Drug Information

Drug ID:  NPD3020
Drug Name:  
Molecular Formula:  C18H22O2
Canonical SMILES:  CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O
Standard InCHI:  InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3
Standard InCHIKey:  PBBGSZCBWVPOOL-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3020

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 0.9783 NPC292730
High Similarity 0.9783 NPC132271
High Similarity 0.9783 NPC216520
High Similarity 0.9783 NPC82664
High Similarity 0.9783 NPC473388
High Similarity 0.9674 NPC26244
High Similarity 0.9574 NPC92730
High Similarity 0.9565 NPC151715
High Similarity 0.9468 NPC225464
High Similarity 0.9348 NPC304541
High Similarity 0.9348 NPC45040
High Similarity 0.9286 NPC138942
High Similarity 0.9278 NPC168829
High Similarity 0.9255 NPC274678
High Similarity 0.92 NPC11554
High Similarity 0.9192 NPC271274
High Similarity 0.9184 NPC288411
High Similarity 0.9167 NPC132078
High Similarity 0.9167 NPC216468
High Similarity 0.9167 NPC51333
High Similarity 0.9167 NPC78119
High Similarity 0.9149 NPC316301
High Similarity 0.9149 NPC27323
High Similarity 0.9149 NPC76938
High Similarity 0.9149 NPC128062
High Similarity 0.913 NPC242240
High Similarity 0.913 NPC177420
High Similarity 0.913 NPC258219
High Similarity 0.913 NPC280347
High Similarity 0.913 NPC123273
High Similarity 0.913 NPC318325
High Similarity 0.9109 NPC254833
High Similarity 0.9109 NPC228343
High Similarity 0.9072 NPC213730
High Similarity 0.9062 NPC77492
High Similarity 0.9053 NPC32714
High Similarity 0.9032 NPC55561
High Similarity 0.9022 NPC25493
High Similarity 0.9022 NPC113460
High Similarity 0.902 NPC296683
High Similarity 0.901 NPC201959
High Similarity 0.899 NPC323810
High Similarity 0.898 NPC40258
High Similarity 0.898 NPC91461
High Similarity 0.898 NPC7686
High Similarity 0.8936 NPC155908
High Similarity 0.8913 NPC23167
High Similarity 0.89 NPC154899
High Similarity 0.89 NPC233396
High Similarity 0.89 NPC239291
High Similarity 0.8878 NPC225506
High Similarity 0.8878 NPC294741
High Similarity 0.8866 NPC32674
High Similarity 0.8854 NPC8392
High Similarity 0.8842 NPC306884
High Similarity 0.8842 NPC271440
High Similarity 0.8842 NPC94139
High Similarity 0.8842 NPC147284
High Similarity 0.8842 NPC3358
High Similarity 0.8842 NPC162314
High Similarity 0.8842 NPC210497
High Similarity 0.883 NPC192
High Similarity 0.8824 NPC262365
High Similarity 0.8812 NPC92623
High Similarity 0.8812 NPC135464
High Similarity 0.8812 NPC113457
High Similarity 0.8812 NPC248904
High Similarity 0.8804 NPC197783
High Similarity 0.88 NPC261573
High Similarity 0.88 NPC120693
High Similarity 0.88 NPC8931
High Similarity 0.8788 NPC12221
High Similarity 0.8788 NPC51015
High Similarity 0.8776 NPC252821
High Similarity 0.8776 NPC122005
High Similarity 0.8762 NPC123175
High Similarity 0.8762 NPC176730
High Similarity 0.875 NPC95716
High Similarity 0.875 NPC152415
High Similarity 0.8738 NPC58865
High Similarity 0.8737 NPC270547
High Similarity 0.8725 NPC320439
High Similarity 0.8725 NPC151477
High Similarity 0.8723 NPC98772
High Similarity 0.8713 NPC99557
High Similarity 0.8713 NPC219286
High Similarity 0.8713 NPC474839
High Similarity 0.871 NPC184169
High Similarity 0.87 NPC135784
High Similarity 0.8696 NPC175313
High Similarity 0.8696 NPC248817
High Similarity 0.8687 NPC72729
High Similarity 0.8673 NPC6597
High Similarity 0.8673 NPC201967
High Similarity 0.8673 NPC79241
High Similarity 0.8667 NPC228425
High Similarity 0.8667 NPC46940
High Similarity 0.8654 NPC44732
High Similarity 0.8654 NPC13482
High Similarity 0.8646 NPC55903
High Similarity 0.8646 NPC138117
High Similarity 0.8646 NPC325292
High Similarity 0.8641 NPC63698
High Similarity 0.8641 NPC61885
High Similarity 0.8641 NPC75440
High Similarity 0.8632 NPC300017
High Similarity 0.8627 NPC188677
High Similarity 0.8627 NPC477814
High Similarity 0.8627 NPC54765
High Similarity 0.8617 NPC27974
High Similarity 0.8614 NPC471511
High Similarity 0.8614 NPC119860
High Similarity 0.8614 NPC254965
High Similarity 0.8614 NPC241891
High Similarity 0.8614 NPC30506
High Similarity 0.8614 NPC327811
High Similarity 0.8587 NPC265146
High Similarity 0.8587 NPC124436
High Similarity 0.8586 NPC128723
High Similarity 0.8586 NPC130193
High Similarity 0.8585 NPC141003
High Similarity 0.8585 NPC715
High Similarity 0.8585 NPC35344
High Similarity 0.8571 NPC476632
High Similarity 0.8571 NPC312132
High Similarity 0.8571 NPC165770
High Similarity 0.8571 NPC4493
High Similarity 0.8571 NPC308689
High Similarity 0.8571 NPC224527
High Similarity 0.8571 NPC259512
High Similarity 0.8571 NPC225679
High Similarity 0.8571 NPC151537
High Similarity 0.8571 NPC322753
High Similarity 0.8558 NPC62258
High Similarity 0.8558 NPC55617
High Similarity 0.8542 NPC204210
High Similarity 0.8542 NPC306074
High Similarity 0.8529 NPC134829
High Similarity 0.8529 NPC117115
High Similarity 0.8515 NPC196479
High Similarity 0.8511 NPC407
High Similarity 0.8511 NPC307235
High Similarity 0.8505 NPC107240
High Similarity 0.8505 NPC12656
High Similarity 0.8505 NPC120280
High Similarity 0.8505 NPC195922
High Similarity 0.85 NPC48730
High Similarity 0.85 NPC248396
High Similarity 0.85 NPC129373
High Similarity 0.85 NPC211885
Intermediate Similarity 0.8491 NPC228988
Intermediate Similarity 0.8491 NPC43525
Intermediate Similarity 0.8491 NPC166995
Intermediate Similarity 0.8491 NPC250323
Intermediate Similarity 0.8491 NPC286222
Intermediate Similarity 0.8485 NPC474073
Intermediate Similarity 0.8485 NPC152097
Intermediate Similarity 0.8485 NPC156313
Intermediate Similarity 0.8476 NPC120982
Intermediate Similarity 0.8476 NPC79793
Intermediate Similarity 0.8476 NPC174096
Intermediate Similarity 0.8476 NPC141782
Intermediate Similarity 0.8476 NPC147634
Intermediate Similarity 0.8476 NPC63345
Intermediate Similarity 0.8476 NPC226401
Intermediate Similarity 0.8469 NPC222146
Intermediate Similarity 0.8469 NPC144682
Intermediate Similarity 0.8469 NPC313650
Intermediate Similarity 0.8462 NPC95344
Intermediate Similarity 0.8447 NPC70843
Intermediate Similarity 0.8447 NPC39664
Intermediate Similarity 0.8447 NPC118286
Intermediate Similarity 0.8447 NPC109691
Intermediate Similarity 0.8447 NPC29989
Intermediate Similarity 0.8447 NPC95178
Intermediate Similarity 0.8447 NPC470700
Intermediate Similarity 0.8447 NPC69332
Intermediate Similarity 0.8447 NPC21594
Intermediate Similarity 0.8447 NPC302681
Intermediate Similarity 0.8447 NPC39097
Intermediate Similarity 0.844 NPC476266
Intermediate Similarity 0.8431 NPC475225
Intermediate Similarity 0.8431 NPC120719
Intermediate Similarity 0.8426 NPC322197
Intermediate Similarity 0.8421 NPC104216
Intermediate Similarity 0.8416 NPC252105
Intermediate Similarity 0.8416 NPC143659
Intermediate Similarity 0.8416 NPC101025
Intermediate Similarity 0.8416 NPC100340
Intermediate Similarity 0.8416 NPC471578
Intermediate Similarity 0.8411 NPC117846
Intermediate Similarity 0.8404 NPC155393
Intermediate Similarity 0.84 NPC33675
Intermediate Similarity 0.84 NPC299762
Intermediate Similarity 0.84 NPC260775
Intermediate Similarity 0.8396 NPC266937
Intermediate Similarity 0.8396 NPC260323
Intermediate Similarity 0.8396 NPC187583
Intermediate Similarity 0.8396 NPC179002
Intermediate Similarity 0.8396 NPC257430

Drug Structure

External Identifiers

TTD   DNC012734
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3606
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  270.16
ALogP  -1.4626
MLogP  3.22
XLogP  6.548
HDA  0
HBD  2
Rotatable Bonds  9
TPSA  40.46
RO5 Violation  1