Drug Information

Drug ID:  NPD8033
Drug Name:  
Molecular Formula:  C36H56O14
Canonical SMILES:  CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
Standard InCHI:  InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32?,33+,34+,35-,36+/m1/s1
Standard InCHIKey:  CKNOLMVLQUPVMU-RIVHUZBLSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8033

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 NPC475219
High Similarity 1.0 NPC231518
High Similarity 0.9911 NPC193893
High Similarity 0.9821 NPC40749
High Similarity 0.982 NPC469756
High Similarity 0.982 NPC55532
High Similarity 0.982 NPC32177
High Similarity 0.982 NPC236973
High Similarity 0.982 NPC44899
High Similarity 0.982 NPC30483
High Similarity 0.982 NPC470897
High Similarity 0.982 NPC5883
High Similarity 0.982 NPC292467
High Similarity 0.982 NPC29639
High Similarity 0.982 NPC304260
High Similarity 0.9732 NPC72260
High Similarity 0.9732 NPC475629
High Similarity 0.9732 NPC475556
High Similarity 0.9732 NPC107607
High Similarity 0.9646 NPC314535
High Similarity 0.9646 NPC173555
High Similarity 0.9646 NPC475590
High Similarity 0.9646 NPC475419
High Similarity 0.9646 NPC120390
High Similarity 0.9646 NPC474908
High Similarity 0.9643 NPC329905
High Similarity 0.9643 NPC81222
High Similarity 0.9643 NPC291820
High Similarity 0.964 NPC93883
High Similarity 0.9561 NPC74259
High Similarity 0.9561 NPC264336
High Similarity 0.9561 NPC474423
High Similarity 0.9558 NPC474466
High Similarity 0.9558 NPC475136
High Similarity 0.9554 NPC218093
High Similarity 0.955 NPC193382
High Similarity 0.955 NPC5311
High Similarity 0.955 NPC99620
High Similarity 0.955 NPC199428
High Similarity 0.955 NPC310341
High Similarity 0.9478 NPC208193
High Similarity 0.9478 NPC117445
High Similarity 0.9478 NPC308262
High Similarity 0.9464 NPC34390
High Similarity 0.9464 NPC27507
High Similarity 0.9464 NPC142066
High Similarity 0.9464 NPC471353
High Similarity 0.9464 NPC99728
High Similarity 0.9464 NPC309034
High Similarity 0.9464 NPC50305
High Similarity 0.9464 NPC157376
High Similarity 0.9464 NPC87250
High Similarity 0.9464 NPC471354
High Similarity 0.9464 NPC244402
High Similarity 0.9464 NPC473852
High Similarity 0.9464 NPC84987
High Similarity 0.9464 NPC243196
High Similarity 0.9464 NPC203862
High Similarity 0.9464 NPC471351
High Similarity 0.9464 NPC474418
High Similarity 0.9464 NPC471355
High Similarity 0.9464 NPC158344
High Similarity 0.9464 NPC77319
High Similarity 0.9464 NPC196429
High Similarity 0.9464 NPC152615
High Similarity 0.9459 NPC84949
High Similarity 0.9459 NPC471633
High Similarity 0.9459 NPC69576
High Similarity 0.9459 NPC31354
High Similarity 0.9391 NPC115349
High Similarity 0.9381 NPC83287
High Similarity 0.9292 NPC290693
High Similarity 0.9237 NPC329784
High Similarity 0.9237 NPC240070
High Similarity 0.9083 NPC188234
High Similarity 0.9083 NPC232785
High Similarity 0.9083 NPC276838
High Similarity 0.9083 NPC140092
High Similarity 0.9083 NPC329986
High Similarity 0.9083 NPC125077
High Similarity 0.9052 NPC135369
High Similarity 0.9018 NPC114188
High Similarity 0.9016 NPC142756
High Similarity 0.9016 NPC225385
High Similarity 0.9016 NPC298783
High Similarity 0.9016 NPC157817
High Similarity 0.9016 NPC104585
High Similarity 0.8983 NPC27363
High Similarity 0.8966 NPC268326
High Similarity 0.8966 NPC153085
High Similarity 0.8919 NPC38217
High Similarity 0.8919 NPC472988
High Similarity 0.8889 NPC470312
High Similarity 0.8879 NPC475403
High Similarity 0.8879 NPC160888
High Similarity 0.887 NPC207637
High Similarity 0.8862 NPC32793
High Similarity 0.8862 NPC247190
High Similarity 0.8862 NPC116075
High Similarity 0.8862 NPC469749
High Similarity 0.8862 NPC476221
High Similarity 0.8862 NPC477709
High Similarity 0.8862 NPC146857
High Similarity 0.886 NPC144068
High Similarity 0.8852 NPC253456
High Similarity 0.8852 NPC159338
High Similarity 0.8852 NPC16569
High Similarity 0.885 NPC473021
High Similarity 0.885 NPC472987
High Similarity 0.8839 NPC43976
High Similarity 0.8839 NPC296761
High Similarity 0.8839 NPC154085
High Similarity 0.8839 NPC125361
High Similarity 0.8839 NPC475030
High Similarity 0.8839 NPC51925
High Similarity 0.8833 NPC250556
High Similarity 0.8833 NPC469750
High Similarity 0.8829 NPC234160
High Similarity 0.8803 NPC476085
High Similarity 0.8803 NPC229962
High Similarity 0.8803 NPC195560
High Similarity 0.8803 NPC473633
High Similarity 0.8793 NPC20979
High Similarity 0.8793 NPC476690
High Similarity 0.8793 NPC100048
High Similarity 0.879 NPC329636
High Similarity 0.878 NPC19124
High Similarity 0.878 NPC93416
High Similarity 0.878 NPC42670
High Similarity 0.877 NPC91
High Similarity 0.876 NPC471357
High Similarity 0.876 NPC471356
High Similarity 0.876 NPC146456
High Similarity 0.876 NPC469757
High Similarity 0.876 NPC117702
High Similarity 0.876 NPC179412
High Similarity 0.875 NPC295980
High Similarity 0.8739 NPC119855
High Similarity 0.8739 NPC220217
High Similarity 0.8739 NPC43842
High Similarity 0.8739 NPC473199
High Similarity 0.8739 NPC471082
High Similarity 0.8729 NPC233391
High Similarity 0.8729 NPC207243
High Similarity 0.8729 NPC50689
High Similarity 0.8729 NPC198325
High Similarity 0.872 NPC194716
High Similarity 0.8718 NPC472080
High Similarity 0.8718 NPC10366
High Similarity 0.8707 NPC146652
High Similarity 0.8699 NPC173347
High Similarity 0.8689 NPC311534
High Similarity 0.8684 NPC13190
High Similarity 0.8684 NPC65167
High Similarity 0.8678 NPC179261
High Similarity 0.8673 NPC472901
High Similarity 0.8673 NPC157530
High Similarity 0.8673 NPC250089
High Similarity 0.8673 NPC14630
High Similarity 0.8667 NPC202261
High Similarity 0.8667 NPC219804
High Similarity 0.8667 NPC106589
High Similarity 0.8667 NPC295133
High Similarity 0.8667 NPC257207
High Similarity 0.8661 NPC231340
High Similarity 0.8661 NPC473469
High Similarity 0.8651 NPC329675
High Similarity 0.8651 NPC59288
High Similarity 0.8644 NPC470914
High Similarity 0.8618 NPC6108
High Similarity 0.8618 NPC251866
High Similarity 0.8618 NPC471359
High Similarity 0.8618 NPC180079
High Similarity 0.8618 NPC471358
High Similarity 0.8618 NPC469754
High Similarity 0.8618 NPC471361
High Similarity 0.8618 NPC197707
High Similarity 0.8618 NPC471352
High Similarity 0.8618 NPC469751
High Similarity 0.8618 NPC219085
High Similarity 0.8618 NPC70542
High Similarity 0.8618 NPC469752
High Similarity 0.8618 NPC17896
High Similarity 0.8618 NPC9499
High Similarity 0.8618 NPC284406
High Similarity 0.8618 NPC86159
High Similarity 0.8618 NPC469755
High Similarity 0.8618 NPC89514
High Similarity 0.8618 NPC469753
High Similarity 0.8618 NPC471360
High Similarity 0.8618 NPC10823
High Similarity 0.8609 NPC112274
High Similarity 0.8609 NPC19888
High Similarity 0.8584 NPC7213
High Similarity 0.8584 NPC472897
High Similarity 0.8584 NPC472896
High Similarity 0.8571 NPC472900
High Similarity 0.8571 NPC242748
High Similarity 0.8571 NPC472899
High Similarity 0.8571 NPC475358

Drug Structure

External Identifiers

TTD   DNAP001629
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   56840973
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  712.37
ALogP  -3.3841
MLogP  3.88
XLogP  0.803
HDA  14
HBD  7
Rotatable Bonds  18
TPSA  214.06
RO5 Violation  2