Drug Information

Drug ID:  NPD1247
Drug Name:  
Molecular Formula:  C14H12O5
Canonical SMILES:  COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C
Standard InCHI:  InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
Standard InCHIKey:  HSMPDPBYAYSOBC-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1247

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 NPC264293
High Similarity 0.9615 NPC179464
High Similarity 0.9551 NPC234536
High Similarity 0.9551 NPC78612
High Similarity 0.9494 NPC210460
High Similarity 0.9494 NPC67450
High Similarity 0.9494 NPC193881
High Similarity 0.9494 NPC155264
High Similarity 0.949 NPC65846
High Similarity 0.9359 NPC33320
High Similarity 0.9299 NPC243509
High Similarity 0.9241 NPC216092
High Similarity 0.9236 NPC250076
High Similarity 0.9202 NPC62640
High Similarity 0.9198 NPC144288
High Similarity 0.9167 NPC233776
High Similarity 0.9145 NPC190572
High Similarity 0.9103 NPC41719
High Similarity 0.9091 NPC107244
High Similarity 0.9085 NPC233956
High Similarity 0.908 NPC190351
High Similarity 0.908 NPC281835
High Similarity 0.9068 NPC173149
High Similarity 0.9068 NPC179015
High Similarity 0.9038 NPC38361
High Similarity 0.9038 NPC130015
High Similarity 0.903 NPC53917
High Similarity 0.903 NPC224165
High Similarity 0.9018 NPC41853
High Similarity 0.8963 NPC28042
High Similarity 0.8957 NPC167479
High Similarity 0.8957 NPC241820
High Similarity 0.8944 NPC193998
High Similarity 0.8931 NPC19097
High Similarity 0.8916 NPC66804
High Similarity 0.891 NPC135303
High Similarity 0.891 NPC148423
High Similarity 0.8889 NPC263092
High Similarity 0.8889 NPC1755
High Similarity 0.8889 NPC1706
High Similarity 0.8889 NPC59295
High Similarity 0.8889 NPC39305
High Similarity 0.8882 NPC27220
High Similarity 0.8855 NPC72455
High Similarity 0.8854 NPC98028
High Similarity 0.8848 NPC51404
High Similarity 0.8846 NPC69752
High Similarity 0.8839 NPC117463
High Similarity 0.8839 NPC198427
High Similarity 0.8834 NPC36320
High Similarity 0.8834 NPC38914
High Similarity 0.8834 NPC187923
High Similarity 0.8827 NPC238995
High Similarity 0.8795 NPC157522
High Similarity 0.879 NPC201547
High Similarity 0.879 NPC259058
High Similarity 0.8786 NPC60848
High Similarity 0.8782 NPC306788
High Similarity 0.8774 NPC231013
High Similarity 0.8773 NPC15819
High Similarity 0.8758 NPC16935
High Similarity 0.875 NPC45131
High Similarity 0.8743 NPC65885
High Similarity 0.8743 NPC277510
High Similarity 0.8742 NPC472408
High Similarity 0.8742 NPC128961
High Similarity 0.8734 NPC472407
High Similarity 0.8727 NPC247973
High Similarity 0.8726 NPC181250
High Similarity 0.8726 NPC88445
High Similarity 0.872 NPC45449
High Similarity 0.8718 NPC304443
High Similarity 0.8718 NPC299923
High Similarity 0.8718 NPC205522
High Similarity 0.8718 NPC74539
High Similarity 0.8712 NPC272722
High Similarity 0.8704 NPC298093
High Similarity 0.869 NPC289244
High Similarity 0.8679 NPC263676
High Similarity 0.8679 NPC166201
High Similarity 0.8679 NPC253872
High Similarity 0.8671 NPC472406
High Similarity 0.8671 NPC191104
High Similarity 0.8667 NPC472895
High Similarity 0.8662 NPC10304
High Similarity 0.8662 NPC63256
High Similarity 0.8654 NPC110639
High Similarity 0.8654 NPC216314
High Similarity 0.8654 NPC14958
High Similarity 0.8654 NPC106461
High Similarity 0.8654 NPC215932
High Similarity 0.8654 NPC310259
High Similarity 0.8654 NPC120924
High Similarity 0.8654 NPC40818
High Similarity 0.8654 NPC195919
High Similarity 0.865 NPC188486
High Similarity 0.865 NPC258331
High Similarity 0.865 NPC109238
High Similarity 0.8647 NPC104682
High Similarity 0.8642 NPC104459
High Similarity 0.8642 NPC195832
High Similarity 0.8642 NPC257914
High Similarity 0.8642 NPC238405
High Similarity 0.8642 NPC196879
High Similarity 0.8639 NPC8127
High Similarity 0.8639 NPC49667
High Similarity 0.8634 NPC472461
High Similarity 0.8634 NPC248299
High Similarity 0.8634 NPC180340
High Similarity 0.8631 NPC310794
High Similarity 0.8625 NPC279930
High Similarity 0.8625 NPC244371
High Similarity 0.8625 NPC186507
High Similarity 0.8623 NPC131866
High Similarity 0.8623 NPC476641
High Similarity 0.8608 NPC238366
High Similarity 0.8599 NPC85233
High Similarity 0.8598 NPC219861
High Similarity 0.8598 NPC302741
High Similarity 0.8598 NPC312056
High Similarity 0.8598 NPC273021
High Similarity 0.8598 NPC81679
High Similarity 0.8598 NPC18284
High Similarity 0.8598 NPC84515
High Similarity 0.859 NPC136278
High Similarity 0.859 NPC246903
High Similarity 0.859 NPC471590
High Similarity 0.8589 NPC131557
High Similarity 0.8589 NPC246478
High Similarity 0.858 NPC287243
High Similarity 0.858 NPC476981
High Similarity 0.8571 NPC189960
High Similarity 0.8571 NPC276059
High Similarity 0.8571 NPC478238
High Similarity 0.8571 NPC54098
High Similarity 0.8571 NPC278010
High Similarity 0.8571 NPC230619
High Similarity 0.8571 NPC241774
High Similarity 0.8571 NPC34725
High Similarity 0.8571 NPC475964
High Similarity 0.8571 NPC32557
High Similarity 0.8571 NPC250769
High Similarity 0.8571 NPC295608
High Similarity 0.8571 NPC284353
High Similarity 0.8571 NPC122623
High Similarity 0.8563 NPC152477
High Similarity 0.8562 NPC148497
High Similarity 0.8562 NPC292460
High Similarity 0.8562 NPC301123
High Similarity 0.8562 NPC40033
High Similarity 0.8562 NPC60211
High Similarity 0.8562 NPC153008
High Similarity 0.8562 NPC134677
High Similarity 0.8554 NPC277480
High Similarity 0.8553 NPC157944
High Similarity 0.8553 NPC189270
High Similarity 0.8553 NPC5840
High Similarity 0.8553 NPC474274
High Similarity 0.8553 NPC29638
High Similarity 0.8547 NPC228209
High Similarity 0.8547 NPC8927
High Similarity 0.8545 NPC470459
High Similarity 0.8545 NPC132054
High Similarity 0.8544 NPC476342
High Similarity 0.8537 NPC165549
High Similarity 0.8535 NPC302408
High Similarity 0.8535 NPC283002
High Similarity 0.8526 NPC113089
High Similarity 0.8526 NPC23955
High Similarity 0.8526 NPC182842
High Similarity 0.8521 NPC82217
High Similarity 0.8521 NPC476640
High Similarity 0.8521 NPC216842
High Similarity 0.8519 NPC303255
High Similarity 0.8519 NPC257277
High Similarity 0.8519 NPC245546
High Similarity 0.8519 NPC178854
High Similarity 0.8519 NPC266960
High Similarity 0.8519 NPC43243
High Similarity 0.8509 NPC478213
High Similarity 0.8509 NPC131725
High Similarity 0.8509 NPC280937
High Similarity 0.8509 NPC476289
High Similarity 0.8509 NPC473664
High Similarity 0.8509 NPC86485
High Similarity 0.8503 NPC95715
High Similarity 0.8503 NPC186392
High Similarity 0.85 NPC116604
High Similarity 0.85 NPC149614
Intermediate Similarity 0.8494 NPC291110
Intermediate Similarity 0.8494 NPC470457
Intermediate Similarity 0.8494 NPC37183
Intermediate Similarity 0.8485 NPC475144
Intermediate Similarity 0.848 NPC23553
Intermediate Similarity 0.848 NPC221820
Intermediate Similarity 0.848 NPC77179
Intermediate Similarity 0.8476 NPC476980
Intermediate Similarity 0.8476 NPC169
Intermediate Similarity 0.8471 NPC165512
Intermediate Similarity 0.8471 NPC236327

Drug Structure

External Identifiers

TTD   DNAP001603
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3828
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  260.07
ALogP  -0.3218
MLogP  2.45
XLogP  1.094
HDA  1
HBD  0
Rotatable Bonds  5
TPSA  57.9
RO5 Violation  0