Drug Information

Drug ID:  NPD6625
Drug Name:  Tritoqualine
Molecular Formula:  C26H32N2O8
Canonical SMILES:  CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1
Standard InCHI:  InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
Standard InCHIKey:  IRGJVQIJENCTQF-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6625

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
Intermediate Similarity 0.8333 NPC328700
Intermediate Similarity 0.8333 NPC202771
Intermediate Similarity 0.8333 NPC119818
Intermediate Similarity 0.8333 NPC2173
Intermediate Similarity 0.8303 NPC195120
Intermediate Similarity 0.8303 NPC87560
Intermediate Similarity 0.8227 NPC118154
Intermediate Similarity 0.8227 NPC157983
Intermediate Similarity 0.8143 NPC70290
Intermediate Similarity 0.8143 NPC124302
Intermediate Similarity 0.8143 NPC14622
Intermediate Similarity 0.8143 NPC46744
Intermediate Similarity 0.8143 NPC215098
Intermediate Similarity 0.8143 NPC73020
Intermediate Similarity 0.8066 NPC226652
Intermediate Similarity 0.8066 NPC120671
Intermediate Similarity 0.8066 NPC314100
Intermediate Similarity 0.8066 NPC72788
Intermediate Similarity 0.7974 NPC476258
Intermediate Similarity 0.7974 NPC304837
Intermediate Similarity 0.7957 NPC120239
Intermediate Similarity 0.7955 NPC268223
Intermediate Similarity 0.7906 NPC113455
Intermediate Similarity 0.7822 NPC476069
Intermediate Similarity 0.7802 NPC160113
Intermediate Similarity 0.7802 NPC476220
Intermediate Similarity 0.7788 NPC76478
Intermediate Similarity 0.7768 NPC195636
Intermediate Similarity 0.7763 NPC231924
Intermediate Similarity 0.7752 NPC268077
Intermediate Similarity 0.7736 NPC63152
Intermediate Similarity 0.7729 NPC285254
Intermediate Similarity 0.7717 NPC80472
Intermediate Similarity 0.7709 NPC118189
Intermediate Similarity 0.7699 NPC477396
Intermediate Similarity 0.7692 NPC154922
Intermediate Similarity 0.7689 NPC477393
Intermediate Similarity 0.7679 NPC148391
Intermediate Similarity 0.7655 NPC182853
Intermediate Similarity 0.7642 NPC141440
Intermediate Similarity 0.7626 NPC207971
Intermediate Similarity 0.7619 NPC13249
Intermediate Similarity 0.7598 NPC148124
Intermediate Similarity 0.758 NPC286135
Intermediate Similarity 0.7577 NPC134702
Intermediate Similarity 0.757 NPC226708
Intermediate Similarity 0.7564 NPC476429
Intermediate Similarity 0.7556 NPC114468
Intermediate Similarity 0.7555 NPC99724
Intermediate Similarity 0.7543 NPC248903
Intermediate Similarity 0.7532 NPC19175
Intermediate Similarity 0.7522 NPC2905
Intermediate Similarity 0.75 NPC26928
Intermediate Similarity 0.7478 NPC30749
Intermediate Similarity 0.7478 NPC7560
Intermediate Similarity 0.7467 NPC220241
Intermediate Similarity 0.7467 NPC295479
Intermediate Similarity 0.7465 NPC33256
Intermediate Similarity 0.7465 NPC125924
Intermediate Similarity 0.7458 NPC477395
Intermediate Similarity 0.7455 NPC46990
Intermediate Similarity 0.7446 NPC251071
Intermediate Similarity 0.7425 NPC476436
Intermediate Similarity 0.7419 NPC469815
Intermediate Similarity 0.7419 NPC469816
Intermediate Similarity 0.7416 NPC329992
Intermediate Similarity 0.7403 NPC128476
Intermediate Similarity 0.7397 NPC193906
Intermediate Similarity 0.7397 NPC23080
Intermediate Similarity 0.7397 NPC71124
Intermediate Similarity 0.7393 NPC471513
Intermediate Similarity 0.7385 NPC477258
Intermediate Similarity 0.7373 NPC94499
Intermediate Similarity 0.7366 NPC212123
Intermediate Similarity 0.7358 NPC27887
Intermediate Similarity 0.7357 NPC305542
Intermediate Similarity 0.7357 NPC116178
Intermediate Similarity 0.7346 NPC35680
Intermediate Similarity 0.7325 NPC321166
Intermediate Similarity 0.7325 NPC217903
Intermediate Similarity 0.7321 NPC195787
Intermediate Similarity 0.7321 NPC246140
Intermediate Similarity 0.7316 NPC108826
Intermediate Similarity 0.7306 NPC470646
Intermediate Similarity 0.7301 NPC475133
Intermediate Similarity 0.7294 NPC254957
Intermediate Similarity 0.7292 NPC314702
Intermediate Similarity 0.7289 NPC198160
Intermediate Similarity 0.7285 NPC5374
Intermediate Similarity 0.7276 NPC317567
Intermediate Similarity 0.7273 NPC313627
Intermediate Similarity 0.7273 NPC272706
Intermediate Similarity 0.7257 NPC477397
Intermediate Similarity 0.725 NPC291173
Intermediate Similarity 0.7246 NPC473458
Intermediate Similarity 0.7243 NPC473562
Intermediate Similarity 0.7238 NPC474708
Intermediate Similarity 0.7237 NPC218303
Intermediate Similarity 0.7235 NPC166979
Intermediate Similarity 0.7235 NPC208890
Intermediate Similarity 0.7227 NPC101312
Intermediate Similarity 0.7225 NPC168250
Intermediate Similarity 0.7222 NPC9867
Intermediate Similarity 0.7217 NPC176113
Intermediate Similarity 0.7217 NPC308267
Intermediate Similarity 0.7215 NPC302001
Intermediate Similarity 0.7205 NPC477826
Intermediate Similarity 0.7205 NPC477827
Intermediate Similarity 0.7205 NPC315634
Intermediate Similarity 0.7205 NPC88923
Intermediate Similarity 0.7205 NPC100734
Intermediate Similarity 0.7204 NPC65403
Intermediate Similarity 0.72 NPC475147
Intermediate Similarity 0.72 NPC120513
Intermediate Similarity 0.7195 NPC204580
Intermediate Similarity 0.7193 NPC474366
Intermediate Similarity 0.719 NPC475845
Intermediate Similarity 0.7189 NPC477259
Intermediate Similarity 0.7189 NPC169387
Intermediate Similarity 0.7189 NPC230098
Intermediate Similarity 0.7177 NPC474858
Intermediate Similarity 0.7175 NPC474427
Intermediate Similarity 0.7162 NPC83019
Intermediate Similarity 0.7156 NPC75958
Intermediate Similarity 0.7156 NPC237579
Intermediate Similarity 0.7155 NPC227033
Intermediate Similarity 0.7155 NPC477828
Intermediate Similarity 0.7155 NPC313327
Intermediate Similarity 0.715 NPC329816
Intermediate Similarity 0.7149 NPC477825
Intermediate Similarity 0.7143 NPC57812
Intermediate Similarity 0.7143 NPC290227
Intermediate Similarity 0.7143 NPC474324
Intermediate Similarity 0.7143 NPC55470
Intermediate Similarity 0.7143 NPC18306
Intermediate Similarity 0.713 NPC10732
Intermediate Similarity 0.713 NPC299990
Intermediate Similarity 0.713 NPC73492
Intermediate Similarity 0.7124 NPC82056
Intermediate Similarity 0.7123 NPC67978
Intermediate Similarity 0.7123 NPC303581
Intermediate Similarity 0.7123 NPC281581
Intermediate Similarity 0.7118 NPC269449
Intermediate Similarity 0.7117 NPC66909
Intermediate Similarity 0.7116 NPC244554
Intermediate Similarity 0.7112 NPC38964
Intermediate Similarity 0.7112 NPC240684
Intermediate Similarity 0.7112 NPC234772
Intermediate Similarity 0.711 NPC162694
Intermediate Similarity 0.7109 NPC86469
Intermediate Similarity 0.7106 NPC329830
Intermediate Similarity 0.7102 NPC469722
Intermediate Similarity 0.71 NPC124658
Intermediate Similarity 0.71 NPC227361
Intermediate Similarity 0.7097 NPC173250
Intermediate Similarity 0.7093 NPC475768
Intermediate Similarity 0.7091 NPC473716
Intermediate Similarity 0.7091 NPC475597
Intermediate Similarity 0.7087 NPC186569
Intermediate Similarity 0.7087 NPC61731
Intermediate Similarity 0.7085 NPC234933
Intermediate Similarity 0.7082 NPC475180
Intermediate Similarity 0.7078 NPC131977
Intermediate Similarity 0.707 NPC121400
Intermediate Similarity 0.7067 NPC26353
Intermediate Similarity 0.7064 NPC10653
Intermediate Similarity 0.7064 NPC318525
Intermediate Similarity 0.7061 NPC11708
Intermediate Similarity 0.7061 NPC257266
Intermediate Similarity 0.7056 NPC127996
Intermediate Similarity 0.7051 NPC77777
Intermediate Similarity 0.7048 NPC133156
Intermediate Similarity 0.7047 NPC191489
Intermediate Similarity 0.7045 NPC1820
Intermediate Similarity 0.7042 NPC149090
Intermediate Similarity 0.7042 NPC19520
Intermediate Similarity 0.704 NPC474432
Intermediate Similarity 0.704 NPC475713
Intermediate Similarity 0.7037 NPC258695
Intermediate Similarity 0.7037 NPC470879
Intermediate Similarity 0.7037 NPC474745
Intermediate Similarity 0.7032 NPC214116
Intermediate Similarity 0.7032 NPC475919
Intermediate Similarity 0.7032 NPC474661
Intermediate Similarity 0.7031 NPC317709
Intermediate Similarity 0.7031 NPC329329
Intermediate Similarity 0.7031 NPC257728
Intermediate Similarity 0.7023 NPC474470
Intermediate Similarity 0.7018 NPC83511
Intermediate Similarity 0.7018 NPC475981
Intermediate Similarity 0.7018 NPC116007
Intermediate Similarity 0.7018 NPC474746
Intermediate Similarity 0.7009 NPC328856
Intermediate Similarity 0.7009 NPC478046
Intermediate Similarity 0.7009 NPC314914
Intermediate Similarity 0.7009 NPC478047
Intermediate Similarity 0.7009 NPC321226
Intermediate Similarity 0.7009 NPC180210
Intermediate Similarity 0.7008 NPC284685
Intermediate Similarity 0.7005 NPC474506

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  500.22
ALogP  -0.3178
MLogP  3.22
XLogP  1.374
HDA  4
HBD  1
Rotatable Bonds  14
TPSA  110.94
RO5 Violation  0