Drug Information

Drug ID:  NPD7472
Drug Name:  Hidrosmin
Molecular Formula:  C30H36O16
Canonical SMILES:  OCCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC
Standard InCHI:  InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
Standard InCHIKey:  XYFLWVOTXWXNAM-WTNNCJBMSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7472

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 0.9937 NPC86008
High Similarity 0.9937 NPC195257
High Similarity 0.9937 NPC209296
High Similarity 0.9815 NPC16194
High Similarity 0.9815 NPC473327
High Similarity 0.9815 NPC476472
High Similarity 0.9815 NPC19108
High Similarity 0.9815 NPC220173
High Similarity 0.9815 NPC198199
High Similarity 0.9815 NPC294815
High Similarity 0.9814 NPC180918
High Similarity 0.9811 NPC115674
High Similarity 0.9811 NPC8856
High Similarity 0.9811 NPC210073
High Similarity 0.9753 NPC204693
High Similarity 0.9753 NPC208668
High Similarity 0.9752 NPC79056
High Similarity 0.9752 NPC177731
High Similarity 0.9752 NPC67105
High Similarity 0.9752 NPC51326
High Similarity 0.9752 NPC285197
High Similarity 0.9752 NPC231194
High Similarity 0.9752 NPC105095
High Similarity 0.9752 NPC44328
High Similarity 0.9748 NPC475497
High Similarity 0.9748 NPC284277
High Similarity 0.9748 NPC311830
High Similarity 0.9748 NPC22832
High Similarity 0.9748 NPC475366
High Similarity 0.9748 NPC15358
High Similarity 0.9695 NPC173837
High Similarity 0.9695 NPC89052
High Similarity 0.9695 NPC251417
High Similarity 0.9695 NPC120952
High Similarity 0.9691 NPC3583
High Similarity 0.9691 NPC33054
High Similarity 0.9691 NPC256760
High Similarity 0.9691 NPC203259
High Similarity 0.9691 NPC471748
High Similarity 0.9691 NPC26230
High Similarity 0.9691 NPC471725
High Similarity 0.9691 NPC155877
High Similarity 0.9691 NPC134532
High Similarity 0.9691 NPC60735
High Similarity 0.9691 NPC176740
High Similarity 0.9691 NPC259152
High Similarity 0.9689 NPC43587
High Similarity 0.9689 NPC227508
High Similarity 0.9689 NPC105283
High Similarity 0.9689 NPC293629
High Similarity 0.9688 NPC5778
High Similarity 0.9688 NPC236934
High Similarity 0.9686 NPC284960
High Similarity 0.9686 NPC309025
High Similarity 0.9686 NPC19709
High Similarity 0.9686 NPC270335
High Similarity 0.9686 NPC191306
High Similarity 0.9686 NPC222936
High Similarity 0.9686 NPC243930
High Similarity 0.9686 NPC88023
High Similarity 0.9636 NPC473682
High Similarity 0.9636 NPC241423
High Similarity 0.9636 NPC192539
High Similarity 0.9636 NPC470444
High Similarity 0.9636 NPC470443
High Similarity 0.9636 NPC473571
High Similarity 0.9636 NPC110941
High Similarity 0.9636 NPC126784
High Similarity 0.9634 NPC255799
High Similarity 0.9634 NPC471669
High Similarity 0.9634 NPC219043
High Similarity 0.9634 NPC14187
High Similarity 0.9634 NPC202908
High Similarity 0.9634 NPC292019
High Similarity 0.9634 NPC48984
High Similarity 0.9634 NPC169733
High Similarity 0.9634 NPC89127
High Similarity 0.9634 NPC122467
High Similarity 0.9632 NPC25724
High Similarity 0.963 NPC156869
High Similarity 0.963 NPC136042
High Similarity 0.963 NPC78734
High Similarity 0.963 NPC255157
High Similarity 0.963 NPC218488
High Similarity 0.963 NPC67326
High Similarity 0.963 NPC150767
High Similarity 0.963 NPC259896
High Similarity 0.963 NPC95866
High Similarity 0.963 NPC29958
High Similarity 0.963 NPC254855
High Similarity 0.9627 NPC229729
High Similarity 0.9627 NPC275454
High Similarity 0.9623 NPC77660
High Similarity 0.9623 NPC189142
High Similarity 0.9623 NPC473043
High Similarity 0.9573 NPC102028
High Similarity 0.9573 NPC142996
High Similarity 0.9571 NPC261254
High Similarity 0.9568 NPC219904
High Similarity 0.9568 NPC225434
High Similarity 0.9568 NPC105025
High Similarity 0.9568 NPC201292
High Similarity 0.9568 NPC58053
High Similarity 0.9568 NPC203050
High Similarity 0.9568 NPC229687
High Similarity 0.9568 NPC475942
High Similarity 0.9568 NPC223747
High Similarity 0.9568 NPC120099
High Similarity 0.9568 NPC186807
High Similarity 0.9568 NPC93337
High Similarity 0.9568 NPC226294
High Similarity 0.9568 NPC469931
High Similarity 0.9568 NPC45638
High Similarity 0.9565 NPC21100
High Similarity 0.9565 NPC197285
High Similarity 0.9563 NPC168822
High Similarity 0.9563 NPC29830
High Similarity 0.956 NPC182045
High Similarity 0.9521 NPC470445
High Similarity 0.9521 NPC473072
High Similarity 0.9521 NPC470449
High Similarity 0.9521 NPC470446
High Similarity 0.9521 NPC470447
High Similarity 0.9515 NPC473862
High Similarity 0.9515 NPC8573
High Similarity 0.9515 NPC65563
High Similarity 0.9515 NPC470949
High Similarity 0.9512 NPC472993
High Similarity 0.9512 NPC51774
High Similarity 0.9512 NPC239549
High Similarity 0.9512 NPC236191
High Similarity 0.9509 NPC183357
High Similarity 0.9509 NPC21190
High Similarity 0.9509 NPC206123
High Similarity 0.9509 NPC22195
High Similarity 0.9506 NPC223424
High Similarity 0.9506 NPC52550
High Similarity 0.9506 NPC58716
High Similarity 0.9506 NPC226304
High Similarity 0.9506 NPC127546
High Similarity 0.9506 NPC173637
High Similarity 0.9506 NPC317489
High Similarity 0.9506 NPC265530
High Similarity 0.9506 NPC146792
High Similarity 0.9506 NPC325555
High Similarity 0.9506 NPC45618
High Similarity 0.9506 NPC45400
High Similarity 0.9506 NPC477502
High Similarity 0.9506 NPC84362
High Similarity 0.9503 NPC277205
High Similarity 0.95 NPC300537
High Similarity 0.95 NPC127782
High Similarity 0.9497 NPC110349
High Similarity 0.9464 NPC470717
High Similarity 0.9464 NPC148710
High Similarity 0.9464 NPC25946
High Similarity 0.9464 NPC460984
High Similarity 0.9464 NPC470720
High Similarity 0.9464 NPC470451
High Similarity 0.9464 NPC21359
High Similarity 0.9464 NPC470455
High Similarity 0.9464 NPC470713
High Similarity 0.9461 NPC473071
High Similarity 0.9461 NPC473073
High Similarity 0.9458 NPC241196
High Similarity 0.9455 NPC253685
High Similarity 0.9455 NPC294629
High Similarity 0.9451 NPC235575
High Similarity 0.9451 NPC172807
High Similarity 0.9451 NPC307518
High Similarity 0.9451 NPC267254
High Similarity 0.9451 NPC301683
High Similarity 0.9451 NPC254540
High Similarity 0.9451 NPC153755
High Similarity 0.9451 NPC476405
High Similarity 0.9451 NPC48773
High Similarity 0.9451 NPC211594
High Similarity 0.9451 NPC156977
High Similarity 0.9451 NPC475155
High Similarity 0.9451 NPC205076
High Similarity 0.9451 NPC117260
High Similarity 0.9448 NPC472383
High Similarity 0.9448 NPC210042
High Similarity 0.9448 NPC112755
High Similarity 0.9448 NPC52382
High Similarity 0.9448 NPC471457
High Similarity 0.9448 NPC472381
High Similarity 0.9448 NPC61791
High Similarity 0.9448 NPC270578
High Similarity 0.9448 NPC95855
High Similarity 0.9448 NPC170675
High Similarity 0.9444 NPC88789
High Similarity 0.9444 NPC99957
High Similarity 0.9444 NPC181616
High Similarity 0.9444 NPC145038
High Similarity 0.9444 NPC281131
High Similarity 0.9444 NPC179950
High Similarity 0.9444 NPC328940
High Similarity 0.9444 NPC56077
High Similarity 0.9444 NPC276222

Drug Structure

External Identifiers

TTD   DNAP001504
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   3087722
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  652.20
ALogP  -5.061
MLogP  3
XLogP  -1.009
HDA  11
HBD  8
Rotatable Bonds  20
TPSA  243.52
RO5 Violation  2