Drug Information

Drug ID:  NPD6797
Drug Name:  Rutin
Molecular Formula:  C27H30O16
Canonical SMILES:  Oc1cc(O)c2c(c1)oc(c(c2=O)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)c1ccc(c(c1)O)O
Standard InCHI:  InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Standard InCHIKey:  IKGXIBQEEMLURG-NVPNHPEKSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6797

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 NPC471748
High Similarity 1.0 NPC155877
High Similarity 1.0 NPC471725
High Similarity 1.0 NPC134532
High Similarity 1.0 NPC33054
High Similarity 1.0 NPC203259
High Similarity 1.0 NPC176740
High Similarity 0.9938 NPC67105
High Similarity 0.9938 NPC156869
High Similarity 0.9938 NPC67326
High Similarity 0.9938 NPC254855
High Similarity 0.9938 NPC259896
High Similarity 0.9938 NPC255157
High Similarity 0.9938 NPC95866
High Similarity 0.9938 NPC136042
High Similarity 0.9938 NPC29958
High Similarity 0.9877 NPC16194
High Similarity 0.9877 NPC476472
High Similarity 0.9877 NPC294815
High Similarity 0.9877 NPC473327
High Similarity 0.9877 NPC220173
High Similarity 0.9877 NPC19108
High Similarity 0.9876 NPC26230
High Similarity 0.9876 NPC60735
High Similarity 0.9875 NPC227508
High Similarity 0.9816 NPC14187
High Similarity 0.9816 NPC65563
High Similarity 0.9816 NPC471669
High Similarity 0.9816 NPC470949
High Similarity 0.9816 NPC292019
High Similarity 0.9816 NPC122467
High Similarity 0.9816 NPC89127
High Similarity 0.9816 NPC202908
High Similarity 0.9814 NPC285197
High Similarity 0.9812 NPC127546
High Similarity 0.9812 NPC275454
High Similarity 0.9812 NPC223424
High Similarity 0.9812 NPC317489
High Similarity 0.9812 NPC52550
High Similarity 0.9812 NPC84362
High Similarity 0.9812 NPC173637
High Similarity 0.9756 NPC173837
High Similarity 0.9756 NPC251417
High Similarity 0.9756 NPC89052
High Similarity 0.9755 NPC253685
High Similarity 0.9755 NPC294629
High Similarity 0.9752 NPC270578
High Similarity 0.9752 NPC225434
High Similarity 0.9752 NPC203050
High Similarity 0.9752 NPC223747
High Similarity 0.9752 NPC52382
High Similarity 0.9752 NPC120099
High Similarity 0.9752 NPC219904
High Similarity 0.975 NPC274618
High Similarity 0.975 NPC115674
High Similarity 0.975 NPC276222
High Similarity 0.975 NPC56077
High Similarity 0.975 NPC328940
High Similarity 0.975 NPC281131
High Similarity 0.975 NPC8856
High Similarity 0.975 NPC210073
High Similarity 0.975 NPC145038
High Similarity 0.975 NPC179950
High Similarity 0.975 NPC253662
High Similarity 0.975 NPC277174
High Similarity 0.975 NPC88789
High Similarity 0.975 NPC308404
High Similarity 0.975 NPC135599
High Similarity 0.975 NPC118284
High Similarity 0.975 NPC73855
High Similarity 0.975 NPC113968
High Similarity 0.9697 NPC241423
High Similarity 0.9697 NPC473571
High Similarity 0.9697 NPC473682
High Similarity 0.9697 NPC110941
High Similarity 0.9697 NPC470443
High Similarity 0.9697 NPC126784
High Similarity 0.9697 NPC192539
High Similarity 0.9697 NPC470444
High Similarity 0.9695 NPC473862
High Similarity 0.9695 NPC219043
High Similarity 0.9695 NPC169733
High Similarity 0.9695 NPC8573
High Similarity 0.9695 NPC48984
High Similarity 0.9691 NPC206123
High Similarity 0.9691 NPC244776
High Similarity 0.9691 NPC116864
High Similarity 0.9689 NPC265530
High Similarity 0.9689 NPC92565
High Similarity 0.9689 NPC226304
High Similarity 0.9689 NPC160156
High Similarity 0.9689 NPC325555
High Similarity 0.9688 NPC240431
High Similarity 0.9688 NPC277205
High Similarity 0.9688 NPC55786
High Similarity 0.9688 NPC19388
High Similarity 0.9639 NPC473073
High Similarity 0.9639 NPC473071
High Similarity 0.9632 NPC245452
High Similarity 0.9632 NPC153755
High Similarity 0.9632 NPC175107
High Similarity 0.9632 NPC190003
High Similarity 0.963 NPC195257
High Similarity 0.963 NPC209296
High Similarity 0.963 NPC86008
High Similarity 0.9627 NPC197285
High Similarity 0.9627 NPC21100
High Similarity 0.9625 NPC19709
High Similarity 0.9581 NPC470445
High Similarity 0.9581 NPC162394
High Similarity 0.9581 NPC470447
High Similarity 0.9581 NPC470449
High Similarity 0.9581 NPC241781
High Similarity 0.9581 NPC473072
High Similarity 0.9581 NPC156785
High Similarity 0.9581 NPC470446
High Similarity 0.9573 NPC42773
High Similarity 0.9573 NPC101026
High Similarity 0.9573 NPC4390
High Similarity 0.9573 NPC21666
High Similarity 0.9573 NPC45522
High Similarity 0.9573 NPC24043
High Similarity 0.9573 NPC169977
High Similarity 0.9571 NPC78734
High Similarity 0.9571 NPC51326
High Similarity 0.9571 NPC235260
High Similarity 0.9571 NPC218488
High Similarity 0.9571 NPC20505
High Similarity 0.9571 NPC155763
High Similarity 0.9571 NPC231194
High Similarity 0.9571 NPC150767
High Similarity 0.9565 NPC311830
High Similarity 0.9565 NPC22832
High Similarity 0.9563 NPC473043
High Similarity 0.9563 NPC189142
High Similarity 0.9563 NPC77660
High Similarity 0.9524 NPC249560
High Similarity 0.9524 NPC470451
High Similarity 0.9524 NPC223860
High Similarity 0.9524 NPC25946
High Similarity 0.9524 NPC470720
High Similarity 0.9524 NPC470717
High Similarity 0.9524 NPC460984
High Similarity 0.9524 NPC275977
High Similarity 0.9524 NPC470455
High Similarity 0.9524 NPC470713
High Similarity 0.9524 NPC21359
High Similarity 0.9524 NPC148710
High Similarity 0.9518 NPC217387
High Similarity 0.9518 NPC258044
High Similarity 0.9518 NPC35167
High Similarity 0.9518 NPC196127
High Similarity 0.9518 NPC37668
High Similarity 0.9518 NPC217520
High Similarity 0.9518 NPC267680
High Similarity 0.9518 NPC113836
High Similarity 0.9518 NPC139571
High Similarity 0.9518 NPC253521
High Similarity 0.9518 NPC293626
High Similarity 0.9515 NPC223426
High Similarity 0.9515 NPC81042
High Similarity 0.9515 NPC198199
High Similarity 0.9515 NPC34267
High Similarity 0.9515 NPC214621
High Similarity 0.9512 NPC180918
High Similarity 0.9512 NPC476405
High Similarity 0.9512 NPC3583
High Similarity 0.9512 NPC259152
High Similarity 0.9512 NPC117260
High Similarity 0.9512 NPC256760
High Similarity 0.9509 NPC43587
High Similarity 0.9509 NPC138927
High Similarity 0.9509 NPC105283
High Similarity 0.9506 NPC255615
High Similarity 0.9506 NPC67037
High Similarity 0.9506 NPC236934
High Similarity 0.9506 NPC5778
High Similarity 0.9503 NPC88023
High Similarity 0.9503 NPC222936
High Similarity 0.9503 NPC270335
High Similarity 0.9503 NPC243930
High Similarity 0.9503 NPC284960
High Similarity 0.9503 NPC168822
High Similarity 0.9503 NPC309025
High Similarity 0.9503 NPC29830
High Similarity 0.9503 NPC191306
High Similarity 0.95 NPC181465
High Similarity 0.95 NPC116458
High Similarity 0.95 NPC170052
High Similarity 0.95 NPC265885
High Similarity 0.95 NPC253788
High Similarity 0.95 NPC139320
High Similarity 0.95 NPC249281
High Similarity 0.95 NPC246943
High Similarity 0.95 NPC476215
High Similarity 0.95 NPC215710
High Similarity 0.95 NPC297987
High Similarity 0.95 NPC173582
High Similarity 0.95 NPC473438
High Similarity 0.95 NPC135846

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  610.15
ALogP  -6.139
MLogP  2.67
XLogP  -1.188
HDA  11
HBD  10
Rotatable Bonds  17
TPSA  265.52
RO5 Violation  2