Drug Information

Drug ID:  NPD1934
Drug Name:  Hesperetin
Molecular Formula:  C16H14O6
Canonical SMILES:  COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
Standard InCHI:  InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Standard InCHIKey:  AIONOLUJZLIMTK-AWEZNQCLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; DrugBank

  Structural Similarity Between NPASS Natural Products and NPD1934

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 NPC219582
High Similarity 1.0 NPC302950
High Similarity 1.0 NPC236637
High Similarity 0.9932 NPC18727
High Similarity 0.9797 NPC13858
High Similarity 0.9797 NPC326037
High Similarity 0.9797 NPC255106
High Similarity 0.9797 NPC35038
High Similarity 0.9797 NPC195796
High Similarity 0.9797 NPC320825
High Similarity 0.9797 NPC235165
High Similarity 0.9797 NPC278778
High Similarity 0.9797 NPC291878
High Similarity 0.9732 NPC472598
High Similarity 0.9732 NPC99597
High Similarity 0.9732 NPC471479
High Similarity 0.9732 NPC474836
High Similarity 0.9732 NPC27337
High Similarity 0.9732 NPC48208
High Similarity 0.9732 NPC210084
High Similarity 0.9732 NPC162869
High Similarity 0.9732 NPC52530
High Similarity 0.9732 NPC471515
High Similarity 0.9732 NPC156057
High Similarity 0.9732 NPC474208
High Similarity 0.9732 NPC291508
High Similarity 0.9732 NPC474055
High Similarity 0.9732 NPC475267
High Similarity 0.973 NPC45849
High Similarity 0.973 NPC477503
High Similarity 0.973 NPC200761
High Similarity 0.973 NPC470327
High Similarity 0.9728 NPC260979
High Similarity 0.9728 NPC472912
High Similarity 0.9726 NPC338131
High Similarity 0.9724 NPC321011
High Similarity 0.9724 NPC294852
High Similarity 0.9724 NPC188679
High Similarity 0.9664 NPC470328
High Similarity 0.9664 NPC209614
High Similarity 0.9664 NPC472626
High Similarity 0.9664 NPC471500
High Similarity 0.9664 NPC250922
High Similarity 0.9662 NPC192083
High Similarity 0.9662 NPC469550
High Similarity 0.9662 NPC213896
High Similarity 0.966 NPC31363
High Similarity 0.9658 NPC1612
High Similarity 0.9658 NPC223579
High Similarity 0.9658 NPC287101
High Similarity 0.9658 NPC183950
High Similarity 0.9658 NPC137062
High Similarity 0.9658 NPC183959
High Similarity 0.9658 NPC52005
High Similarity 0.9603 NPC118256
High Similarity 0.9603 NPC192686
High Similarity 0.9603 NPC263449
High Similarity 0.9603 NPC287328
High Similarity 0.9603 NPC282009
High Similarity 0.9603 NPC119209
High Similarity 0.9603 NPC472624
High Similarity 0.9603 NPC36217
High Similarity 0.96 NPC472911
High Similarity 0.96 NPC245758
High Similarity 0.96 NPC223787
High Similarity 0.96 NPC299520
High Similarity 0.96 NPC129684
High Similarity 0.96 NPC472910
High Similarity 0.96 NPC472913
High Similarity 0.96 NPC67876
High Similarity 0.96 NPC472914
High Similarity 0.96 NPC222814
High Similarity 0.96 NPC96167
High Similarity 0.9597 NPC37392
High Similarity 0.9597 NPC2928
High Similarity 0.9597 NPC321779
High Similarity 0.9597 NPC67396
High Similarity 0.9597 NPC226025
High Similarity 0.9595 NPC199100
High Similarity 0.9595 NPC106976
High Similarity 0.9595 NPC260491
High Similarity 0.9595 NPC240476
High Similarity 0.9595 NPC477231
High Similarity 0.9595 NPC120537
High Similarity 0.9595 NPC180234
High Similarity 0.9595 NPC61506
High Similarity 0.9595 NPC9743
High Similarity 0.9595 NPC36835
High Similarity 0.9595 NPC257648
High Similarity 0.9595 NPC246162
High Similarity 0.9592 NPC29231
High Similarity 0.9589 NPC3036
High Similarity 0.9589 NPC120464
High Similarity 0.9539 NPC472634
High Similarity 0.9539 NPC474038
High Similarity 0.9539 NPC471210
High Similarity 0.9539 NPC471499
High Similarity 0.9539 NPC173137
High Similarity 0.9539 NPC158188
High Similarity 0.9539 NPC26326
High Similarity 0.9539 NPC472632
High Similarity 0.9539 NPC308992
High Similarity 0.9536 NPC55738
High Similarity 0.9536 NPC22192
High Similarity 0.9536 NPC95936
High Similarity 0.9536 NPC250214
High Similarity 0.9533 NPC24640
High Similarity 0.9533 NPC474638
High Similarity 0.9533 NPC472916
High Similarity 0.953 NPC325028
High Similarity 0.953 NPC246328
High Similarity 0.953 NPC167091
High Similarity 0.953 NPC271779
High Similarity 0.953 NPC88645
High Similarity 0.953 NPC74924
High Similarity 0.953 NPC298692
High Similarity 0.953 NPC256346
High Similarity 0.953 NPC27532
High Similarity 0.953 NPC141212
High Similarity 0.953 NPC206238
High Similarity 0.953 NPC292214
High Similarity 0.9527 NPC125062
High Similarity 0.9527 NPC54394
High Similarity 0.9527 NPC252933
High Similarity 0.9527 NPC204515
High Similarity 0.9527 NPC117579
High Similarity 0.9527 NPC200740
High Similarity 0.9524 NPC105512
High Similarity 0.9524 NPC48479
High Similarity 0.9524 NPC177298
High Similarity 0.9521 NPC95864
High Similarity 0.9521 NPC12200
High Similarity 0.9521 NPC108406
High Similarity 0.9477 NPC472635
High Similarity 0.9477 NPC201800
High Similarity 0.9477 NPC474034
High Similarity 0.9477 NPC472964
High Similarity 0.9477 NPC474033
High Similarity 0.9477 NPC476247
High Similarity 0.9474 NPC174953
High Similarity 0.9474 NPC472631
High Similarity 0.9474 NPC471744
High Similarity 0.9474 NPC475784
High Similarity 0.9474 NPC470326
High Similarity 0.9474 NPC472630
High Similarity 0.9474 NPC472902
High Similarity 0.9474 NPC470183
High Similarity 0.947 NPC471209
High Similarity 0.947 NPC470402
High Similarity 0.947 NPC78225
High Similarity 0.947 NPC469584
High Similarity 0.947 NPC473272
High Similarity 0.947 NPC108456
High Similarity 0.947 NPC284820
High Similarity 0.9467 NPC213622
High Similarity 0.9467 NPC57674
High Similarity 0.9467 NPC152951
High Similarity 0.9467 NPC168247
High Similarity 0.9467 NPC255807
High Similarity 0.9467 NPC31018
High Similarity 0.9467 NPC472909
High Similarity 0.9467 NPC117992
High Similarity 0.9467 NPC230149
High Similarity 0.9463 NPC71334
High Similarity 0.9463 NPC82325
High Similarity 0.9463 NPC161277
High Similarity 0.9463 NPC241498
High Similarity 0.9463 NPC57030
High Similarity 0.9463 NPC222830
High Similarity 0.9463 NPC60972
High Similarity 0.9463 NPC188203
High Similarity 0.9463 NPC100887
High Similarity 0.9463 NPC39732
High Similarity 0.9463 NPC19721
High Similarity 0.9463 NPC275722
High Similarity 0.9463 NPC101996
High Similarity 0.9463 NPC120163
High Similarity 0.9463 NPC212678
High Similarity 0.9463 NPC301323
High Similarity 0.9463 NPC198826
High Similarity 0.9463 NPC293183
High Similarity 0.9463 NPC471982
High Similarity 0.9463 NPC275836
High Similarity 0.9463 NPC162313
High Similarity 0.9463 NPC279989
High Similarity 0.9463 NPC39007
High Similarity 0.9463 NPC131624
High Similarity 0.9463 NPC55205
High Similarity 0.9463 NPC25270
High Similarity 0.9463 NPC83508
High Similarity 0.9463 NPC156222
High Similarity 0.9463 NPC239128
High Similarity 0.9463 NPC256283
High Similarity 0.9463 NPC187498
High Similarity 0.9459 NPC61620
High Similarity 0.9459 NPC62042
High Similarity 0.9456 NPC196277
High Similarity 0.9456 NPC194653
High Similarity 0.9456 NPC203747
High Similarity 0.9456 NPC80710

Drug Structure

External Identifiers

TTD   DAP001306
DrugBank   DB01094
ChEMBL   CHEMBL399121
IUPHAR/BPS  
PharmaGKB   PA164742902
KEGG Drug  
PubChem CID   72281
ChEBI   28230
CAS Number  520-33-2

Drug Properties

Molecular Weight  302.08
ALogP  -1.8662
MLogP  2.56
XLogP  0.453
HDA  1
HBD  3
Rotatable Bonds  6
TPSA  96.22
RO5 Violation  0