Drug Information

Drug ID:  NPD498
Drug Name:  
Molecular Formula:  C11H12O8P2
Canonical SMILES:  Cc1cc(OP(=O)([O-])[O-])c2c(c1OP(=O)([O-])[O-])cccc2
Standard InCHI:  InChI=1S/C11H12O8P2/c1-7-6-10(18-20(12,13)14)8-4-2-3-5-9(8)11(7)19-21(15,16)17/h2-6H,1H3,(H2,12,13,14)(H2,15,16,17)/p-4
Standard InCHIKey:  JTNHOVZOOVVGHI-UHFFFAOYSA-J
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD498

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 0.8276 NPC283169
Intermediate Similarity 0.8273 NPC238696
Intermediate Similarity 0.8273 NPC272029
Intermediate Similarity 0.8182 NPC233827
Intermediate Similarity 0.8125 NPC54765
Intermediate Similarity 0.807 NPC58865
Intermediate Similarity 0.8017 NPC46940
Intermediate Similarity 0.7982 NPC95344
Intermediate Similarity 0.7965 NPC67250
Intermediate Similarity 0.7931 NPC95716
Intermediate Similarity 0.7931 NPC151537
Intermediate Similarity 0.7928 NPC12221
Intermediate Similarity 0.7913 NPC314187
Intermediate Similarity 0.7881 NPC249270
Intermediate Similarity 0.7876 NPC117115
Intermediate Similarity 0.7869 NPC212559
Intermediate Similarity 0.7869 NPC277798
Intermediate Similarity 0.7869 NPC100108
Intermediate Similarity 0.7863 NPC302371
Intermediate Similarity 0.7845 NPC132720
Intermediate Similarity 0.7833 NPC299180
Intermediate Similarity 0.7818 NPC156313
Intermediate Similarity 0.7797 NPC715
Intermediate Similarity 0.7788 NPC475580
Intermediate Similarity 0.7778 NPC77772
Intermediate Similarity 0.7778 NPC470770
Intermediate Similarity 0.7778 NPC469912
Intermediate Similarity 0.7778 NPC266937
Intermediate Similarity 0.7739 NPC151477
Intermediate Similarity 0.7739 NPC320439
Intermediate Similarity 0.7731 NPC195922
Intermediate Similarity 0.7724 NPC129176
Intermediate Similarity 0.7719 NPC47284
Intermediate Similarity 0.7719 NPC138942
Intermediate Similarity 0.7712 NPC62867
Intermediate Similarity 0.7712 NPC177962
Intermediate Similarity 0.7705 NPC151197
Intermediate Similarity 0.7699 NPC168393
Intermediate Similarity 0.7699 NPC269212
Intermediate Similarity 0.7699 NPC108497
Intermediate Similarity 0.7652 NPC21594
Intermediate Similarity 0.7652 NPC53740
Intermediate Similarity 0.7647 NPC322239
Intermediate Similarity 0.7632 NPC288411
Intermediate Similarity 0.7623 NPC63010
Intermediate Similarity 0.7619 NPC61685
Intermediate Similarity 0.7611 NPC477685
Intermediate Similarity 0.7583 NPC471534
Intermediate Similarity 0.7568 NPC312132
Intermediate Similarity 0.7568 NPC259512
Intermediate Similarity 0.7563 NPC250323
Intermediate Similarity 0.7561 NPC176893
Intermediate Similarity 0.7545 NPC245187
Intermediate Similarity 0.7544 NPC168829
Intermediate Similarity 0.7542 NPC296683
Intermediate Similarity 0.7541 NPC470760
Intermediate Similarity 0.7541 NPC25648
Intermediate Similarity 0.7522 NPC48730
Intermediate Similarity 0.7522 NPC129373
Intermediate Similarity 0.7522 NPC174911
Intermediate Similarity 0.7522 NPC248396
Intermediate Similarity 0.7522 NPC72729
Intermediate Similarity 0.7521 NPC232165
Intermediate Similarity 0.7521 NPC11554
Intermediate Similarity 0.75 NPC32674
Intermediate Similarity 0.75 NPC155072
Intermediate Similarity 0.75 NPC79241
Intermediate Similarity 0.75 NPC6597
Intermediate Similarity 0.75 NPC30416
Intermediate Similarity 0.75 NPC152097
Intermediate Similarity 0.7479 NPC260323
Intermediate Similarity 0.7479 NPC176279
Intermediate Similarity 0.7478 NPC475225
Intermediate Similarity 0.7459 NPC469663
Intermediate Similarity 0.7459 NPC261973
Intermediate Similarity 0.7459 NPC115808
Intermediate Similarity 0.7459 NPC141001
Intermediate Similarity 0.7459 NPC92
Intermediate Similarity 0.7456 NPC80800
Intermediate Similarity 0.7455 NPC271440
Intermediate Similarity 0.7455 NPC29373
Intermediate Similarity 0.7438 NPC107240
Intermediate Similarity 0.7434 NPC260775
Intermediate Similarity 0.7434 NPC33675
Intermediate Similarity 0.7434 NPC299762
Intermediate Similarity 0.7417 NPC471179
Intermediate Similarity 0.7398 NPC477136
Intermediate Similarity 0.7395 NPC13482
Intermediate Similarity 0.7395 NPC141782
Intermediate Similarity 0.7395 NPC224870
Intermediate Similarity 0.7391 NPC235762
Intermediate Similarity 0.7391 NPC471228
Intermediate Similarity 0.7377 NPC469719
Intermediate Similarity 0.7377 NPC192948
Intermediate Similarity 0.7377 NPC246760
Intermediate Similarity 0.7377 NPC35797
Intermediate Similarity 0.7377 NPC84999
Intermediate Similarity 0.7373 NPC233835
Intermediate Similarity 0.7373 NPC174981
Intermediate Similarity 0.7373 NPC262365
Intermediate Similarity 0.7368 NPC130756
Intermediate Similarity 0.7368 NPC70677
Intermediate Similarity 0.7368 NPC12931
Intermediate Similarity 0.7364 NPC231150
Intermediate Similarity 0.736 NPC477037
Intermediate Similarity 0.736 NPC325544
Intermediate Similarity 0.736 NPC318581
Intermediate Similarity 0.7355 NPC117846
Intermediate Similarity 0.7355 NPC321589
Intermediate Similarity 0.735 NPC469913
Intermediate Similarity 0.7345 NPC475078
Intermediate Similarity 0.7339 NPC328694
Intermediate Similarity 0.7333 NPC308689
Intermediate Similarity 0.7333 NPC224527
Intermediate Similarity 0.7333 NPC54373
Intermediate Similarity 0.7333 NPC470723
Intermediate Similarity 0.7328 NPC327811
Intermediate Similarity 0.7328 NPC323810
Intermediate Similarity 0.7328 NPC241224
Intermediate Similarity 0.7328 NPC254965
Intermediate Similarity 0.7323 NPC176208
Intermediate Similarity 0.7323 NPC473464
Intermediate Similarity 0.7323 NPC476332
Intermediate Similarity 0.7321 NPC274678
Intermediate Similarity 0.7317 NPC219112
Intermediate Similarity 0.7317 NPC308828
Intermediate Similarity 0.7317 NPC308311
Intermediate Similarity 0.7317 NPC312105
Intermediate Similarity 0.7317 NPC471668
Intermediate Similarity 0.7317 NPC38893
Intermediate Similarity 0.7317 NPC477137
Intermediate Similarity 0.7311 NPC33728
Intermediate Similarity 0.7311 NPC19808
Intermediate Similarity 0.7311 NPC202647
Intermediate Similarity 0.7304 NPC252105
Intermediate Similarity 0.7302 NPC45663
Intermediate Similarity 0.7295 NPC12656
Intermediate Similarity 0.7295 NPC268160
Intermediate Similarity 0.7288 NPC66834
Intermediate Similarity 0.7288 NPC474352
Intermediate Similarity 0.728 NPC469644
Intermediate Similarity 0.728 NPC323074
Intermediate Similarity 0.728 NPC121866
Intermediate Similarity 0.7273 NPC43525
Intermediate Similarity 0.7273 NPC31539
Intermediate Similarity 0.7258 NPC304510
Intermediate Similarity 0.7258 NPC172219
Intermediate Similarity 0.725 NPC44732
Intermediate Similarity 0.725 NPC208229
Intermediate Similarity 0.7244 NPC48623
Intermediate Similarity 0.7244 NPC168707
Intermediate Similarity 0.7241 NPC24327
Intermediate Similarity 0.7241 NPC12870
Intermediate Similarity 0.7236 NPC147179
Intermediate Similarity 0.7232 NPC76938
Intermediate Similarity 0.7232 NPC128062
Intermediate Similarity 0.7227 NPC169450
Intermediate Similarity 0.7227 NPC279887
Intermediate Similarity 0.7227 NPC68260
Intermediate Similarity 0.7222 NPC475245
Intermediate Similarity 0.7222 NPC103916
Intermediate Similarity 0.7218 NPC205992
Intermediate Similarity 0.7218 NPC85342
Intermediate Similarity 0.7217 NPC211885
Intermediate Similarity 0.7217 NPC130103
Intermediate Similarity 0.7213 NPC23804
Intermediate Similarity 0.7213 NPC263753
Intermediate Similarity 0.7213 NPC261343
Intermediate Similarity 0.7209 NPC224342
Intermediate Similarity 0.7203 NPC271274
Intermediate Similarity 0.7203 NPC310456
Intermediate Similarity 0.72 NPC469609
Intermediate Similarity 0.72 NPC471671
Intermediate Similarity 0.7193 NPC77492
Intermediate Similarity 0.719 NPC4493
Intermediate Similarity 0.719 NPC225679
Intermediate Similarity 0.719 NPC165770
Intermediate Similarity 0.719 NPC476632
Intermediate Similarity 0.7188 NPC297057
Intermediate Similarity 0.7188 NPC71094
Intermediate Similarity 0.7179 NPC102216
Intermediate Similarity 0.7168 NPC32714
Intermediate Similarity 0.7168 NPC8392
Intermediate Similarity 0.7168 NPC222146
Intermediate Similarity 0.7167 NPC282855
Intermediate Similarity 0.7167 NPC473524
Intermediate Similarity 0.7167 NPC26013
Intermediate Similarity 0.7165 NPC32322
Intermediate Similarity 0.7165 NPC259703
Intermediate Similarity 0.7165 NPC241001
Intermediate Similarity 0.7155 NPC300166
Intermediate Similarity 0.7155 NPC51015
Intermediate Similarity 0.7154 NPC473137
Intermediate Similarity 0.7154 NPC470837
Intermediate Similarity 0.7154 NPC232387
Intermediate Similarity 0.7143 NPC55903
Intermediate Similarity 0.7143 NPC126002
Intermediate Similarity 0.7143 NPC93071
Intermediate Similarity 0.7131 NPC166995
Intermediate Similarity 0.7131 NPC286222

Drug Structure

External Identifiers

TTD   DIB006578
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  329.97
ALogP  -2.8614
MLogP  1.57
XLogP  -0.022
HDA  6
HBD  0
Rotatable Bonds  9
TPSA  164.46
RO5 Violation  0