 NPC55376
Intermediate Similarity 0.72 NPC244166
Intermediate Similarity 0.72 NPC475861
Intermediate Similarity 0.72 NPC193351
Intermediate Similarity 0.72 NPC93213
Intermediate Similarity 0.72 NPC226669
Intermediate Similarity 0.72 NPC138408
Intermediate Similarity 0.72 NPC155587
Intermediate Similarity 0.7195 NPC231889
Intermediate Similarity 0.7195 NPC45957
Intermediate Similarity 0.7195 NPC72513
Intermediate Similarity 0.7195 NPC471657
Intermediate Similarity 0.7183 NPC21998
Intermediate Similarity 0.7183 NPC259299
Intermediate Similarity 0.7179 NPC233377
Intermediate Similarity 0.7179 NPC268827
Intermediate Similarity 0.7179 NPC233332
Intermediate Similarity 0.7167 NPC197467
Intermediate Similarity 0.7167 NPC128280
Intermediate Similarity 0.7164 NPC478095
Intermediate Similarity 0.7162 NPC295633
Intermediate Similarity 0.7162 NPC58956
Intermediate Similarity 0.7162 NPC474705
Intermediate Similarity 0.7162 NPC238425
Intermediate Similarity 0.7162 NPC474543
Intermediate Similarity 0.7162 NPC269206

Drug Structure

External Identifiers

TTD   DIB000506
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   5459796
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  280.20
ALogP  1.5387
MLogP  3
XLogP  3.79
HDA  3
HBD  0
Rotatable Bonds  14
TPSA  38.83
RO5 Violation  0