Drug Information

Drug ID:  NPD7266
Drug Name:  acteoside
Molecular Formula:  C29H36O15
Canonical SMILES:  OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Standard InCHI:  InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Standard InCHIKey:  FBSKJMQYURKNSU-ZLSOWSIRSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7266

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 NPC197316
High Similarity 1.0 NPC472350
High Similarity 1.0 NPC64141
High Similarity 1.0 NPC81515
High Similarity 1.0 NPC89105
High Similarity 1.0 NPC476383
High Similarity 1.0 NPC68092
High Similarity 0.9924 NPC260425
High Similarity 0.985 NPC476385
High Similarity 0.985 NPC476377
High Similarity 0.985 NPC47471
High Similarity 0.985 NPC134405
High Similarity 0.9848 NPC205195
High Similarity 0.9776 NPC265648
High Similarity 0.9776 NPC222433
High Similarity 0.9774 NPC475530
High Similarity 0.9774 NPC473799
High Similarity 0.9773 NPC78363
High Similarity 0.9704 NPC96795
High Similarity 0.9704 NPC264632
High Similarity 0.9704 NPC175214
High Similarity 0.9704 NPC298257
High Similarity 0.9704 NPC476380
High Similarity 0.9704 NPC476381
High Similarity 0.9704 NPC269141
High Similarity 0.9704 NPC476384
High Similarity 0.9704 NPC119537
High Similarity 0.9704 NPC476397
High Similarity 0.9704 NPC476375
High Similarity 0.9704 NPC476378
High Similarity 0.9704 NPC247032
High Similarity 0.9704 NPC112
High Similarity 0.9704 NPC205864
High Similarity 0.9704 NPC76406
High Similarity 0.9695 NPC287597
High Similarity 0.9695 NPC886
High Similarity 0.9695 NPC34293
High Similarity 0.9632 NPC196063
High Similarity 0.9632 NPC296954
High Similarity 0.9632 NPC64195
High Similarity 0.9632 NPC300894
High Similarity 0.9632 NPC141455
High Similarity 0.9624 NPC476376
High Similarity 0.9562 NPC34927
High Similarity 0.9562 NPC476382
High Similarity 0.9562 NPC252292
High Similarity 0.9562 NPC34587
High Similarity 0.9562 NPC100998
High Similarity 0.9559 NPC105005
High Similarity 0.9552 NPC171134
High Similarity 0.9552 NPC321638
High Similarity 0.9552 NPC328273
High Similarity 0.9552 NPC321184
High Similarity 0.9542 NPC473285
High Similarity 0.9493 NPC229505
High Similarity 0.9474 NPC476870
High Similarity 0.9466 NPC46137
High Similarity 0.9466 NPC235294
High Similarity 0.9424 NPC232992
High Similarity 0.9343 NPC140502
High Similarity 0.9318 NPC225384
High Similarity 0.9318 NPC246869
High Similarity 0.9318 NPC138777
High Similarity 0.9313 NPC477294
High Similarity 0.9313 NPC477293
High Similarity 0.9313 NPC229784
High Similarity 0.9291 NPC471062
High Similarity 0.9291 NPC94871
High Similarity 0.9291 NPC306890
High Similarity 0.9291 NPC470933
High Similarity 0.9291 NPC259347
High Similarity 0.9291 NPC473427
High Similarity 0.9291 NPC476398
High Similarity 0.9291 NPC476386
High Similarity 0.9275 NPC40305
High Similarity 0.9254 NPC471883
High Similarity 0.9248 NPC254275
High Similarity 0.9237 NPC232880
High Similarity 0.9225 NPC257970
High Similarity 0.9225 NPC470934
High Similarity 0.9225 NPC188393
High Similarity 0.9225 NPC470927
High Similarity 0.9214 NPC476865
High Similarity 0.9209 NPC476867
High Similarity 0.9185 NPC263829
High Similarity 0.9179 NPC254398
High Similarity 0.9173 NPC219677
High Similarity 0.9167 NPC184092
High Similarity 0.916 NPC288416
High Similarity 0.916 NPC476873
High Similarity 0.9143 NPC476864
High Similarity 0.9143 NPC476866
High Similarity 0.9143 NPC476868
High Similarity 0.9143 NPC476869
High Similarity 0.9137 NPC478239
High Similarity 0.913 NPC186406
High Similarity 0.9104 NPC473924
High Similarity 0.9097 NPC106818
High Similarity 0.9084 NPC471157
High Similarity 0.9071 NPC110063
High Similarity 0.9065 NPC157816
High Similarity 0.9065 NPC296643
High Similarity 0.9034 NPC87403
High Similarity 0.903 NPC478255
High Similarity 0.9021 NPC106138
High Similarity 0.9015 NPC106677
High Similarity 0.9015 NPC264900
High Similarity 0.9015 NPC108659
High Similarity 0.9015 NPC231607
High Similarity 0.9015 NPC79715
High Similarity 0.9008 NPC126991
High Similarity 0.9008 NPC83218
High Similarity 0.9007 NPC216819
High Similarity 0.9007 NPC262182
High Similarity 0.9007 NPC287615
High Similarity 0.9007 NPC83743
High Similarity 0.8978 NPC157554
High Similarity 0.8966 NPC478268
High Similarity 0.8951 NPC199311
High Similarity 0.8951 NPC192763
High Similarity 0.8951 NPC3460
High Similarity 0.8951 NPC215095
High Similarity 0.8951 NPC261122
High Similarity 0.8951 NPC300262
High Similarity 0.8951 NPC28776
High Similarity 0.8951 NPC201148
High Similarity 0.8951 NPC23677
High Similarity 0.8951 NPC210611
High Similarity 0.8951 NPC80732
High Similarity 0.8951 NPC473138
High Similarity 0.8951 NPC28651
High Similarity 0.8947 NPC225307
High Similarity 0.8944 NPC199928
High Similarity 0.8939 NPC94179
High Similarity 0.8936 NPC292443
High Similarity 0.8936 NPC232228
High Similarity 0.8921 NPC202700
High Similarity 0.8905 NPC123988
High Similarity 0.8904 NPC471874
High Similarity 0.8889 NPC478242
High Similarity 0.8849 NPC220942
High Similarity 0.8849 NPC226005
High Similarity 0.8849 NPC100389
High Similarity 0.8841 NPC52277
High Similarity 0.8841 NPC177035
High Similarity 0.8841 NPC199459
High Similarity 0.8841 NPC470572
High Similarity 0.8832 NPC35731
High Similarity 0.8832 NPC135127
High Similarity 0.8828 NPC476871
High Similarity 0.8806 NPC148982
High Similarity 0.8786 NPC106944
High Similarity 0.8779 NPC52097
High Similarity 0.8777 NPC302583
High Similarity 0.8777 NPC470413
High Similarity 0.8777 NPC138738
High Similarity 0.8777 NPC126206
High Similarity 0.8777 NPC310252
High Similarity 0.8777 NPC84789
High Similarity 0.8777 NPC100558
High Similarity 0.8767 NPC143480
High Similarity 0.8767 NPC7145
High Similarity 0.8767 NPC85192
High Similarity 0.8767 NPC125823
High Similarity 0.8759 NPC28637
High Similarity 0.8759 NPC283839
High Similarity 0.8759 NPC90896
High Similarity 0.8732 NPC113680
High Similarity 0.8732 NPC278961
High Similarity 0.8732 NPC204644
High Similarity 0.8731 NPC35288
High Similarity 0.8731 NPC156692
High Similarity 0.8731 NPC471882
High Similarity 0.8731 NPC173150
High Similarity 0.8731 NPC45224
High Similarity 0.8731 NPC471881
High Similarity 0.8725 NPC11411
High Similarity 0.8707 NPC169404
High Similarity 0.8707 NPC176186
High Similarity 0.8707 NPC53587
High Similarity 0.8707 NPC472612
High Similarity 0.8707 NPC289967
High Similarity 0.8707 NPC472611
High Similarity 0.8705 NPC471664
High Similarity 0.8705 NPC471665
High Similarity 0.8705 NPC186418
High Similarity 0.8705 NPC471872
High Similarity 0.8705 NPC37468
High Similarity 0.8705 NPC154485
High Similarity 0.8702 NPC147654
High Similarity 0.8702 NPC266045
High Similarity 0.8702 NPC11724
High Similarity 0.8699 NPC69367
High Similarity 0.869 NPC478237
High Similarity 0.8671 NPC297342
High Similarity 0.8662 NPC473873
High Similarity 0.8662 NPC473792
High Similarity 0.8658 NPC131532
High Similarity 0.8657 NPC252114
High Similarity 0.8657 NPC61181

Drug Structure

External Identifiers

TTD   DIB000106
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  624.21
ALogP  -4.2978
MLogP  3
XLogP  -0.202
HDA  11
HBD  9
Rotatable Bonds  21
TPSA  245.29
RO5 Violation  3