Drug Information

Drug ID:  NPD7748
Drug Name:  Acetoxolone
Molecular Formula:  C32H48O5
Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C
Standard InCHI:  InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
Standard InCHIKey:  FTQDJVZNPJRVPG-XWEVEMRCSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7748

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 1.0 NPC74751
High Similarity 0.9667 NPC26413
High Similarity 0.9659 NPC295643
High Similarity 0.9659 NPC214756
High Similarity 0.9659 NPC272075
High Similarity 0.9655 NPC113989
High Similarity 0.9655 NPC120840
High Similarity 0.956 NPC471966
High Similarity 0.9545 NPC77099
High Similarity 0.9545 NPC4036
High Similarity 0.9545 NPC145067
High Similarity 0.9545 NPC285184
High Similarity 0.9545 NPC233455
High Similarity 0.9545 NPC470590
High Similarity 0.9545 NPC60755
High Similarity 0.9545 NPC65120
High Similarity 0.9545 NPC158030
High Similarity 0.954 NPC30522
High Similarity 0.9438 NPC86368
High Similarity 0.9432 NPC474728
High Similarity 0.9341 NPC98874
High Similarity 0.9333 NPC296164
High Similarity 0.9333 NPC23621
High Similarity 0.9333 NPC184006
High Similarity 0.9333 NPC78580
High Similarity 0.931 NPC162107
High Similarity 0.931 NPC46912
High Similarity 0.9231 NPC474727
High Similarity 0.9231 NPC139570
High Similarity 0.9231 NPC195715
High Similarity 0.9231 NPC148523
High Similarity 0.9231 NPC23241
High Similarity 0.9213 NPC291028
High Similarity 0.9205 NPC246708
High Similarity 0.9205 NPC182797
High Similarity 0.9205 NPC40552
High Similarity 0.9205 NPC52169
High Similarity 0.9195 NPC10005
High Similarity 0.9195 NPC91525
High Similarity 0.9195 NPC329943
High Similarity 0.9195 NPC9892
High Similarity 0.9149 NPC93744
High Similarity 0.9149 NPC476888
High Similarity 0.913 NPC230151
High Similarity 0.913 NPC327179
High Similarity 0.9111 NPC105189
High Similarity 0.9111 NPC474525
High Similarity 0.9101 NPC61543
High Similarity 0.9101 NPC59263
High Similarity 0.9101 NPC270768
High Similarity 0.9101 NPC143232
High Similarity 0.9101 NPC64872
High Similarity 0.9101 NPC198664
High Similarity 0.9101 NPC127689
High Similarity 0.9101 NPC234346
High Similarity 0.9101 NPC263393
High Similarity 0.9101 NPC225585
High Similarity 0.9101 NPC274330
High Similarity 0.9101 NPC475049
High Similarity 0.9101 NPC470588
High Similarity 0.9101 NPC290972
High Similarity 0.9101 NPC25906
High Similarity 0.9101 NPC130520
High Similarity 0.9101 NPC121798
High Similarity 0.9101 NPC293048
High Similarity 0.9091 NPC98442
High Similarity 0.9091 NPC171203
High Similarity 0.9091 NPC307426
High Similarity 0.9091 NPC130577
High Similarity 0.9091 NPC88716
High Similarity 0.9091 NPC293564
High Similarity 0.9091 NPC142415
High Similarity 0.9091 NPC102683
High Similarity 0.9091 NPC68160
High Similarity 0.9091 NPC51700
High Similarity 0.9091 NPC18064
High Similarity 0.9091 NPC242468
High Similarity 0.9053 NPC476890
High Similarity 0.9053 NPC40918
High Similarity 0.9032 NPC476878
High Similarity 0.9032 NPC476879
High Similarity 0.9032 NPC158347
High Similarity 0.9032 NPC473456
High Similarity 0.9011 NPC169343
High Similarity 0.9011 NPC63118
High Similarity 0.9011 NPC74855
High Similarity 0.9011 NPC136313
High Similarity 0.9011 NPC307335
High Similarity 0.9011 NPC474436
High Similarity 0.9011 NPC49776
High Similarity 0.9 NPC210037
High Similarity 0.9 NPC111110
High Similarity 0.9 NPC470589
High Similarity 0.9 NPC290614
High Similarity 0.9 NPC273621
High Similarity 0.9 NPC7260
High Similarity 0.9 NPC227467
High Similarity 0.9 NPC193750
High Similarity 0.9 NPC18872
High Similarity 0.9 NPC120968
High Similarity 0.9 NPC477872
High Similarity 0.9 NPC130278
High Similarity 0.9 NPC126369
High Similarity 0.9 NPC46441
High Similarity 0.8989 NPC224145
High Similarity 0.8989 NPC474512
High Similarity 0.8989 NPC181225
High Similarity 0.8989 NPC473242
High Similarity 0.8989 NPC290690
High Similarity 0.8989 NPC470629
High Similarity 0.8989 NPC17733
High Similarity 0.8977 NPC325594
High Similarity 0.8977 NPC72638
High Similarity 0.8966 NPC96095
High Similarity 0.8958 NPC476889
High Similarity 0.8936 NPC260149
High Similarity 0.8936 NPC58942
High Similarity 0.8913 NPC91010
High Similarity 0.8913 NPC474529
High Similarity 0.8901 NPC84319
High Similarity 0.8901 NPC306541
High Similarity 0.8901 NPC235884
High Similarity 0.8901 NPC324341
High Similarity 0.8901 NPC155120
High Similarity 0.8901 NPC966
High Similarity 0.8901 NPC288833
High Similarity 0.8901 NPC471588
High Similarity 0.8901 NPC472149
High Similarity 0.8901 NPC6255
High Similarity 0.8901 NPC228784
High Similarity 0.8901 NPC282616
High Similarity 0.8901 NPC71074
High Similarity 0.8901 NPC187722
High Similarity 0.8901 NPC38754
High Similarity 0.8901 NPC25299
High Similarity 0.8901 NPC300351
High Similarity 0.8901 NPC52021
High Similarity 0.8889 NPC161751
High Similarity 0.8889 NPC474700
High Similarity 0.8889 NPC474972
High Similarity 0.8889 NPC95246
High Similarity 0.8864 NPC191965
High Similarity 0.8864 NPC133954
High Similarity 0.8851 NPC200752
High Similarity 0.883 NPC89225
High Similarity 0.8804 NPC118519
High Similarity 0.8804 NPC229281
High Similarity 0.8804 NPC298554
High Similarity 0.8804 NPC275809
High Similarity 0.8804 NPC202728
High Similarity 0.8804 NPC118490
High Similarity 0.8804 NPC158059
High Similarity 0.8791 NPC172361
High Similarity 0.8791 NPC49320
High Similarity 0.8791 NPC198818
High Similarity 0.8791 NPC471896
High Similarity 0.8791 NPC86372
High Similarity 0.8778 NPC474845
High Similarity 0.8764 NPC213412
High Similarity 0.8764 NPC475862
High Similarity 0.8764 NPC73038
High Similarity 0.8764 NPC84121
High Similarity 0.8764 NPC74363
High Similarity 0.8764 NPC137306
High Similarity 0.875 NPC54909
High Similarity 0.875 NPC312660
High Similarity 0.875 NPC233012
High Similarity 0.8737 NPC478056
High Similarity 0.8737 NPC164349
High Similarity 0.8736 NPC286786
High Similarity 0.8736 NPC163236
High Similarity 0.8723 NPC472806
High Similarity 0.8723 NPC167193
High Similarity 0.8723 NPC157113
High Similarity 0.8723 NPC62516
High Similarity 0.871 NPC209868
High Similarity 0.871 NPC145667
High Similarity 0.871 NPC32407
High Similarity 0.871 NPC231063
High Similarity 0.871 NPC191412
High Similarity 0.871 NPC114159
High Similarity 0.871 NPC159365
High Similarity 0.871 NPC299996
High Similarity 0.871 NPC263548
High Similarity 0.871 NPC6818
High Similarity 0.871 NPC159410
High Similarity 0.871 NPC88116
High Similarity 0.871 NPC282395
High Similarity 0.871 NPC474963
High Similarity 0.871 NPC20235
High Similarity 0.871 NPC222047
High Similarity 0.87 NPC310546
High Similarity 0.8696 NPC475708
High Similarity 0.8681 NPC281524
High Similarity 0.8681 NPC474686
High Similarity 0.8667 NPC71507
High Similarity 0.8667 NPC73064
High Similarity 0.8667 NPC158141
High Similarity 0.8667 NPC173089
High Similarity 0.8646 NPC473576

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  512.35
ALogP  2.0622
MLogP  4.43
XLogP  7.485
HDA  5
HBD  1
Rotatable Bonds  12
TPSA  80.67
RO5 Violation  1