Drug Information

Drug ID:  NPD7074
Drug Name:  Hesperidin
Molecular Formula:  C28H34O15
Canonical SMILES:  COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Standard InCHIKey:  QUQPHWDTPGMPEX-QJBIFVCTSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7074

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 NPC79056
High Similarity 1.0 NPC105095
High Similarity 1.0 NPC44328
High Similarity 1.0 NPC177731
High Similarity 0.9937 NPC293629
High Similarity 0.9937 NPC43587
High Similarity 0.9812 NPC209296
High Similarity 0.9812 NPC105283
High Similarity 0.9812 NPC195257
High Similarity 0.9811 NPC5778
High Similarity 0.9811 NPC236934
High Similarity 0.9753 NPC239549
High Similarity 0.9753 NPC51774
High Similarity 0.9753 NPC236191
High Similarity 0.9753 NPC208668
High Similarity 0.9752 NPC51326
High Similarity 0.9752 NPC231194
High Similarity 0.9693 NPC198199
High Similarity 0.9693 NPC102028
High Similarity 0.9693 NPC142996
High Similarity 0.9691 NPC267254
High Similarity 0.9691 NPC256760
High Similarity 0.9691 NPC301683
High Similarity 0.9691 NPC261254
High Similarity 0.9691 NPC180918
High Similarity 0.9689 NPC86008
High Similarity 0.9689 NPC229687
High Similarity 0.9689 NPC61791
High Similarity 0.9688 NPC210073
High Similarity 0.9688 NPC115674
High Similarity 0.9686 NPC29830
High Similarity 0.9634 NPC255799
High Similarity 0.9632 NPC204693
High Similarity 0.963 NPC22195
High Similarity 0.963 NPC150767
High Similarity 0.963 NPC21190
High Similarity 0.963 NPC293004
High Similarity 0.963 NPC78734
High Similarity 0.963 NPC183357
High Similarity 0.9627 NPC229729
High Similarity 0.9627 NPC477502
High Similarity 0.9627 NPC45400
High Similarity 0.9625 NPC284277
High Similarity 0.9625 NPC311830
High Similarity 0.9625 NPC475497
High Similarity 0.9625 NPC22832
High Similarity 0.9625 NPC475366
High Similarity 0.9623 NPC300537
High Similarity 0.9623 NPC127782
High Similarity 0.9576 NPC120952
High Similarity 0.9576 NPC251417
High Similarity 0.9576 NPC89052
High Similarity 0.9573 NPC220173
High Similarity 0.9573 NPC16194
High Similarity 0.9573 NPC473327
High Similarity 0.9573 NPC294815
High Similarity 0.9573 NPC19108
High Similarity 0.9573 NPC476472
High Similarity 0.9571 NPC156977
High Similarity 0.9568 NPC170675
High Similarity 0.9568 NPC52382
High Similarity 0.9568 NPC270578
High Similarity 0.9568 NPC472381
High Similarity 0.9568 NPC210042
High Similarity 0.9568 NPC471457
High Similarity 0.9568 NPC472383
High Similarity 0.9568 NPC95855
High Similarity 0.9568 NPC112755
High Similarity 0.9565 NPC8856
High Similarity 0.9565 NPC70441
High Similarity 0.9563 NPC222936
High Similarity 0.9563 NPC270335
High Similarity 0.9563 NPC88023
High Similarity 0.9563 NPC243930
High Similarity 0.9563 NPC284960
High Similarity 0.9563 NPC309025
High Similarity 0.9563 NPC191306
High Similarity 0.9563 NPC19709
High Similarity 0.9518 NPC192539
High Similarity 0.9515 NPC292019
High Similarity 0.9515 NPC122467
High Similarity 0.9515 NPC202908
High Similarity 0.9515 NPC48984
High Similarity 0.9515 NPC219043
High Similarity 0.9515 NPC14187
High Similarity 0.9512 NPC25724
High Similarity 0.9509 NPC44558
High Similarity 0.9509 NPC34287
High Similarity 0.9509 NPC95866
High Similarity 0.9509 NPC471416
High Similarity 0.9509 NPC67105
High Similarity 0.9509 NPC474434
High Similarity 0.9509 NPC52353
High Similarity 0.9509 NPC194483
High Similarity 0.9509 NPC285197
High Similarity 0.9509 NPC218488
High Similarity 0.9506 NPC93099
High Similarity 0.9506 NPC160156
High Similarity 0.9506 NPC92565
High Similarity 0.9503 NPC15358
High Similarity 0.9503 NPC165720
High Similarity 0.95 NPC77660
High Similarity 0.95 NPC189142
High Similarity 0.95 NPC473043
High Similarity 0.9497 NPC271270
High Similarity 0.9497 NPC246469
High Similarity 0.9497 NPC142860
High Similarity 0.9497 NPC97285
High Similarity 0.9458 NPC173837
High Similarity 0.9458 NPC241196
High Similarity 0.9455 NPC294629
High Similarity 0.9451 NPC471725
High Similarity 0.9451 NPC235575
High Similarity 0.9451 NPC26230
High Similarity 0.9451 NPC155877
High Similarity 0.9451 NPC307518
High Similarity 0.9451 NPC259152
High Similarity 0.9451 NPC203259
High Similarity 0.9451 NPC134532
High Similarity 0.9451 NPC60735
High Similarity 0.9451 NPC47140
High Similarity 0.9451 NPC3583
High Similarity 0.9451 NPC472386
High Similarity 0.9451 NPC475155
High Similarity 0.9451 NPC33054
High Similarity 0.9451 NPC471748
High Similarity 0.9451 NPC176740
High Similarity 0.9451 NPC205076
High Similarity 0.9451 NPC48773
High Similarity 0.9451 NPC67134
High Similarity 0.9448 NPC226294
High Similarity 0.9448 NPC203050
High Similarity 0.9448 NPC219904
High Similarity 0.9448 NPC58053
High Similarity 0.9448 NPC186807
High Similarity 0.9448 NPC475942
High Similarity 0.9448 NPC105025
High Similarity 0.9448 NPC223747
High Similarity 0.9448 NPC227508
High Similarity 0.9448 NPC469931
High Similarity 0.9448 NPC45638
High Similarity 0.9448 NPC120099
High Similarity 0.9448 NPC225434
High Similarity 0.9448 NPC183036
High Similarity 0.9448 NPC201292
High Similarity 0.9448 NPC93337
High Similarity 0.9444 NPC21100
High Similarity 0.9444 NPC197285
High Similarity 0.9441 NPC88043
High Similarity 0.9441 NPC168822
High Similarity 0.9437 NPC182045
High Similarity 0.9401 NPC473682
High Similarity 0.9401 NPC126784
High Similarity 0.9401 NPC470444
High Similarity 0.9401 NPC470443
High Similarity 0.9401 NPC110941
High Similarity 0.9401 NPC241423
High Similarity 0.9401 NPC473571
High Similarity 0.9398 NPC169733
High Similarity 0.9398 NPC471669
High Similarity 0.9398 NPC89127
High Similarity 0.9394 NPC472993
High Similarity 0.939 NPC210808
High Similarity 0.939 NPC29958
High Similarity 0.939 NPC254855
High Similarity 0.939 NPC136042
High Similarity 0.939 NPC156869
High Similarity 0.939 NPC199079
High Similarity 0.939 NPC67326
High Similarity 0.939 NPC255157
High Similarity 0.939 NPC206123
High Similarity 0.939 NPC259896
High Similarity 0.939 NPC224462
High Similarity 0.939 NPC212748
High Similarity 0.939 NPC105511
High Similarity 0.9387 NPC84362
High Similarity 0.9387 NPC275454
High Similarity 0.9387 NPC116745
High Similarity 0.9387 NPC223424
High Similarity 0.9387 NPC173637
High Similarity 0.9387 NPC127546
High Similarity 0.9387 NPC226304
High Similarity 0.9387 NPC325555
High Similarity 0.9387 NPC58716
High Similarity 0.9387 NPC52550
High Similarity 0.9387 NPC45618
High Similarity 0.9387 NPC265530
High Similarity 0.9387 NPC146792
High Similarity 0.9387 NPC317489
High Similarity 0.9383 NPC277205
High Similarity 0.9379 NPC190450
High Similarity 0.9379 NPC148273
High Similarity 0.9375 NPC110349
High Similarity 0.9349 NPC148710
High Similarity 0.9341 NPC476619
High Similarity 0.9341 NPC476622
High Similarity 0.9341 NPC475261
High Similarity 0.9341 NPC472387
High Similarity 0.9341 NPC476618
High Similarity 0.9341 NPC476620

Drug Structure

External Identifiers

TTD   DNAP001605
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10621
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  610.19
ALogP  -4.86
MLogP  2.89
XLogP  -1.489
HDA  10
HBD  8
Rotatable Bonds  17
TPSA  234.29
RO5 Violation  1