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 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 NPC50362
High Similarity 1.0 NPC38468
High Similarity 1.0 NPC319795
High Similarity 0.9518 NPC151770
High Similarity 0.9405 NPC251385
High Similarity 0.9405 NPC49342
High Similarity 0.908 NPC471147
High Similarity 0.908 NPC303942
High Similarity 0.908 NPC57405
High Similarity 0.908 NPC473330
High Similarity 0.908 NPC473316
High Similarity 0.9059 NPC166919
High Similarity 0.9048 NPC231889
High Similarity 0.9024 NPC272814
High Similarity 0.9012 NPC207188
High Similarity 0.8977 NPC475659
High Similarity 0.8953 NPC475748
High Similarity 0.8929 NPC50637
High Similarity 0.8876 NPC473859
High Similarity 0.875 NPC212486
High Similarity 0.8736 NPC312042
High Similarity 0.8681 NPC473326
High Similarity 0.8681 NPC279561
High Similarity 0.8681 NPC208233
High Similarity 0.8667 NPC35498
High Similarity 0.8652 NPC140543
High Similarity 0.8621 NPC474032
High Similarity 0.8605 NPC5130
High Similarity 0.8605 NPC475703
High Similarity 0.8587 NPC288876
High Similarity 0.8556 NPC14961
High Similarity 0.8556 NPC270013
High Similarity 0.8537 NPC617
High Similarity 0.85 NPC155587
Intermediate Similarity 0.8495 NPC264477
Intermediate Similarity 0.8495 NPC477511
Intermediate Similarity 0.8471 NPC470238
Intermediate Similarity 0.8471 NPC138647
Intermediate Similarity 0.8462 NPC279621
Intermediate Similarity 0.8462 NPC476315
Intermediate Similarity 0.8462 NPC17585
Intermediate Similarity 0.8444 NPC476267
Intermediate Similarity 0.8444 NPC81386
Intermediate Similarity 0.8444 NPC474035
Intermediate Similarity 0.8427 NPC184463
Intermediate Similarity 0.8409 NPC307411
Intermediate Similarity 0.8395 NPC235906
Intermediate Similarity 0.837 NPC471140
Intermediate Similarity 0.8333 NPC475912
Intermediate Similarity 0.8333 NPC125674
Intermediate Similarity 0.8333 NPC475838
Intermediate Similarity 0.8333 NPC476300
Intermediate Similarity 0.8333 NPC141810
Intermediate Similarity 0.8333 NPC228451
Intermediate Similarity 0.8315 NPC469718
Intermediate Similarity 0.8315 NPC62815
Intermediate Similarity 0.8315 NPC473619
Intermediate Similarity 0.8315 NPC329857
Intermediate Similarity 0.8315 NPC51004
Intermediate Similarity 0.8295 NPC202672
Intermediate Similarity 0.8295 NPC473715
Intermediate Similarity 0.825 NPC295633
Intermediate Similarity 0.825 NPC58956
Intermediate Similarity 0.825 NPC269206
Intermediate Similarity 0.8242 NPC474247
Intermediate Similarity 0.8229 NPC471143
Intermediate Similarity 0.8229 NPC477510
Intermediate Similarity 0.8222 NPC70251
Intermediate Similarity 0.8222 NPC475881
Intermediate Similarity 0.8222 NPC208886
Intermediate Similarity 0.8222 NPC30515
Intermediate Similarity 0.8222 NPC473321
Intermediate Similarity 0.8222 NPC20713
Intermediate Similarity 0.8222 NPC12172
Intermediate Similarity 0.8202 NPC4986
Intermediate Similarity 0.8191 NPC477512
Intermediate Similarity 0.8191 NPC475949
Intermediate Similarity 0.8182 NPC266957
Intermediate Similarity 0.8161 NPC474547
Intermediate Similarity 0.8152 NPC471141
Intermediate Similarity 0.8152 NPC36954
Intermediate Similarity 0.814 NPC474472
Intermediate Similarity 0.814 NPC170286
Intermediate Similarity 0.814 NPC170377
Intermediate Similarity 0.814 NPC257358
Intermediate Similarity 0.8132 NPC295204
Intermediate Similarity 0.8132 NPC288240
Intermediate Similarity 0.8132 NPC162205
Intermediate Similarity 0.8132 NPC81419
Intermediate Similarity 0.8132 NPC273579
Intermediate Similarity 0.8132 NPC179746
Intermediate Similarity 0.8111 NPC474761
Intermediate Similarity 0.8111 NPC80875
Intermediate Similarity 0.8111 NPC476004
Intermediate Similarity 0.8105 NPC164598
Intermediate Similarity 0.8105 NPC476270
Intermediate Similarity 0.8105 NPC47880
Intermediate Similarity 0.8105 NPC474339
Intermediate Similarity 0.809 NPC281516
Intermediate Similarity 0.809 NPC224652
Intermediate Similarity 0.8085 NPC474213
Intermediate Similarity 0.8072 NPC141789
Intermediate Similarity 0.8072 NPC171204
Intermediate Similarity 0.8072 NPC476028
Intermediate Similarity 0.8068 NPC284902
Intermediate Similarity 0.8065 NPC230800
Intermediate Similarity 0.8061 NPC477513
Intermediate Similarity 0.8049 NPC226669
Intermediate Similarity 0.8049 NPC193351
Intermediate Similarity 0.8049 NPC138408
Intermediate Similarity 0.8021 NPC149371
Intermediate Similarity 0.8021 NPC471148
Intermediate Similarity 0.8 NPC474510
Intermediate Similarity 0.8 NPC474981
Intermediate Similarity 0.7976 NPC472960
Intermediate Similarity 0.7957 NPC474947
Intermediate Similarity 0.7957 NPC471142
Intermediate Similarity 0.7957 NPC477922
Intermediate Similarity 0.7955 NPC304509
Intermediate Similarity 0.7955 NPC21469
Intermediate Similarity 0.7955 NPC99395
Intermediate Similarity 0.7955 NPC197903
Intermediate Similarity 0.7955 NPC47958
Intermediate Similarity 0.7955 NPC149725
Intermediate Similarity 0.7935 NPC165383
Intermediate Similarity 0.7931 NPC318468
Intermediate Similarity 0.7931 NPC250315
Intermediate Similarity 0.7917 NPC473332
Intermediate Similarity 0.7917 NPC201718
Intermediate Similarity 0.7912 NPC179394
Intermediate Similarity 0.7912 NPC144133
Intermediate Similarity 0.7912 NPC475855
Intermediate Similarity 0.7901 NPC163003
Intermediate Similarity 0.7901 NPC129665
Intermediate Similarity 0.7895 NPC471144
Intermediate Similarity 0.7882 NPC270126
Intermediate Similarity 0.7882 NPC98557
Intermediate Similarity 0.7882 NPC167881
Intermediate Similarity 0.7872 NPC476275
Intermediate Similarity 0.7872 NPC477921
Intermediate Similarity 0.7865 NPC470242
Intermediate Similarity 0.7865 NPC122502
Intermediate Similarity 0.7857 NPC187568
Intermediate Similarity 0.7857 NPC470240
Intermediate Similarity 0.7857 NPC65603
Intermediate Similarity 0.7857 NPC474741
Intermediate Similarity 0.7857 NPC41780
Intermediate Similarity 0.7857 NPC476794
Intermediate Similarity 0.7849 NPC66581
Intermediate Similarity 0.7841 NPC72464
Intermediate Similarity 0.7841 NPC114979
Intermediate Similarity 0.7841 NPC141193
Intermediate Similarity 0.7841 NPC96259
Intermediate Similarity 0.7841 NPC191476
Intermediate Similarity 0.7826 NPC470373
Intermediate Similarity 0.7826 NPC470379
Intermediate Similarity 0.7802 NPC295312
Intermediate Similarity 0.7791 NPC474739
Intermediate Similarity 0.7791 NPC223904
Intermediate Similarity 0.7791 NPC281132
Intermediate Similarity 0.7791 NPC233377
Intermediate Similarity 0.7778 NPC243998
Intermediate Similarity 0.7778 NPC270270
Intermediate Similarity 0.7778 NPC223450
Intermediate Similarity 0.7778 NPC186148
Intermediate Similarity 0.7778 NPC248602
Intermediate Similarity 0.7778 NPC190753
Intermediate Similarity 0.7766 NPC107476
Intermediate Similarity 0.7765 NPC471465
Intermediate Similarity 0.7765 NPC196653
Intermediate Similarity 0.7753 NPC215364
Intermediate Similarity 0.7753 NPC235792
Intermediate Similarity 0.7753 NPC255307
Intermediate Similarity 0.7732 NPC474742
Intermediate Similarity 0.7727 NPC11620
Intermediate Similarity 0.7727 NPC128429
Intermediate Similarity 0.7727 NPC475947
Intermediate Similarity 0.7727 NPC39588
Intermediate Similarity 0.7711 NPC476355
Intermediate Similarity 0.7711 NPC140287
Intermediate Similarity 0.7701 NPC35089
Intermediate Similarity 0.7701 NPC281949
Intermediate Similarity 0.7701 NPC24417
Intermediate Similarity 0.7701 NPC10276
Intermediate Similarity 0.7701 NPC301477
Intermediate Similarity 0.7701 NPC25684
Intermediate Similarity 0.7692 NPC474471
Intermediate Similarity 0.7692 NPC58219
Intermediate Similarity 0.7692 NPC153805
Intermediate Similarity 0.7692 NPC177629
Intermediate Similarity 0.7692 NPC227379
Intermediate Similarity 0.7692 NPC91248
Intermediate Similarity 0.7674 NPC470244
Intermediate Similarity 0.7674 NPC63649
Intermediate Similarity 0.7674 NPC182550
Intermediate Similarity 0.7674 NPC470239
Intermediate Similarity 0.7674 NPC264227
Intermediate Similarity 0.7674 NPC472965
Intermediate Similarity 0.7667 NPC475461
Intermediate Similarity 0.7667 NPC67493

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