Drug Information

Drug ID:  NPD7251
Drug Name:  monohydroxyethylrutoside
Molecular Formula:  C29H34O17
Canonical SMILES:  OCCOc1cc(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/C29H34O17/c1-10-19(34)22(37)24(39)28(43-10)42-9-17-20(35)23(38)25(40)29(45-17)46-27-21(36)18-15(33)7-12(41-5-4-30)8-16(18)44-26(27)11-2-3-13(31)14(32)6-11/h2-3,6-8,10,17,19-20,22-25,28-35,37-40H,4-5,9H2,1H3/t10-,17+,19-,20+,22+,23-,24+,25+,28+,29-/m0/s1
Standard InCHIKey:  MBHXKZDTQCSVPM-BDAFLREQSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7251

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 0.9938 NPC220173
High Similarity 0.9938 NPC176740
High Similarity 0.9938 NPC16194
High Similarity 0.9938 NPC33054
High Similarity 0.9938 NPC476472
High Similarity 0.9938 NPC471725
High Similarity 0.9938 NPC155877
High Similarity 0.9938 NPC473327
High Similarity 0.9938 NPC134532
High Similarity 0.9938 NPC471748
High Similarity 0.9938 NPC19108
High Similarity 0.9938 NPC203259
High Similarity 0.9938 NPC294815
High Similarity 0.9877 NPC14187
High Similarity 0.9877 NPC292019
High Similarity 0.9877 NPC122467
High Similarity 0.9877 NPC471669
High Similarity 0.9877 NPC89127
High Similarity 0.9877 NPC202908
High Similarity 0.9876 NPC136042
High Similarity 0.9876 NPC29958
High Similarity 0.9876 NPC67326
High Similarity 0.9876 NPC156869
High Similarity 0.9876 NPC254855
High Similarity 0.9876 NPC259896
High Similarity 0.9876 NPC255157
High Similarity 0.9876 NPC67105
High Similarity 0.9876 NPC95866
High Similarity 0.9817 NPC251417
High Similarity 0.9817 NPC173837
High Similarity 0.9817 NPC89052
High Similarity 0.9815 NPC60735
High Similarity 0.9815 NPC26230
High Similarity 0.9814 NPC227508
High Similarity 0.9758 NPC473682
High Similarity 0.9758 NPC192539
High Similarity 0.9758 NPC126784
High Similarity 0.9758 NPC241423
High Similarity 0.9758 NPC110941
High Similarity 0.9758 NPC473571
High Similarity 0.9758 NPC470443
High Similarity 0.9758 NPC470444
High Similarity 0.9756 NPC219043
High Similarity 0.9756 NPC470949
High Similarity 0.9756 NPC473862
High Similarity 0.9756 NPC65563
High Similarity 0.9756 NPC48984
High Similarity 0.9753 NPC285197
High Similarity 0.9752 NPC223424
High Similarity 0.9752 NPC275454
High Similarity 0.9752 NPC52550
High Similarity 0.9752 NPC173637
High Similarity 0.9752 NPC127546
High Similarity 0.9752 NPC317489
High Similarity 0.9752 NPC84362
High Similarity 0.9695 NPC294629
High Similarity 0.9695 NPC253685
High Similarity 0.9691 NPC120099
High Similarity 0.9691 NPC270578
High Similarity 0.9691 NPC203050
High Similarity 0.9691 NPC195257
High Similarity 0.9691 NPC223747
High Similarity 0.9691 NPC225434
High Similarity 0.9691 NPC86008
High Similarity 0.9691 NPC219904
High Similarity 0.9691 NPC52382
High Similarity 0.9691 NPC209296
High Similarity 0.9689 NPC253662
High Similarity 0.9689 NPC210073
High Similarity 0.9689 NPC88789
High Similarity 0.9689 NPC8856
High Similarity 0.9689 NPC113968
High Similarity 0.9689 NPC274618
High Similarity 0.9689 NPC115674
High Similarity 0.9689 NPC135599
High Similarity 0.9689 NPC118284
High Similarity 0.9689 NPC277174
High Similarity 0.9689 NPC179950
High Similarity 0.9689 NPC73855
High Similarity 0.9689 NPC328940
High Similarity 0.9689 NPC281131
High Similarity 0.9689 NPC145038
High Similarity 0.9689 NPC56077
High Similarity 0.9689 NPC276222
High Similarity 0.9689 NPC308404
High Similarity 0.9641 NPC470447
High Similarity 0.9641 NPC162394
High Similarity 0.9641 NPC470445
High Similarity 0.9641 NPC470446
High Similarity 0.9641 NPC241781
High Similarity 0.9641 NPC156785
High Similarity 0.9641 NPC470449
High Similarity 0.9641 NPC473072
High Similarity 0.9636 NPC169733
High Similarity 0.9636 NPC8573
High Similarity 0.9632 NPC206123
High Similarity 0.9632 NPC244776
High Similarity 0.9632 NPC116864
High Similarity 0.963 NPC226304
High Similarity 0.963 NPC325555
High Similarity 0.963 NPC92565
High Similarity 0.963 NPC265530
High Similarity 0.963 NPC160156
High Similarity 0.9627 NPC55786
High Similarity 0.9627 NPC19388
High Similarity 0.9627 NPC240431
High Similarity 0.9627 NPC277205
High Similarity 0.9583 NPC148710
High Similarity 0.9583 NPC275977
High Similarity 0.9583 NPC223860
High Similarity 0.9583 NPC470451
High Similarity 0.9583 NPC470717
High Similarity 0.9583 NPC460984
High Similarity 0.9583 NPC249560
High Similarity 0.9583 NPC470713
High Similarity 0.9583 NPC25946
High Similarity 0.9583 NPC470720
High Similarity 0.9583 NPC470455
High Similarity 0.9583 NPC21359
High Similarity 0.9581 NPC473073
High Similarity 0.9581 NPC473071
High Similarity 0.9576 NPC198199
High Similarity 0.9573 NPC180918
High Similarity 0.9573 NPC190003
High Similarity 0.9573 NPC175107
High Similarity 0.9573 NPC245452
High Similarity 0.9573 NPC153755
High Similarity 0.9571 NPC105283
High Similarity 0.9571 NPC43587
High Similarity 0.9568 NPC21100
High Similarity 0.9568 NPC197285
High Similarity 0.9565 NPC19709
High Similarity 0.9527 NPC33083
High Similarity 0.9527 NPC473554
High Similarity 0.9527 NPC470719
High Similarity 0.9527 NPC295625
High Similarity 0.9524 NPC470718
High Similarity 0.9515 NPC42773
High Similarity 0.9515 NPC204693
High Similarity 0.9515 NPC101026
High Similarity 0.9515 NPC4390
High Similarity 0.9515 NPC21666
High Similarity 0.9515 NPC45522
High Similarity 0.9515 NPC24043
High Similarity 0.9515 NPC25724
High Similarity 0.9515 NPC169977
High Similarity 0.9515 NPC208668
High Similarity 0.9512 NPC79056
High Similarity 0.9512 NPC105095
High Similarity 0.9512 NPC51326
High Similarity 0.9512 NPC218488
High Similarity 0.9512 NPC44328
High Similarity 0.9512 NPC235260
High Similarity 0.9512 NPC20505
High Similarity 0.9512 NPC155763
High Similarity 0.9512 NPC177731
High Similarity 0.9512 NPC78734
High Similarity 0.9512 NPC150767
High Similarity 0.9512 NPC231194
High Similarity 0.9506 NPC22832
High Similarity 0.9506 NPC15358
High Similarity 0.9506 NPC311830
High Similarity 0.9506 NPC475366
High Similarity 0.9506 NPC475497
High Similarity 0.9506 NPC284277
High Similarity 0.9503 NPC473043
High Similarity 0.9503 NPC240306
High Similarity 0.9503 NPC77660
High Similarity 0.9503 NPC189142
High Similarity 0.9471 NPC97817
High Similarity 0.9471 NPC30011
High Similarity 0.9471 NPC72554
High Similarity 0.9471 NPC64755
High Similarity 0.9461 NPC267680
High Similarity 0.9461 NPC293626
High Similarity 0.9461 NPC253521
High Similarity 0.9461 NPC120952
High Similarity 0.9461 NPC217387
High Similarity 0.9461 NPC196127
High Similarity 0.9461 NPC37668
High Similarity 0.9461 NPC258044
High Similarity 0.9461 NPC139571
High Similarity 0.9461 NPC113836
High Similarity 0.9461 NPC217520
High Similarity 0.9461 NPC35167
High Similarity 0.9458 NPC81042
High Similarity 0.9458 NPC223426
High Similarity 0.9458 NPC214621
High Similarity 0.9458 NPC34267
High Similarity 0.9455 NPC3583
High Similarity 0.9455 NPC259152
High Similarity 0.9455 NPC476405
High Similarity 0.9455 NPC117260
High Similarity 0.9455 NPC256760
High Similarity 0.9451 NPC293629
High Similarity 0.9451 NPC138927
High Similarity 0.9448 NPC11432
High Similarity 0.9448 NPC477613
High Similarity 0.9448 NPC5778
High Similarity 0.9448 NPC186816

Drug Structure

External Identifiers

TTD   DIB001049
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  654.18
ALogP  -6.2699
MLogP  2.78
XLogP  -1.378
HDA  12
HBD  10
Rotatable Bonds  20
TPSA  274.75
RO5 Violation  2