Drug Information

Drug ID:  NPD4197
Drug Name:  Gestonorone
Molecular Formula:  C20H28O3
Canonical SMILES:  O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C
Standard InCHI:  InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Standard InCHIKey:  GTFUITFQDGVJSK-XGXHKTLJSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4197

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 NPC144258
High Similarity 0.9744 NPC193347
High Similarity 0.9398 NPC310010
High Similarity 0.9398 NPC326627
High Similarity 0.9259 NPC237712
High Similarity 0.907 NPC233118
High Similarity 0.9036 NPC327115
High Similarity 0.9024 NPC58841
High Similarity 0.9024 NPC329043
High Similarity 0.9024 NPC161423
High Similarity 0.9024 NPC227064
High Similarity 0.9024 NPC321187
High Similarity 0.8941 NPC76879
High Similarity 0.8875 NPC215843
High Similarity 0.8795 NPC472480
High Similarity 0.8795 NPC82902
High Similarity 0.8795 NPC85774
High Similarity 0.8795 NPC214043
High Similarity 0.878 NPC320514
High Similarity 0.8721 NPC305039
High Similarity 0.8721 NPC477943
High Similarity 0.8706 NPC136948
High Similarity 0.869 NPC469948
High Similarity 0.869 NPC29447
High Similarity 0.869 NPC474218
High Similarity 0.8675 NPC477852
High Similarity 0.8667 NPC18509
High Similarity 0.8659 NPC147066
High Similarity 0.8659 NPC477372
High Similarity 0.8588 NPC474733
High Similarity 0.8588 NPC469994
High Similarity 0.8588 NPC31564
High Similarity 0.8588 NPC474732
High Similarity 0.8588 NPC145879
High Similarity 0.8588 NPC474778
High Similarity 0.8588 NPC20688
High Similarity 0.8588 NPC51014
High Similarity 0.8571 NPC473246
High Similarity 0.8537 NPC472478
High Similarity 0.8537 NPC476809
High Similarity 0.8537 NPC108955
High Similarity 0.8523 NPC168027
High Similarity 0.8523 NPC185936
High Similarity 0.8519 NPC476808
High Similarity 0.8506 NPC2983
High Similarity 0.8506 NPC474245
High Similarity 0.8506 NPC262043
Intermediate Similarity 0.8488 NPC472481
Intermediate Similarity 0.8488 NPC475740
Intermediate Similarity 0.8488 NPC472482
Intermediate Similarity 0.8488 NPC472484
Intermediate Similarity 0.8488 NPC93778
Intermediate Similarity 0.8488 NPC58063
Intermediate Similarity 0.8488 NPC317590
Intermediate Similarity 0.8478 NPC144956
Intermediate Similarity 0.8452 NPC53733
Intermediate Similarity 0.8434 NPC38350
Intermediate Similarity 0.8434 NPC55869
Intermediate Similarity 0.8434 NPC201912
Intermediate Similarity 0.8434 NPC150506
Intermediate Similarity 0.8415 NPC477371
Intermediate Similarity 0.8409 NPC129913
Intermediate Similarity 0.8409 NPC171441
Intermediate Similarity 0.8409 NPC320026
Intermediate Similarity 0.8395 NPC165711
Intermediate Similarity 0.8391 NPC328539
Intermediate Similarity 0.8391 NPC328313
Intermediate Similarity 0.8391 NPC472483
Intermediate Similarity 0.8372 NPC472479
Intermediate Similarity 0.8353 NPC59453
Intermediate Similarity 0.8353 NPC221758
Intermediate Similarity 0.8352 NPC49371
Intermediate Similarity 0.8333 NPC307176
Intermediate Similarity 0.8333 NPC196485
Intermediate Similarity 0.8333 NPC245972
Intermediate Similarity 0.8333 NPC260956
Intermediate Similarity 0.8333 NPC111015
Intermediate Similarity 0.8333 NPC151519
Intermediate Similarity 0.8315 NPC475806
Intermediate Similarity 0.8313 NPC2482
Intermediate Similarity 0.8298 NPC87351
Intermediate Similarity 0.8295 NPC268406
Intermediate Similarity 0.8295 NPC186688
Intermediate Similarity 0.8295 NPC473999
Intermediate Similarity 0.8295 NPC26959
Intermediate Similarity 0.8295 NPC309603
Intermediate Similarity 0.8295 NPC31985
Intermediate Similarity 0.8295 NPC1015
Intermediate Similarity 0.8293 NPC275494
Intermediate Similarity 0.8293 NPC471409
Intermediate Similarity 0.828 NPC474720
Intermediate Similarity 0.8276 NPC136548
Intermediate Similarity 0.8276 NPC90652
Intermediate Similarity 0.8272 NPC92080
Intermediate Similarity 0.8256 NPC323765
Intermediate Similarity 0.8256 NPC6185
Intermediate Similarity 0.8256 NPC471224
Intermediate Similarity 0.8256 NPC469993
Intermediate Similarity 0.8256 NPC241512
Intermediate Similarity 0.8256 NPC470574
Intermediate Similarity 0.8235 NPC83569
Intermediate Similarity 0.8235 NPC472492
Intermediate Similarity 0.8235 NPC477373
Intermediate Similarity 0.8235 NPC105803
Intermediate Similarity 0.8235 NPC470015
Intermediate Similarity 0.8235 NPC69279
Intermediate Similarity 0.8235 NPC168188
Intermediate Similarity 0.8222 NPC12722
Intermediate Similarity 0.8222 NPC250575
Intermediate Similarity 0.8222 NPC474807
Intermediate Similarity 0.8214 NPC278459
Intermediate Similarity 0.8214 NPC6434
Intermediate Similarity 0.8214 NPC225515
Intermediate Similarity 0.8214 NPC471898
Intermediate Similarity 0.8214 NPC473217
Intermediate Similarity 0.8214 NPC121984
Intermediate Similarity 0.8211 NPC311612
Intermediate Similarity 0.8205 NPC139397
Intermediate Similarity 0.8202 NPC48010
Intermediate Similarity 0.8193 NPC192329
Intermediate Similarity 0.8193 NPC472490
Intermediate Similarity 0.8182 NPC470417
Intermediate Similarity 0.8182 NPC320665
Intermediate Similarity 0.8182 NPC471722
Intermediate Similarity 0.8172 NPC147954
Intermediate Similarity 0.8171 NPC257666
Intermediate Similarity 0.8171 NPC266193
Intermediate Similarity 0.8161 NPC195640
Intermediate Similarity 0.8161 NPC72133
Intermediate Similarity 0.8161 NPC94666
Intermediate Similarity 0.8161 NPC475022
Intermediate Similarity 0.8161 NPC222613
Intermediate Similarity 0.8161 NPC118648
Intermediate Similarity 0.8161 NPC473168
Intermediate Similarity 0.8152 NPC192428
Intermediate Similarity 0.8148 NPC251435
Intermediate Similarity 0.814 NPC472265
Intermediate Similarity 0.8132 NPC8993
Intermediate Similarity 0.8125 NPC303613
Intermediate Similarity 0.8125 NPC474228
Intermediate Similarity 0.8118 NPC133391
Intermediate Similarity 0.8118 NPC103486
Intermediate Similarity 0.8111 NPC473998
Intermediate Similarity 0.8111 NPC154101
Intermediate Similarity 0.8111 NPC272746
Intermediate Similarity 0.8111 NPC204341
Intermediate Similarity 0.8101 NPC35734
Intermediate Similarity 0.8101 NPC282593
Intermediate Similarity 0.8101 NPC265782
Intermediate Similarity 0.8101 NPC251929
Intermediate Similarity 0.8101 NPC260040
Intermediate Similarity 0.8101 NPC2634
Intermediate Similarity 0.8101 NPC159577
Intermediate Similarity 0.8095 NPC469637
Intermediate Similarity 0.8095 NPC18955
Intermediate Similarity 0.809 NPC119416
Intermediate Similarity 0.809 NPC476733
Intermediate Similarity 0.809 NPC86319
Intermediate Similarity 0.809 NPC472477
Intermediate Similarity 0.809 NPC275740
Intermediate Similarity 0.809 NPC472475
Intermediate Similarity 0.809 NPC215029
Intermediate Similarity 0.809 NPC32830
Intermediate Similarity 0.8085 NPC154072
Intermediate Similarity 0.8072 NPC82635
Intermediate Similarity 0.8072 NPC469996
Intermediate Similarity 0.8072 NPC189485
Intermediate Similarity 0.8072 NPC30321
Intermediate Similarity 0.8068 NPC96496
Intermediate Similarity 0.8049 NPC180886
Intermediate Similarity 0.8046 NPC33663
Intermediate Similarity 0.8046 NPC132228
Intermediate Similarity 0.8046 NPC474680
Intermediate Similarity 0.8046 NPC123319
Intermediate Similarity 0.8046 NPC15838
Intermediate Similarity 0.8046 NPC36350
Intermediate Similarity 0.8046 NPC132629
Intermediate Similarity 0.8046 NPC8518
Intermediate Similarity 0.8046 NPC263997
Intermediate Similarity 0.8046 NPC94531
Intermediate Similarity 0.8046 NPC311702
Intermediate Similarity 0.8046 NPC474083
Intermediate Similarity 0.8043 NPC271195
Intermediate Similarity 0.8043 NPC472932
Intermediate Similarity 0.8043 NPC472824
Intermediate Similarity 0.8041 NPC257353
Intermediate Similarity 0.8022 NPC475255
Intermediate Similarity 0.8022 NPC474736
Intermediate Similarity 0.8021 NPC111323
Intermediate Similarity 0.8 NPC115023
Intermediate Similarity 0.8 NPC126993
Intermediate Similarity 0.8 NPC69622
Intermediate Similarity 0.8 NPC85173
Intermediate Similarity 0.8 NPC472476
Intermediate Similarity 0.8 NPC54123
Intermediate Similarity 0.8 NPC144627
Intermediate Similarity 0.8 NPC191684
Intermediate Similarity 0.7978 NPC193360
Intermediate Similarity 0.7978 NPC117122
Intermediate Similarity 0.7978 NPC131470

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  316.20
ALogP  -0.0684
MLogP  3.33
XLogP  2.623
HDA  3
HBD  1
Rotatable Bonds  4
TPSA  54.37
RO5 Violation  0