Drug Information

Drug ID:  NPD8337
Drug Name:  
Molecular Formula:  C42H67NO10
Canonical SMILES:  CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC
Standard InCHI:  InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
Standard InCHIKey:  RDECBWLKMPEKPM-PSCJHHPTSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8337

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 0.7557 NPC314629
Intermediate Similarity 0.7537 NPC316205
Intermediate Similarity 0.7537 NPC315387
Intermediate Similarity 0.746 NPC1111
Intermediate Similarity 0.746 NPC261750
Intermediate Similarity 0.7426 NPC139585
Intermediate Similarity 0.7394 NPC803
Intermediate Similarity 0.7323 NPC60432
Intermediate Similarity 0.7299 NPC316401
Intermediate Similarity 0.7231 NPC6531
Intermediate Similarity 0.7183 NPC302276
Intermediate Similarity 0.7183 NPC180770
Intermediate Similarity 0.7165 NPC470530
Intermediate Similarity 0.7165 NPC470527
Intermediate Similarity 0.7165 NPC470531
Intermediate Similarity 0.7165 NPC470529
Intermediate Similarity 0.7165 NPC470532
Intermediate Similarity 0.7165 NPC470533
Intermediate Similarity 0.7165 NPC470528
Intermediate Similarity 0.7154 NPC30196
Intermediate Similarity 0.7111 NPC313333
Intermediate Similarity 0.7111 NPC314451
Intermediate Similarity 0.7111 NPC313342
Intermediate Similarity 0.7111 NPC314512
Intermediate Similarity 0.709 NPC216866
Intermediate Similarity 0.7083 NPC162910
Intermediate Similarity 0.7059 NPC174367
Intermediate Similarity 0.7059 NPC47113
Intermediate Similarity 0.7023 NPC243981
Intermediate Similarity 0.7021 NPC75318
Intermediate Similarity 0.7015 NPC475182
Intermediate Similarity 0.7007 NPC314282
Intermediate Similarity 0.7 NPC477944
Remote Similarity 0.6992 NPC319570
Remote Similarity 0.6986 NPC298469
Remote Similarity 0.6986 NPC193579
Remote Similarity 0.6985 NPC177820
Remote Similarity 0.6985 NPC6615
Remote Similarity 0.6985 NPC7850
Remote Similarity 0.6985 NPC30188
Remote Similarity 0.6972 NPC145899
Remote Similarity 0.6953 NPC118225
Remote Similarity 0.6953 NPC246205
Remote Similarity 0.695 NPC477072
Remote Similarity 0.695 NPC76999
Remote Similarity 0.6947 NPC165439
Remote Similarity 0.6947 NPC116024
Remote Similarity 0.6917 NPC239293
Remote Similarity 0.6912 NPC318445
Remote Similarity 0.6912 NPC141196
Remote Similarity 0.6912 NPC316133
Remote Similarity 0.6912 NPC238005
Remote Similarity 0.6912 NPC1980
Remote Similarity 0.6899 NPC27551
Remote Similarity 0.6899 NPC114961
Remote Similarity 0.6897 NPC172365
Remote Similarity 0.6897 NPC82931
Remote Similarity 0.6897 NPC210729
Remote Similarity 0.6894 NPC31797
Remote Similarity 0.6889 NPC202051
Remote Similarity 0.6889 NPC204731
Remote Similarity 0.6884 NPC42399
Remote Similarity 0.6879 NPC119794
Remote Similarity 0.6879 NPC73829
Remote Similarity 0.6875 NPC243680
Remote Similarity 0.6875 NPC200788
Remote Similarity 0.6871 NPC141669
Remote Similarity 0.687 NPC73455
Remote Similarity 0.687 NPC260665
Remote Similarity 0.687 NPC200944
Remote Similarity 0.6861 NPC190846
Remote Similarity 0.6861 NPC318135
Remote Similarity 0.6861 NPC469841
Remote Similarity 0.6861 NPC469842
Remote Similarity 0.6861 NPC277191
Remote Similarity 0.6861 NPC248202
Remote Similarity 0.6857 NPC201359
Remote Similarity 0.685 NPC162033
Remote Similarity 0.6846 NPC470534
Remote Similarity 0.6838 NPC156789
Remote Similarity 0.6835 NPC311534
Remote Similarity 0.6835 NPC245094
Remote Similarity 0.6828 NPC265908
Remote Similarity 0.6824 NPC214821
Remote Similarity 0.6824 NPC298067
Remote Similarity 0.6818 NPC473882
Remote Similarity 0.6818 NPC74727
Remote Similarity 0.6818 NPC471398
Remote Similarity 0.6815 NPC241192
Remote Similarity 0.6812 NPC198714
Remote Similarity 0.6809 NPC475472
Remote Similarity 0.6803 NPC475152
Remote Similarity 0.6803 NPC475584
Remote Similarity 0.6803 NPC475394
Remote Similarity 0.68 NPC476611
Remote Similarity 0.6791 NPC475632
Remote Similarity 0.6791 NPC86020
Remote Similarity 0.6788 NPC160084
Remote Similarity 0.6783 NPC235772
Remote Similarity 0.6783 NPC280941
Remote Similarity 0.6774 NPC70733
Remote Similarity 0.6774 NPC56071
Remote Similarity 0.6772 NPC223741
Remote Similarity 0.6769 NPC129340
Remote Similarity 0.6765 NPC187950
Remote Similarity 0.6765 NPC42675
Remote Similarity 0.6765 NPC278163
Remote Similarity 0.6763 NPC298841
Remote Similarity 0.6757 NPC475892
Remote Similarity 0.6755 NPC36463
Remote Similarity 0.6755 NPC298005
Remote Similarity 0.6746 NPC227622
Remote Similarity 0.6744 NPC295389
Remote Similarity 0.6742 NPC320118
Remote Similarity 0.6742 NPC251309
Remote Similarity 0.6741 NPC161738
Remote Similarity 0.6741 NPC161065
Remote Similarity 0.6739 NPC473505
Remote Similarity 0.6739 NPC473474
Remote Similarity 0.6738 NPC173347
Remote Similarity 0.6736 NPC243902
Remote Similarity 0.6733 NPC244380
Remote Similarity 0.6733 NPC61717
Remote Similarity 0.6732 NPC265699
Remote Similarity 0.6732 NPC475527
Remote Similarity 0.6719 NPC95243
Remote Similarity 0.6719 NPC63023
Remote Similarity 0.6719 NPC210178
Remote Similarity 0.6718 NPC285410
Remote Similarity 0.6718 NPC263827
Remote Similarity 0.6718 NPC250481
Remote Similarity 0.6715 NPC475431
Remote Similarity 0.6694 NPC187159
Remote Similarity 0.6694 NPC476612
Remote Similarity 0.6694 NPC476613
Remote Similarity 0.6692 NPC470536
Remote Similarity 0.6692 NPC265655
Remote Similarity 0.6692 NPC477580
Remote Similarity 0.6692 NPC473578
Remote Similarity 0.6691 NPC265275
Remote Similarity 0.6691 NPC475187
Remote Similarity 0.6691 NPC93368
Remote Similarity 0.6691 NPC48886
Remote Similarity 0.6691 NPC308459
Remote Similarity 0.6691 NPC94881
Remote Similarity 0.6691 NPC470312
Remote Similarity 0.669 NPC90814
Remote Similarity 0.669 NPC189393
Remote Similarity 0.669 NPC472769
Remote Similarity 0.6688 NPC475599
Remote Similarity 0.6688 NPC100612
Remote Similarity 0.6688 NPC174336
Remote Similarity 0.6688 NPC113620
Remote Similarity 0.6688 NPC187497
Remote Similarity 0.6667 NPC472770
Remote Similarity 0.6667 NPC315783
Remote Similarity 0.6667 NPC475309
Remote Similarity 0.6667 NPC474265
Remote Similarity 0.6667 NPC233003
Remote Similarity 0.6667 NPC210420
Remote Similarity 0.6667 NPC476966
Remote Similarity 0.6644 NPC284625
Remote Similarity 0.6644 NPC287885
Remote Similarity 0.6644 NPC69176
Remote Similarity 0.6643 NPC32793
Remote Similarity 0.6643 NPC116075
Remote Similarity 0.6643 NPC329784
Remote Similarity 0.6643 NPC146456
Remote Similarity 0.6643 NPC240070
Remote Similarity 0.6643 NPC469749
Remote Similarity 0.6643 NPC316915
Remote Similarity 0.6643 NPC471357
Remote Similarity 0.6643 NPC117702
Remote Similarity 0.6643 NPC146857
Remote Similarity 0.6643 NPC469757
Remote Similarity 0.6643 NPC247190
Remote Similarity 0.6642 NPC476204
Remote Similarity 0.6642 NPC249553
Remote Similarity 0.6642 NPC194310
Remote Similarity 0.6642 NPC241310
Remote Similarity 0.6642 NPC170084
Remote Similarity 0.6642 NPC169727
Remote Similarity 0.6642 NPC258789
Remote Similarity 0.6642 NPC47567
Remote Similarity 0.6642 NPC131841
Remote Similarity 0.6642 NPC412
Remote Similarity 0.6642 NPC258815
Remote Similarity 0.6642 NPC182900
Remote Similarity 0.6641 NPC100955
Remote Similarity 0.6641 NPC475317
Remote Similarity 0.6641 NPC106760
Remote Similarity 0.6641 NPC101450
Remote Similarity 0.6641 NPC154856
Remote Similarity 0.6641 NPC228669
Remote Similarity 0.6641 NPC121566
Remote Similarity 0.6641 NPC164835
Remote Similarity 0.6641 NPC52241
Remote Similarity 0.662 NPC213634
Remote Similarity 0.662 NPC471170
Remote Similarity 0.6619 NPC296686

Drug Structure

External Identifiers

TTD   DNAP001278
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   183094
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  745.48
ALogP  -1.0883
MLogP  4.87
XLogP  4.223
HDA  11
HBD  0
Rotatable Bonds  19
TPSA  111.22
RO5 Violation  1