Drug Information

Drug ID:  NPD8330
Drug Name:  
Molecular Formula:  C42H64N2O12
Canonical SMILES:  CCCCCCCCOCCOC(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)OCCOCCCCCCCC)CC(=O)O)CC(=O)O
Standard InCHI:  InChI=1S/C42H64N2O12/c1-3-5-7-9-11-17-23-51-25-27-55-41(49)33-43(31-39(45)46)35-19-13-15-21-37(35)53-29-30-54-38-22-16-14-20-36(38)44(32-40(47)48)34-42(50)56-28-26-52-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-34H2,1-2H3,(H,45,46)(H,47,48)
Standard InCHIKey:  FTGBVHPWUIHWRH-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8330

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 0.7582 NPC476475
Intermediate Similarity 0.7564 NPC260601
Intermediate Similarity 0.75 NPC168750
Intermediate Similarity 0.7436 NPC476462
Intermediate Similarity 0.7297 NPC315632
Intermediate Similarity 0.7212 NPC315257
Intermediate Similarity 0.7126 NPC220560
Intermediate Similarity 0.7124 NPC473987
Intermediate Similarity 0.7097 NPC297584
Intermediate Similarity 0.7069 NPC290069
Intermediate Similarity 0.7065 NPC314948
Intermediate Similarity 0.7022 NPC469829
Intermediate Similarity 0.7018 NPC314861
Remote Similarity 0.6984 NPC473422
Remote Similarity 0.6973 NPC478049
Remote Similarity 0.6937 NPC189724
Remote Similarity 0.6937 NPC212850
Remote Similarity 0.6937 NPC83289
Remote Similarity 0.6923 NPC301163
Remote Similarity 0.6871 NPC247298
Remote Similarity 0.6829 NPC473769
Remote Similarity 0.6815 NPC208022
Remote Similarity 0.6805 NPC56635
Remote Similarity 0.6796 NPC315542
Remote Similarity 0.6789 NPC311357
Remote Similarity 0.6788 NPC245974
Remote Similarity 0.6778 NPC469831
Remote Similarity 0.6769 NPC471532
Remote Similarity 0.6758 NPC262725
Remote Similarity 0.6728 NPC314113
Remote Similarity 0.6722 NPC288305
Remote Similarity 0.6706 NPC112766
Remote Similarity 0.6686 NPC231862
Remote Similarity 0.6667 NPC254700
Remote Similarity 0.6667 NPC473460
Remote Similarity 0.6667 NPC264782
Remote Similarity 0.6667 NPC70172
Remote Similarity 0.6647 NPC57105
Remote Similarity 0.663 NPC469830
Remote Similarity 0.6604 NPC470392
Remote Similarity 0.659 NPC93653
Remote Similarity 0.6587 NPC132771
Remote Similarity 0.6585 NPC204546
Remote Similarity 0.6575 NPC95977
Remote Similarity 0.6573 NPC73280
Remote Similarity 0.6571 NPC24954
Remote Similarity 0.657 NPC70549
Remote Similarity 0.6566 NPC127996
Remote Similarity 0.6566 NPC473874
Remote Similarity 0.655 NPC471531
Remote Similarity 0.6538 NPC116096
Remote Similarity 0.6534 NPC127362
Remote Similarity 0.6522 NPC313886
Remote Similarity 0.652 NPC148124
Remote Similarity 0.6517 NPC471604
Remote Similarity 0.6517 NPC83241
Remote Similarity 0.6514 NPC472923
Remote Similarity 0.65 NPC313918
Remote Similarity 0.65 NPC274732
Remote Similarity 0.6497 NPC471561
Remote Similarity 0.6497 NPC186617
Remote Similarity 0.6494 NPC19023
Remote Similarity 0.6484 NPC85613
Remote Similarity 0.6473 NPC248903
Remote Similarity 0.6471 NPC99724
Remote Similarity 0.6471 NPC474059
Remote Similarity 0.6463 NPC47986
Remote Similarity 0.6461 NPC471568
Remote Similarity 0.6461 NPC473693
Remote Similarity 0.6461 NPC196091
Remote Similarity 0.6457 NPC315498
Remote Similarity 0.6457 NPC230942
Remote Similarity 0.6456 NPC172403
Remote Similarity 0.6455 NPC471825
Remote Similarity 0.6452 NPC232872
Remote Similarity 0.6448 NPC118776
Remote Similarity 0.6444 NPC164608
Remote Similarity 0.6444 NPC95412
Remote Similarity 0.6433 NPC250476
Remote Similarity 0.6429 NPC246140
Remote Similarity 0.6429 NPC313414
Remote Similarity 0.6429 NPC9373
Remote Similarity 0.6429 NPC287152
Remote Similarity 0.6429 NPC195787
Remote Similarity 0.6425 NPC471648
Remote Similarity 0.6425 NPC26928
Remote Similarity 0.642 NPC139506
Remote Similarity 0.642 NPC292143
Remote Similarity 0.6417 NPC110741
Remote Similarity 0.6416 NPC212699
Remote Similarity 0.6416 NPC207675
Remote Similarity 0.64 NPC320064
Remote Similarity 0.64 NPC306366
Remote Similarity 0.6398 NPC471953
Remote Similarity 0.6392 NPC214368
Remote Similarity 0.6392 NPC470586
Remote Similarity 0.6392 NPC218323
Remote Similarity 0.6384 NPC299582
Remote Similarity 0.6384 NPC204179
Remote Similarity 0.6374 NPC285941
Remote Similarity 0.6374 NPC315631
Remote Similarity 0.6374 NPC127082
Remote Similarity 0.6369 NPC329717
Remote Similarity 0.6368 NPC78284
Remote Similarity 0.6364 NPC329640
Remote Similarity 0.6364 NPC263835
Remote Similarity 0.6364 NPC21425
Remote Similarity 0.6364 NPC289776
Remote Similarity 0.6364 NPC191863
Remote Similarity 0.6364 NPC133470
Remote Similarity 0.6364 NPC330683
Remote Similarity 0.6364 NPC329567
Remote Similarity 0.6354 NPC161804
Remote Similarity 0.6343 NPC247639
Remote Similarity 0.6343 NPC25084
Remote Similarity 0.6339 NPC474815
Remote Similarity 0.6337 NPC316297
Remote Similarity 0.6337 NPC66191
Remote Similarity 0.6337 NPC314817
Remote Similarity 0.6333 NPC85482
Remote Similarity 0.6329 NPC124776
Remote Similarity 0.6329 NPC141739
Remote Similarity 0.6329 NPC320242
Remote Similarity 0.6329 NPC136112
Remote Similarity 0.6328 NPC118511
Remote Similarity 0.6327 NPC207971
Remote Similarity 0.6319 NPC473432
Remote Similarity 0.631 NPC276674
Remote Similarity 0.631 NPC33902
Remote Similarity 0.6306 NPC255253
Remote Similarity 0.6305 NPC234772
Remote Similarity 0.6304 NPC287588
Remote Similarity 0.6304 NPC32064
Remote Similarity 0.6304 NPC5167
Remote Similarity 0.6303 NPC318591
Remote Similarity 0.6303 NPC231163
Remote Similarity 0.6296 NPC174122
Remote Similarity 0.6296 NPC64140
Remote Similarity 0.6294 NPC268077
Remote Similarity 0.6293 NPC222046
Remote Similarity 0.629 NPC320394
Remote Similarity 0.6287 NPC474915
Remote Similarity 0.6287 NPC213206
Remote Similarity 0.6287 NPC328750
Remote Similarity 0.6287 NPC188163
Remote Similarity 0.6286 NPC287757
Remote Similarity 0.6286 NPC319320
Remote Similarity 0.6284 NPC255721
Remote Similarity 0.6283 NPC475190
Remote Similarity 0.6281 NPC308392
Remote Similarity 0.628 NPC138365
Remote Similarity 0.6278 NPC240841
Remote Similarity 0.6278 NPC317272
Remote Similarity 0.6278 NPC256012
Remote Similarity 0.6278 NPC42549
Remote Similarity 0.6278 NPC250846
Remote Similarity 0.6278 NPC268503
Remote Similarity 0.6275 NPC323948
Remote Similarity 0.6273 NPC231382
Remote Similarity 0.6272 NPC136951
Remote Similarity 0.6272 NPC161155
Remote Similarity 0.6272 NPC97004
Remote Similarity 0.6271 NPC177404
Remote Similarity 0.6271 NPC199737
Remote Similarity 0.627 NPC190461
Remote Similarity 0.6269 NPC472191
Remote Similarity 0.6263 NPC475411
Remote Similarity 0.6263 NPC473378
Remote Similarity 0.6263 NPC473407
Remote Similarity 0.6262 NPC274268
Remote Similarity 0.6258 NPC321133
Remote Similarity 0.6258 NPC266425
Remote Similarity 0.6257 NPC473502
Remote Similarity 0.6257 NPC20249
Remote Similarity 0.6244 NPC475774
Remote Similarity 0.6244 NPC197141
Remote Similarity 0.6243 NPC320088
Remote Similarity 0.6243 NPC234069
Remote Similarity 0.6243 NPC477186
Remote Similarity 0.6242 NPC471315
Remote Similarity 0.6242 NPC226914
Remote Similarity 0.6242 NPC471314
Remote Similarity 0.6237 NPC220961
Remote Similarity 0.6237 NPC314659
Remote Similarity 0.6235 NPC185838
Remote Similarity 0.6235 NPC313466
Remote Similarity 0.6235 NPC97282
Remote Similarity 0.6229 NPC305700
Remote Similarity 0.6229 NPC187028
Remote Similarity 0.6229 NPC10221
Remote Similarity 0.6229 NPC197741
Remote Similarity 0.6229 NPC140915
Remote Similarity 0.6229 NPC18249
Remote Similarity 0.6228 NPC314682
Remote Similarity 0.6223 NPC276120
Remote Similarity 0.6222 NPC33507
Remote Similarity 0.6221 NPC246587
Remote Similarity 0.6221 NPC24233
Remote Similarity 0.6221 NPC476571
Remote Similarity 0.6221 NPC428

Drug Structure

External Identifiers

TTD   DNCL001897
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9810955
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  788.45
ALogP  -5.3196
MLogP  4.54
XLogP  8.734
HDA  12
HBD  2
Rotatable Bonds  41
TPSA  170.6
RO5 Violation  3