Drug Information

Drug ID:  NPD4751
Drug Name:  
Molecular Formula:  C21H30O3
Canonical SMILES:  C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O
Standard InCHI:  InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1
Standard InCHIKey:  JJKOQZHWYLMASZ-FJWDNACWSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4751

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 0.9167 NPC293287
High Similarity 0.9167 NPC152808
High Similarity 0.9146 NPC189972
High Similarity 0.9024 NPC23852
High Similarity 0.9024 NPC209620
High Similarity 0.8916 NPC50964
High Similarity 0.8902 NPC26117
High Similarity 0.8795 NPC264245
High Similarity 0.878 NPC47982
High Similarity 0.878 NPC28862
High Similarity 0.878 NPC143182
High Similarity 0.878 NPC84694
High Similarity 0.878 NPC81306
High Similarity 0.878 NPC109546
High Similarity 0.8721 NPC6391
High Similarity 0.8721 NPC261266
High Similarity 0.869 NPC1272
High Similarity 0.869 NPC49964
High Similarity 0.869 NPC470614
High Similarity 0.8675 NPC241290
High Similarity 0.8675 NPC164840
High Similarity 0.8675 NPC209944
High Similarity 0.8675 NPC234193
High Similarity 0.8659 NPC87604
High Similarity 0.8659 NPC474216
High Similarity 0.8659 NPC477522
High Similarity 0.8642 NPC96319
High Similarity 0.8588 NPC475789
High Similarity 0.8588 NPC474634
High Similarity 0.8571 NPC47761
High Similarity 0.8554 NPC30986
High Similarity 0.8554 NPC209430
High Similarity 0.8537 NPC198968
High Similarity 0.8537 NPC155986
High Similarity 0.8537 NPC318495
High Similarity 0.8523 NPC474668
Intermediate Similarity 0.8488 NPC205845
Intermediate Similarity 0.8488 NPC124172
Intermediate Similarity 0.8488 NPC209802
Intermediate Similarity 0.8471 NPC101462
Intermediate Similarity 0.8434 NPC477514
Intermediate Similarity 0.8434 NPC473943
Intermediate Similarity 0.8427 NPC470361
Intermediate Similarity 0.8415 NPC107059
Intermediate Similarity 0.8415 NPC244488
Intermediate Similarity 0.8415 NPC321381
Intermediate Similarity 0.8415 NPC321016
Intermediate Similarity 0.8415 NPC247325
Intermediate Similarity 0.8391 NPC274448
Intermediate Similarity 0.8391 NPC318390
Intermediate Similarity 0.8391 NPC470360
Intermediate Similarity 0.8372 NPC317458
Intermediate Similarity 0.8353 NPC82986
Intermediate Similarity 0.8353 NPC474752
Intermediate Similarity 0.8353 NPC7505
Intermediate Similarity 0.8353 NPC470383
Intermediate Similarity 0.8353 NPC474731
Intermediate Similarity 0.8353 NPC474759
Intermediate Similarity 0.8353 NPC474683
Intermediate Similarity 0.8333 NPC80561
Intermediate Similarity 0.8333 NPC11216
Intermediate Similarity 0.8333 NPC295668
Intermediate Similarity 0.8333 NPC3345
Intermediate Similarity 0.8333 NPC291484
Intermediate Similarity 0.8333 NPC328714
Intermediate Similarity 0.8333 NPC204188
Intermediate Similarity 0.8333 NPC1319
Intermediate Similarity 0.8333 NPC329596
Intermediate Similarity 0.8315 NPC133588
Intermediate Similarity 0.8295 NPC139724
Intermediate Similarity 0.8295 NPC24277
Intermediate Similarity 0.8295 NPC299068
Intermediate Similarity 0.8293 NPC230301
Intermediate Similarity 0.8293 NPC288035
Intermediate Similarity 0.8293 NPC28657
Intermediate Similarity 0.8293 NPC285893
Intermediate Similarity 0.8293 NPC22105
Intermediate Similarity 0.8293 NPC134847
Intermediate Similarity 0.8293 NPC162742
Intermediate Similarity 0.8293 NPC136188
Intermediate Similarity 0.8293 NPC304309
Intermediate Similarity 0.8276 NPC185568
Intermediate Similarity 0.8276 NPC474047
Intermediate Similarity 0.8276 NPC238485
Intermediate Similarity 0.8256 NPC87489
Intermediate Similarity 0.8256 NPC296701
Intermediate Similarity 0.8256 NPC218616
Intermediate Similarity 0.8242 NPC41554
Intermediate Similarity 0.8242 NPC97404
Intermediate Similarity 0.8202 NPC149224
Intermediate Similarity 0.8193 NPC113733
Intermediate Similarity 0.8193 NPC253190
Intermediate Similarity 0.8193 NPC300324
Intermediate Similarity 0.8193 NPC240604
Intermediate Similarity 0.8182 NPC266511
Intermediate Similarity 0.8182 NPC474189
Intermediate Similarity 0.8182 NPC157257
Intermediate Similarity 0.8182 NPC474349
Intermediate Similarity 0.8161 NPC477818
Intermediate Similarity 0.8161 NPC110778
Intermediate Similarity 0.814 NPC476646
Intermediate Similarity 0.8111 NPC470542
Intermediate Similarity 0.8111 NPC471952
Intermediate Similarity 0.8095 NPC34019
Intermediate Similarity 0.809 NPC94462
Intermediate Similarity 0.809 NPC201273
Intermediate Similarity 0.8072 NPC471723
Intermediate Similarity 0.8072 NPC257347
Intermediate Similarity 0.8072 NPC141071
Intermediate Similarity 0.8068 NPC470077
Intermediate Similarity 0.8068 NPC475798
Intermediate Similarity 0.8068 NPC127606
Intermediate Similarity 0.8068 NPC231310
Intermediate Similarity 0.8046 NPC201852
Intermediate Similarity 0.8046 NPC470049
Intermediate Similarity 0.8046 NPC202389
Intermediate Similarity 0.8046 NPC248886
Intermediate Similarity 0.8023 NPC96362
Intermediate Similarity 0.8023 NPC324772
Intermediate Similarity 0.8023 NPC47149
Intermediate Similarity 0.8022 NPC2983
Intermediate Similarity 0.8022 NPC105495
Intermediate Similarity 0.8 NPC83351
Intermediate Similarity 0.8 NPC285761
Intermediate Similarity 0.8 NPC472500
Intermediate Similarity 0.8 NPC275910
Intermediate Similarity 0.8 NPC76931
Intermediate Similarity 0.8 NPC307965
Intermediate Similarity 0.8 NPC167891
Intermediate Similarity 0.8 NPC472499
Intermediate Similarity 0.8 NPC271967
Intermediate Similarity 0.8 NPC18603
Intermediate Similarity 0.7976 NPC129165
Intermediate Similarity 0.7976 NPC134330
Intermediate Similarity 0.7976 NPC189883
Intermediate Similarity 0.7957 NPC310013
Intermediate Similarity 0.7955 NPC193870
Intermediate Similarity 0.7955 NPC82623
Intermediate Similarity 0.7955 NPC470384
Intermediate Similarity 0.7955 NPC141941
Intermediate Similarity 0.7952 NPC469593
Intermediate Similarity 0.7952 NPC306727
Intermediate Similarity 0.7952 NPC469534
Intermediate Similarity 0.7952 NPC469533
Intermediate Similarity 0.7935 NPC270511
Intermediate Similarity 0.7935 NPC14380
Intermediate Similarity 0.7935 NPC192437
Intermediate Similarity 0.7935 NPC470390
Intermediate Similarity 0.7935 NPC245410
Intermediate Similarity 0.7931 NPC249423
Intermediate Similarity 0.7931 NPC474531
Intermediate Similarity 0.7931 NPC320525
Intermediate Similarity 0.7912 NPC2158
Intermediate Similarity 0.7912 NPC280556
Intermediate Similarity 0.7907 NPC472463
Intermediate Similarity 0.7907 NPC273410
Intermediate Similarity 0.7907 NPC80530
Intermediate Similarity 0.7907 NPC24504
Intermediate Similarity 0.7907 NPC476316
Intermediate Similarity 0.7895 NPC288970
Intermediate Similarity 0.7889 NPC6605
Intermediate Similarity 0.7889 NPC469994
Intermediate Similarity 0.7882 NPC470711
Intermediate Similarity 0.7882 NPC91594
Intermediate Similarity 0.7882 NPC471798
Intermediate Similarity 0.7882 NPC214570
Intermediate Similarity 0.7882 NPC470758
Intermediate Similarity 0.7872 NPC144202
Intermediate Similarity 0.7872 NPC119562
Intermediate Similarity 0.7872 NPC65402
Intermediate Similarity 0.7872 NPC279410
Intermediate Similarity 0.7872 NPC127718
Intermediate Similarity 0.7872 NPC477605
Intermediate Similarity 0.7865 NPC474493
Intermediate Similarity 0.7857 NPC32832
Intermediate Similarity 0.7849 NPC234335
Intermediate Similarity 0.7841 NPC5985
Intermediate Similarity 0.7841 NPC30166
Intermediate Similarity 0.7841 NPC20853
Intermediate Similarity 0.7835 NPC154072
Intermediate Similarity 0.7831 NPC474140
Intermediate Similarity 0.7831 NPC471799
Intermediate Similarity 0.7831 NPC472506
Intermediate Similarity 0.7826 NPC76879
Intermediate Similarity 0.7826 NPC268406
Intermediate Similarity 0.7826 NPC477606
Intermediate Similarity 0.7826 NPC146554
Intermediate Similarity 0.7826 NPC101886
Intermediate Similarity 0.7826 NPC26959
Intermediate Similarity 0.7816 NPC78545
Intermediate Similarity 0.7816 NPC322313
Intermediate Similarity 0.7816 NPC236112
Intermediate Similarity 0.7816 NPC71535
Intermediate Similarity 0.7816 NPC13554
Intermediate Similarity 0.7816 NPC102253
Intermediate Similarity 0.7816 NPC236237
Intermediate Similarity 0.7805 NPC34834
Intermediate Similarity 0.7802 NPC475313
Intermediate Similarity 0.7791 NPC472501
Intermediate Similarity 0.7791 NPC477817

Drug Structure

External Identifiers

TTD   DNCL001659
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   16739648
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  330.22
ALogP  0.1062
MLogP  3.44
XLogP  2.055
HDA  3
HBD  3
Rotatable Bonds  5
TPSA  60.69
RO5 Violation  0