NPASS drugs

Drug Information

Drug ID:	NPD8341
Drug Name:
Molecular Formula:	C42H69NO15
Canonical SMILES:	O=CC[C@H]1C[C@@H](C)[C@@H](O)/C=CC=C/C[C@H](OC(=O)C[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)N(C)C)O[C@H]1O[C@@H](C)[C@H]([C@@](C1)(C)O)OC(=O)CC(C)C)OC)OC(=O)C)C
Standard InCHI:	InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12-,16-14-/t24-,25-,26+,27+,29+,30+,31-,34-,35+,36+,37-,38-,39-,40-,41-,42+/m1/s1
Standard InCHIKey:	XJSFLOJWULLJQS-FMUBBIFSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8341

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.

Range	Similarity Score Range
0-0.1	83
0.1-0.2	452
0.2-0.3	2203
0.3-0.4	7535
0.4-0.5	12883
0.5-0.6	6086
0.6-0.7	1574
0.7-0.8	52
0.8-0.85	9
0.85-0.9	4
0.9-0.95	4
0.95-1	5

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	NPC314512
High Similarity	1.0	NPC314451
High Similarity	1.0	NPC313342
High Similarity	1.0	NPC313333
High Similarity	0.9658	NPC314282
High Similarity	0.9076	NPC314629
High Similarity	0.9024	NPC316401
High Similarity	0.9016	NPC315387
High Similarity	0.9016	NPC316205
High Similarity	0.8729	NPC6531
High Similarity	0.8644	NPC30196
High Similarity	0.8607	NPC316133
High Similarity	0.8607	NPC318445
Intermediate Similarity	0.843	NPC67917
Intermediate Similarity	0.843	NPC477515
Intermediate Similarity	0.843	NPC313802
Intermediate Similarity	0.843	NPC314268
Intermediate Similarity	0.839	NPC261750
Intermediate Similarity	0.839	NPC1111
Intermediate Similarity	0.8235	NPC60432
Intermediate Similarity	0.816	NPC315783
Intermediate Similarity	0.8087	NPC227622
Intermediate Similarity	0.7667	NPC137453
Intermediate Similarity	0.7556	NPC99864
Intermediate Similarity	0.75	NPC469869
Intermediate Similarity	0.7481	NPC120420
Intermediate Similarity	0.7458	NPC469871
Intermediate Similarity	0.7458	NPC469870
Intermediate Similarity	0.7442	NPC475383
Intermediate Similarity	0.7442	NPC156379
Intermediate Similarity	0.7402	NPC475642
Intermediate Similarity	0.7398	NPC313668
Intermediate Similarity	0.7398	NPC315836
Intermediate Similarity	0.7328	NPC472198
Intermediate Similarity	0.7308	NPC183353
Intermediate Similarity	0.7308	NPC470829
Intermediate Similarity	0.7308	NPC469812
Intermediate Similarity	0.7308	NPC473228
Intermediate Similarity	0.7308	NPC170880
Intermediate Similarity	0.7304	NPC472197
Intermediate Similarity	0.7304	NPC472199
Intermediate Similarity	0.7287	NPC241050
Intermediate Similarity	0.7227	NPC308567
Intermediate Similarity	0.7227	NPC83895
Intermediate Similarity	0.7227	NPC187761
Intermediate Similarity	0.7227	NPC261377
Intermediate Similarity	0.7227	NPC255592
Intermediate Similarity	0.7217	NPC313670
Intermediate Similarity	0.7203	NPC165332
Intermediate Similarity	0.7203	NPC195645
Intermediate Similarity	0.7203	NPC180722
Intermediate Similarity	0.7153	NPC314361
Intermediate Similarity	0.7143	NPC29501
Intermediate Similarity	0.7143	NPC40812
Intermediate Similarity	0.7111	NPC329919
Intermediate Similarity	0.7111	NPC477793
Intermediate Similarity	0.7101	NPC78189
Intermediate Similarity	0.7099	NPC314482
Intermediate Similarity	0.7094	NPC478036
Intermediate Similarity	0.7094	NPC478037
Intermediate Similarity	0.7077	NPC13710
Intermediate Similarity	0.7045	NPC23963
Intermediate Similarity	0.704	NPC473807
Intermediate Similarity	0.704	NPC193765
Intermediate Similarity	0.7034	NPC5418
Intermediate Similarity	0.7016	NPC476738
Intermediate Similarity	0.7016	NPC478038
Intermediate Similarity	0.7016	NPC476740
Intermediate Similarity	0.7016	NPC201128
Intermediate Similarity	0.7015	NPC469494
Intermediate Similarity	0.7008	NPC21713
Intermediate Similarity	0.7008	NPC475608
Intermediate Similarity	0.7	NPC145899
Intermediate Similarity	0.7	NPC472430
Remote Similarity	0.6992	NPC309398
Remote Similarity	0.6957	NPC477959
Remote Similarity	0.6957	NPC86005
Remote Similarity	0.6953	NPC174836
Remote Similarity	0.6949	NPC320089
Remote Similarity	0.6947	NPC475309
Remote Similarity	0.6929	NPC75318
Remote Similarity	0.6929	NPC472428
Remote Similarity	0.6911	NPC477198
Remote Similarity	0.6911	NPC313569
Remote Similarity	0.6905	NPC475150
Remote Similarity	0.6901	NPC243680
Remote Similarity	0.6901	NPC200788
Remote Similarity	0.6891	NPC71589
Remote Similarity	0.688	NPC475918
Remote Similarity	0.6875	NPC126897
Remote Similarity	0.6875	NPC297945
Remote Similarity	0.6857	NPC76999
Remote Similarity	0.6855	NPC473816
Remote Similarity	0.6855	NPC475367
Remote Similarity	0.6855	NPC474581
Remote Similarity	0.6846	NPC181145
Remote Similarity	0.6842	NPC48692
Remote Similarity	0.6831	NPC230889
Remote Similarity	0.6822	NPC469865
Remote Similarity	0.6821	NPC187497
Remote Similarity	0.6821	NPC475599
Remote Similarity	0.6821	NPC113620
Remote Similarity	0.6821	NPC100612
Remote Similarity	0.6821	NPC174336
Remote Similarity	0.6818	NPC201889
Remote Similarity	0.6818	NPC106791
Remote Similarity	0.6806	NPC82931
Remote Similarity	0.6806	NPC172365
Remote Similarity	0.6806	NPC210729
Remote Similarity	0.6803	NPC316249
Remote Similarity	0.68	NPC231271
Remote Similarity	0.68	NPC470519
Remote Similarity	0.6797	NPC83005
Remote Similarity	0.6797	NPC46407
Remote Similarity	0.6791	NPC469515
Remote Similarity	0.6786	NPC73829
Remote Similarity	0.6786	NPC119794
Remote Similarity	0.6781	NPC475892
Remote Similarity	0.6777	NPC45313
Remote Similarity	0.6777	NPC183449
Remote Similarity	0.6777	NPC197294
Remote Similarity	0.6777	NPC8098
Remote Similarity	0.6774	NPC473596
Remote Similarity	0.6772	NPC475960
Remote Similarity	0.6769	NPC75167
Remote Similarity	0.6769	NPC311592
Remote Similarity	0.6755	NPC475527
Remote Similarity	0.6755	NPC265699
Remote Similarity	0.6754	NPC156089
Remote Similarity	0.6754	NPC473500
Remote Similarity	0.6754	NPC470313
Remote Similarity	0.6754	NPC38295
Remote Similarity	0.6752	NPC137368
Remote Similarity	0.675	NPC157353
Remote Similarity	0.675	NPC156782
Remote Similarity	0.675	NPC54961
Remote Similarity	0.675	NPC158445
Remote Similarity	0.675	NPC282088
Remote Similarity	0.6748	NPC324667
Remote Similarity	0.6746	NPC315070
Remote Similarity	0.6741	NPC275343
Remote Similarity	0.6723	NPC470379
Remote Similarity	0.6723	NPC470373
Remote Similarity	0.6721	NPC472290
Remote Similarity	0.6719	NPC133625
Remote Similarity	0.6716	NPC477140
Remote Similarity	0.6716	NPC477143
Remote Similarity	0.6714	NPC475472
Remote Similarity	0.6712	NPC475152
Remote Similarity	0.6712	NPC475584
Remote Similarity	0.6712	NPC475394
Remote Similarity	0.6694	NPC476611
Remote Similarity	0.6694	NPC475655
Remote Similarity	0.6694	NPC57586
Remote Similarity	0.6694	NPC471637
Remote Similarity	0.6694	NPC36954
Remote Similarity	0.6694	NPC475157
Remote Similarity	0.6694	NPC154132
Remote Similarity	0.6694	NPC154127
Remote Similarity	0.6694	NPC2313
Remote Similarity	0.6692	NPC234522
Remote Similarity	0.669	NPC235772
Remote Similarity	0.669	NPC280941
Remote Similarity	0.6667	NPC242840
Remote Similarity	0.6667	NPC203627
Remote Similarity	0.6667	NPC75417
Remote Similarity	0.6667	NPC472195
Remote Similarity	0.6667	NPC204556
Remote Similarity	0.6667	NPC472196
Remote Similarity	0.6667	NPC74035
Remote Similarity	0.6667	NPC31193
Remote Similarity	0.6667	NPC470104
Remote Similarity	0.6667	NPC238090
Remote Similarity	0.6642	NPC204639
Remote Similarity	0.664	NPC195510
Remote Similarity	0.664	NPC13171
Remote Similarity	0.664	NPC223834
Remote Similarity	0.6639	NPC74672
Remote Similarity	0.6639	NPC209047
Remote Similarity	0.6639	NPC139782
Remote Similarity	0.6639	NPC54731
Remote Similarity	0.6639	NPC43074
Remote Similarity	0.6639	NPC242503
Remote Similarity	0.662	NPC477072
Remote Similarity	0.6618	NPC273185
Remote Similarity	0.6618	NPC473231
Remote Similarity	0.6617	NPC23046
Remote Similarity	0.6615	NPC316984
Remote Similarity	0.6615	NPC30911
Remote Similarity	0.6614	NPC472751
Remote Similarity	0.6614	NPC472749
Remote Similarity	0.6612	NPC70323
Remote Similarity	0.6612	NPC17290
Remote Similarity	0.6612	NPC256570
Remote Similarity	0.6612	NPC23454
Remote Similarity	0.6612	NPC35269
Remote Similarity	0.6612	NPC192066
Remote Similarity	0.6612	NPC262312
Remote Similarity	0.6612	NPC159698
Remote Similarity	0.6612	NPC3568

Drug Structure

NPD8341 OpenBabel08211713012D 61 63 0 0 1 0 0 0 0 0999 V2000 -5.9675 -4.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -5.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -4.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -3.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -2.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 -2.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 2.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9272 -2.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1793 -0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 -2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7439 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 2.0132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 2.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2625 -4.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 1.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -2.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 -4.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 1.7320 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3953 -3.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8525 -0.4922 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4100 -2.9531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0998 -2.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 1.2323 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0038 1.4156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3054 -1.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4100 -4.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -2.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -1.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7050 0.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8525 1.4766 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7050 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5575 0.4922 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2411 -0.4399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5575 -3.4453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.9844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7050 -2.9531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5575 1.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 3.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 -3.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -5.9062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -3.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -3.8056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4131 -3.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -1.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -4.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5575 -0.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 2.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -4.6581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 7 28 1 0 0 0 0 9 43 1 0 0 0 0 10 43 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 25 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 44 2 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 42 1 0 0 0 0 24 3 1 1 0 0 0 24 30 1 0 0 0 0 25 4 1 1 0 0 0 25 52 1 0 0 0 0 26 5 1 1 0 0 0 26 37 1 0 0 0 0 26 54 1 0 0 0 0 27 6 1 6 0 0 0 27 40 1 0 0 0 0 27 53 1 0 0 0 0 28 45 2 0 0 0 0 28 55 1 0 0 0 0 29 17 1 1 0 0 0 29 38 1 0 0 0 0 30 46 1 1 0 0 0 31 39 1 0 0 0 0 31 55 1 1 0 0 0 32 47 2 0 0 0 0 32 56 1 0 0 0 0 33 48 2 0 0 0 0 33 52 1 0 0 0 0 34 53 1 0 0 0 0 34 57 1 6 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 43 1 1 0 0 0 36 41 1 0 0 0 0 36 49 1 6 0 0 0 37 57 1 1 0 0 0 38 39 1 0 0 0 0 38 58 1 6 0 0 0 39 51 1 1 0 0 0 40 42 1 6 0 0 0 40 56 1 0 0 0 0 41 54 1 0 0 0 0 41 58 1 1 0 0 0 42 8 1 1 0 0 0 42 50 1 0 0 0 0 46 59 1 0 0 0 0 49 60 1 0 0 0 0 50 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000887
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6604350
ChEBI
CAS Number

Drug Properties

Molecular Weight	827.47
ALogP	-0.7984
MLogP	4.32
XLogP	2.951
HDA	16
HBD	3
Rotatable Bonds	28
TPSA	206.05
RO5 Violation	2