Drug Information

Drug ID:  NPD5722
Drug Name:  HT-90B
Molecular Formula:  C23H32N2O3
Canonical SMILES:  Cc1cccc2c1OC(CNCCN=C(C13CC4CC(C3)CC(C1)C4)O)CO2
Standard InCHI:  InChI=1S/C23H32N2O3/c1-15-3-2-4-20-21(15)28-19(14-27-20)13-24-5-6-25-22(26)23-10-16-7-17(11-23)9-18(8-16)12-23/h2-4,16-19,24H,5-14H2,1H3,(H,25,26)
Standard InCHIKey:  QKQSDPQVNKEJPX-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5722

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 0.7792 NPC231163
Intermediate Similarity 0.7792 NPC318591
Intermediate Similarity 0.7697 NPC97870
Intermediate Similarity 0.7697 NPC307123
Intermediate Similarity 0.7697 NPC247018
Intermediate Similarity 0.7651 NPC136112
Intermediate Similarity 0.7651 NPC141739
Intermediate Similarity 0.7427 NPC90984
Intermediate Similarity 0.7421 NPC323204
Intermediate Similarity 0.7417 NPC320242
Intermediate Similarity 0.7371 NPC329969
Intermediate Similarity 0.7362 NPC277857
Intermediate Similarity 0.7362 NPC115144
Intermediate Similarity 0.7257 NPC475215
Intermediate Similarity 0.7257 NPC108434
Intermediate Similarity 0.7251 NPC50380
Intermediate Similarity 0.7251 NPC179250
Intermediate Similarity 0.7244 NPC153019
Intermediate Similarity 0.7212 NPC471032
Intermediate Similarity 0.7212 NPC470935
Intermediate Similarity 0.7209 NPC124433
Intermediate Similarity 0.7209 NPC293871
Intermediate Similarity 0.7209 NPC475393
Intermediate Similarity 0.7202 NPC477564
Intermediate Similarity 0.7202 NPC2295
Intermediate Similarity 0.72 NPC476751
Intermediate Similarity 0.7197 NPC27578
Intermediate Similarity 0.7197 NPC289624
Intermediate Similarity 0.7178 NPC247298
Intermediate Similarity 0.7161 NPC47288
Intermediate Similarity 0.716 NPC222039
Intermediate Similarity 0.716 NPC100478
Intermediate Similarity 0.7152 NPC211352
Intermediate Similarity 0.7143 NPC189724
Intermediate Similarity 0.7143 NPC83289
Intermediate Similarity 0.7143 NPC477838
Intermediate Similarity 0.7143 NPC212850
Intermediate Similarity 0.7143 NPC477837
Intermediate Similarity 0.7126 NPC124657
Intermediate Similarity 0.7118 NPC323443
Intermediate Similarity 0.7118 NPC180756
Intermediate Similarity 0.7105 NPC298486
Intermediate Similarity 0.7102 NPC164608
Intermediate Similarity 0.7097 NPC191302
Intermediate Similarity 0.7093 NPC158900
Intermediate Similarity 0.7091 NPC245974
Intermediate Similarity 0.7081 NPC299583
Intermediate Similarity 0.707 NPC114102
Intermediate Similarity 0.7066 NPC60538
Intermediate Similarity 0.7066 NPC207824
Intermediate Similarity 0.7066 NPC212142
Intermediate Similarity 0.7065 NPC48490
Intermediate Similarity 0.7065 NPC274661
Intermediate Similarity 0.7065 NPC82457
Intermediate Similarity 0.7065 NPC175890
Intermediate Similarity 0.7065 NPC11296
Intermediate Similarity 0.7063 NPC42793
Intermediate Similarity 0.7063 NPC167944
Intermediate Similarity 0.7063 NPC231884
Intermediate Similarity 0.7056 NPC243454
Intermediate Similarity 0.7056 NPC475479
Intermediate Similarity 0.7049 NPC124626
Intermediate Similarity 0.7043 NPC256124
Intermediate Similarity 0.7039 NPC475839
Intermediate Similarity 0.7035 NPC22014
Intermediate Similarity 0.7032 NPC17837
Intermediate Similarity 0.7032 NPC156854
Intermediate Similarity 0.7032 NPC304630
Intermediate Similarity 0.7032 NPC134431
Intermediate Similarity 0.7032 NPC301713
Intermediate Similarity 0.7029 NPC81247
Intermediate Similarity 0.7029 NPC35627
Intermediate Similarity 0.7029 NPC476573
Intermediate Similarity 0.7027 NPC60295
Intermediate Similarity 0.7027 NPC191132
Intermediate Similarity 0.7025 NPC474200
Intermediate Similarity 0.7025 NPC274732
Intermediate Similarity 0.7019 NPC160607
Intermediate Similarity 0.7019 NPC14600
Intermediate Similarity 0.7019 NPC312770
Intermediate Similarity 0.7019 NPC204848
Intermediate Similarity 0.7019 NPC41473
Intermediate Similarity 0.7018 NPC126519
Intermediate Similarity 0.7018 NPC170503
Intermediate Similarity 0.7018 NPC203784
Intermediate Similarity 0.7017 NPC239584
Intermediate Similarity 0.7013 NPC248557
Intermediate Similarity 0.7012 NPC186033
Intermediate Similarity 0.7012 NPC323126
Intermediate Similarity 0.7 NPC478085
Intermediate Similarity 0.7 NPC325860
Remote Similarity 0.6994 NPC204546
Remote Similarity 0.6988 NPC307205
Remote Similarity 0.6987 NPC186898
Remote Similarity 0.6982 NPC195561
Remote Similarity 0.6982 NPC477612
Remote Similarity 0.6982 NPC277669
Remote Similarity 0.6982 NPC158784
Remote Similarity 0.6982 NPC76213
Remote Similarity 0.6982 NPC474560
Remote Similarity 0.6981 NPC189482
Remote Similarity 0.6981 NPC230219
Remote Similarity 0.6978 NPC138083
Remote Similarity 0.6977 NPC129603
Remote Similarity 0.6971 NPC284183
Remote Similarity 0.6971 NPC4138
Remote Similarity 0.6971 NPC121275
Remote Similarity 0.6959 NPC80129
Remote Similarity 0.6959 NPC187022
Remote Similarity 0.6954 NPC474320
Remote Similarity 0.6951 NPC35216
Remote Similarity 0.6948 NPC328267
Remote Similarity 0.6946 NPC476151
Remote Similarity 0.6944 NPC32064
Remote Similarity 0.6943 NPC271808
Remote Similarity 0.6943 NPC201069
Remote Similarity 0.6943 NPC147247
Remote Similarity 0.6943 NPC155838
Remote Similarity 0.6943 NPC246974
Remote Similarity 0.6941 NPC275027
Remote Similarity 0.6941 NPC2745
Remote Similarity 0.6941 NPC302915
Remote Similarity 0.694 NPC276120
Remote Similarity 0.6937 NPC26394
Remote Similarity 0.6937 NPC218530
Remote Similarity 0.6937 NPC263064
Remote Similarity 0.6937 NPC227719
Remote Similarity 0.6935 NPC475754
Remote Similarity 0.6933 NPC260842
Remote Similarity 0.6933 NPC19869
Remote Similarity 0.6932 NPC256012
Remote Similarity 0.6932 NPC240841
Remote Similarity 0.6932 NPC42549
Remote Similarity 0.6932 NPC317272
Remote Similarity 0.6932 NPC250846
Remote Similarity 0.6932 NPC268503
Remote Similarity 0.6928 NPC127389
Remote Similarity 0.6928 NPC5462
Remote Similarity 0.6928 NPC290451
Remote Similarity 0.6928 NPC211992
Remote Similarity 0.6928 NPC327623
Remote Similarity 0.6923 NPC305847
Remote Similarity 0.6923 NPC211561
Remote Similarity 0.6919 NPC25084
Remote Similarity 0.6919 NPC247639
Remote Similarity 0.6918 NPC471953
Remote Similarity 0.6918 NPC214869
Remote Similarity 0.6914 NPC218614
Remote Similarity 0.6914 NPC193528
Remote Similarity 0.6901 NPC157783
Remote Similarity 0.6901 NPC233926
Remote Similarity 0.6899 NPC195749
Remote Similarity 0.6899 NPC52029
Remote Similarity 0.6899 NPC210655
Remote Similarity 0.6899 NPC35961
Remote Similarity 0.6894 NPC141023
Remote Similarity 0.6894 NPC264956
Remote Similarity 0.6894 NPC187616
Remote Similarity 0.6894 NPC49603
Remote Similarity 0.6894 NPC193026
Remote Similarity 0.6894 NPC317380
Remote Similarity 0.689 NPC275150
Remote Similarity 0.689 NPC76312
Remote Similarity 0.689 NPC22317
Remote Similarity 0.689 NPC473049
Remote Similarity 0.689 NPC472794
Remote Similarity 0.6887 NPC474214
Remote Similarity 0.6887 NPC474040
Remote Similarity 0.6886 NPC90645
Remote Similarity 0.6885 NPC302449
Remote Similarity 0.6885 NPC275132
Remote Similarity 0.6883 NPC471314
Remote Similarity 0.6883 NPC471315
Remote Similarity 0.6883 NPC71090
Remote Similarity 0.6879 NPC153990
Remote Similarity 0.6879 NPC41331
Remote Similarity 0.6879 NPC291449
Remote Similarity 0.6879 NPC65490
Remote Similarity 0.6879 NPC148014
Remote Similarity 0.6879 NPC315707
Remote Similarity 0.6879 NPC98745
Remote Similarity 0.6879 NPC157740
Remote Similarity 0.6879 NPC99798
Remote Similarity 0.6879 NPC186889
Remote Similarity 0.6879 NPC78359
Remote Similarity 0.6879 NPC40389
Remote Similarity 0.6878 NPC234318
Remote Similarity 0.6875 NPC6854
Remote Similarity 0.6875 NPC285078
Remote Similarity 0.6875 NPC313737
Remote Similarity 0.6875 NPC169743
Remote Similarity 0.6871 NPC211549
Remote Similarity 0.6868 NPC267408
Remote Similarity 0.6864 NPC103379
Remote Similarity 0.6864 NPC473876
Remote Similarity 0.6864 NPC477565
Remote Similarity 0.6864 NPC281549
Remote Similarity 0.6864 NPC182119
Remote Similarity 0.686 NPC150670
Remote Similarity 0.6859 NPC242728

Drug Structure

External Identifiers

TTD   DIB006811
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  384.24
ALogP  -0.5337
MLogP  3.44
XLogP  4.337
HDA  3
HBD  2
Rotatable Bonds  8
TPSA  63.08
RO5 Violation  0