NPASS drugs

Drug Information

Drug ID:	NPD8448
Drug Name:	Miocamycin
Molecular Formula:	C45H71NO17
Canonical SMILES:	O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=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)OC(=O)C)OC(=O)CC)OC)OC(=O)CC)C)OC(=O)C
Standard InCHI:	InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/b16-15+,19-17+/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
Standard InCHIKey:	GQNZGCARKRHPOH-RQIKCTSVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8448

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	85
0.1-0.2	494
0.2-0.3	2248
0.3-0.4	7321
0.4-0.5	12829
0.5-0.6	6162
0.6-0.7	1683
0.7-0.8	47
0.8-0.85	6
0.85-0.9	7
0.9-0.95	3
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	NPC314282
High Similarity	0.9658	NPC314451
High Similarity	0.9658	NPC313342
High Similarity	0.9658	NPC313333
High Similarity	0.9658	NPC314512
High Similarity	0.9344	NPC316401
High Similarity	0.9024	NPC315387
High Similarity	0.9024	NPC316205
High Similarity	0.8926	NPC314629
High Similarity	0.877	NPC316133
High Similarity	0.877	NPC318445
High Similarity	0.875	NPC313802
High Similarity	0.875	NPC67917
High Similarity	0.875	NPC477515
High Similarity	0.875	NPC314268
Intermediate Similarity	0.843	NPC6531
Intermediate Similarity	0.8347	NPC30196
Intermediate Similarity	0.832	NPC315783
Intermediate Similarity	0.825	NPC261750
Intermediate Similarity	0.825	NPC1111
Intermediate Similarity	0.8099	NPC60432
Intermediate Similarity	0.7949	NPC227622
Intermediate Similarity	0.7704	NPC99864
Intermediate Similarity	0.7667	NPC469869
Intermediate Similarity	0.763	NPC120420
Intermediate Similarity	0.7541	NPC137453
Intermediate Similarity	0.7462	NPC156379
Intermediate Similarity	0.7462	NPC475383
Intermediate Similarity	0.7442	NPC241050
Intermediate Similarity	0.7422	NPC475642
Intermediate Similarity	0.7419	NPC313668
Intermediate Similarity	0.7419	NPC315836
Intermediate Similarity	0.7339	NPC193765
Intermediate Similarity	0.7333	NPC469870
Intermediate Similarity	0.7333	NPC469871
Intermediate Similarity	0.7328	NPC170880
Intermediate Similarity	0.7328	NPC469812
Intermediate Similarity	0.7328	NPC473228
Intermediate Similarity	0.7328	NPC183353
Intermediate Similarity	0.7328	NPC470829
Intermediate Similarity	0.7317	NPC476740
Intermediate Similarity	0.7317	NPC476738
Intermediate Similarity	0.7265	NPC320089
Intermediate Similarity	0.7259	NPC477793
Intermediate Similarity	0.7259	NPC329919
Intermediate Similarity	0.725	NPC187761
Intermediate Similarity	0.725	NPC255592
Intermediate Similarity	0.725	NPC261377
Intermediate Similarity	0.725	NPC83895
Intermediate Similarity	0.725	NPC308567
Intermediate Similarity	0.7231	NPC13710
Intermediate Similarity	0.7203	NPC472198
Intermediate Similarity	0.72	NPC473807
Intermediate Similarity	0.7197	NPC23963
Intermediate Similarity	0.7167	NPC40812
Intermediate Similarity	0.7165	NPC475608
Intermediate Similarity	0.7165	NPC29501
Intermediate Similarity	0.7165	NPC21713
Intermediate Similarity	0.7154	NPC473816
Intermediate Similarity	0.7154	NPC309398
Intermediate Similarity	0.7154	NPC475367
Intermediate Similarity	0.7154	NPC474581
Intermediate Similarity	0.7059	NPC71589
Intermediate Similarity	0.705	NPC314361
Intermediate Similarity	0.704	NPC478038
Intermediate Similarity	0.7034	NPC472199
Intermediate Similarity	0.7034	NPC472197
Intermediate Similarity	0.7	NPC265699
Remote Similarity	0.6992	NPC314482
Remote Similarity	0.6992	NPC154132
Remote Similarity	0.6992	NPC2313
Remote Similarity	0.6992	NPC475655
Remote Similarity	0.6992	NPC57586
Remote Similarity	0.6992	NPC475157
Remote Similarity	0.6992	NPC471637
Remote Similarity	0.6975	NPC478036
Remote Similarity	0.6975	NPC478037
Remote Similarity	0.697	NPC475309
Remote Similarity	0.697	NPC106791
Remote Similarity	0.697	NPC201889
Remote Similarity	0.6954	NPC100612
Remote Similarity	0.6954	NPC187497
Remote Similarity	0.6954	NPC113620
Remote Similarity	0.6954	NPC475599
Remote Similarity	0.6954	NPC174336
Remote Similarity	0.6953	NPC83005
Remote Similarity	0.6949	NPC313670
Remote Similarity	0.6942	NPC165332
Remote Similarity	0.6942	NPC180722
Remote Similarity	0.6942	NPC195645
Remote Similarity	0.6939	NPC316249
Remote Similarity	0.6935	NPC313569
Remote Similarity	0.6929	NPC475960
Remote Similarity	0.6923	NPC243680
Remote Similarity	0.6923	NPC200788
Remote Similarity	0.6923	NPC75167
Remote Similarity	0.6923	NPC311592
Remote Similarity	0.6905	NPC315070
Remote Similarity	0.6901	NPC145899
Remote Similarity	0.6899	NPC297945
Remote Similarity	0.6899	NPC126897
Remote Similarity	0.6891	NPC470379
Remote Similarity	0.6891	NPC470373
Remote Similarity	0.6887	NPC475527
Remote Similarity	0.6885	NPC472290
Remote Similarity	0.688	NPC197736
Remote Similarity	0.6879	NPC78189
Remote Similarity	0.6875	NPC133625
Remote Similarity	0.687	NPC181145
Remote Similarity	0.6866	NPC48692
Remote Similarity	0.6853	NPC230889
Remote Similarity	0.6831	NPC75318
Remote Similarity	0.6828	NPC82931
Remote Similarity	0.6828	NPC172365
Remote Similarity	0.6828	NPC210729
Remote Similarity	0.6825	NPC470519
Remote Similarity	0.6825	NPC231271
Remote Similarity	0.6822	NPC46407
Remote Similarity	0.6803	NPC475892
Remote Similarity	0.6803	NPC54731
Remote Similarity	0.68	NPC477198
Remote Similarity	0.68	NPC473596
Remote Similarity	0.6788	NPC469494
Remote Similarity	0.6783	NPC472430
Remote Similarity	0.6777	NPC5418
Remote Similarity	0.6777	NPC159698
Remote Similarity	0.6772	NPC475918
Remote Similarity	0.6772	NPC201128
Remote Similarity	0.6769	NPC30911
Remote Similarity	0.6769	NPC316984
Remote Similarity	0.6763	NPC470476
Remote Similarity	0.6763	NPC470475
Remote Similarity	0.6761	NPC76999
Remote Similarity	0.6748	NPC266842
Remote Similarity	0.6741	NPC477143
Remote Similarity	0.6741	NPC477140
Remote Similarity	0.6738	NPC477195
Remote Similarity	0.6735	NPC475152
Remote Similarity	0.6735	NPC475394
Remote Similarity	0.6735	NPC475584
Remote Similarity	0.6721	NPC36954
Remote Similarity	0.672	NPC476611
Remote Similarity	0.672	NPC154127
Remote Similarity	0.6718	NPC174836
Remote Similarity	0.6716	NPC235625
Remote Similarity	0.6716	NPC156336
Remote Similarity	0.6716	NPC93688
Remote Similarity	0.6716	NPC200412
Remote Similarity	0.6716	NPC120599
Remote Similarity	0.6716	NPC45475
Remote Similarity	0.6716	NPC109603
Remote Similarity	0.6713	NPC472428
Remote Similarity	0.6713	NPC235772
Remote Similarity	0.6713	NPC110700
Remote Similarity	0.6713	NPC279915
Remote Similarity	0.6713	NPC280941
Remote Similarity	0.6695	NPC477959
Remote Similarity	0.6695	NPC86005
Remote Similarity	0.6694	NPC472195
Remote Similarity	0.6694	NPC238090
Remote Similarity	0.6694	NPC472196
Remote Similarity	0.6694	NPC203627
Remote Similarity	0.6694	NPC476300
Remote Similarity	0.6693	NPC472748
Remote Similarity	0.6693	NPC474917
Remote Similarity	0.6692	NPC277583
Remote Similarity	0.6691	NPC470780
Remote Similarity	0.6691	NPC204556
Remote Similarity	0.669	NPC119794
Remote Similarity	0.669	NPC476779
Remote Similarity	0.669	NPC73829
Remote Similarity	0.6667	NPC306041
Remote Similarity	0.6667	NPC475150
Remote Similarity	0.6667	NPC477197
Remote Similarity	0.6667	NPC130124
Remote Similarity	0.6667	NPC127656
Remote Similarity	0.6667	NPC473311
Remote Similarity	0.6667	NPC13171
Remote Similarity	0.6667	NPC193471
Remote Similarity	0.6667	NPC195510
Remote Similarity	0.6667	NPC59288
Remote Similarity	0.6643	NPC476777
Remote Similarity	0.6643	NPC477075
Remote Similarity	0.6643	NPC475281
Remote Similarity	0.6643	NPC477078
Remote Similarity	0.6643	NPC329923
Remote Similarity	0.6643	NPC476778
Remote Similarity	0.6642	NPC473231
Remote Similarity	0.6642	NPC23046
Remote Similarity	0.6642	NPC275343
Remote Similarity	0.6641	NPC472749
Remote Similarity	0.6641	NPC472751
Remote Similarity	0.6638	NPC470313
Remote Similarity	0.6638	NPC156089
Remote Similarity	0.6638	NPC473500
Remote Similarity	0.6638	NPC38295
Remote Similarity	0.662	NPC475472
Remote Similarity	0.6618	NPC473130
Remote Similarity	0.6614	NPC4620
Remote Similarity	0.6614	NPC472750

Drug Structure

NPD8448 OpenBabel08211713022D 64 66 0 0 1 0 0 0 0 0999 V2000 -1.5422 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2038 -3.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6541 3.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 1.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 3.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 -2.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 4.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 -2.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 2.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2655 4.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 0.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9321 1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1844 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6325 -2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 -2.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 1.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -2.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3992 2.2234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8531 0.4925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4124 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4857 -3.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 3.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.2182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0081 -2.4017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3071 0.4382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1006 1.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 4.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7062 -0.9851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8531 -1.4776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7062 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5593 -1.4776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2427 -0.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 3.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7062 2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5593 -1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -3.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9782 -4.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2639 2.9552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 1.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 5.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 2.8242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 -2.4627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.6734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 2.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 1.9701 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 -6.5006 -3.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 0.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 4.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5593 0.4925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -1.9701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 3.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7062 -2.9552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 10 46 1 0 0 0 0 11 46 1 0 0 0 0 12 54 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 26 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 21 47 2 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 33 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 45 1 0 0 0 0 25 3 1 1 0 0 0 25 32 1 0 0 0 0 26 4 1 1 0 0 0 26 55 1 0 0 0 0 27 5 1 6 0 0 0 27 40 1 0 0 0 0 27 57 1 0 0 0 0 28 6 1 6 0 0 0 28 43 1 0 0 0 0 28 56 1 0 0 0 0 29 48 2 0 0 0 0 29 58 1 0 0 0 0 30 49 2 0 0 0 0 30 63 1 0 0 0 0 31 20 1 1 0 0 0 31 41 1 0 0 0 0 32 58 1 1 0 0 0 33 42 1 0 0 0 0 33 59 1 1 0 0 0 34 50 2 0 0 0 0 34 59 1 0 0 0 0 35 51 2 0 0 0 0 35 60 1 0 0 0 0 36 52 2 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 61 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 6 0 0 0 39 44 1 0 0 0 0 39 53 1 1 0 0 0 40 61 1 1 0 0 0 41 42 1 0 0 0 0 41 62 1 1 0 0 0 42 54 1 6 0 0 0 43 45 1 1 0 0 0 43 60 1 0 0 0 0 44 57 1 0 0 0 0 44 62 1 6 0 0 0 45 9 1 6 0 0 0 45 63 1 0 0 0 0 53 64 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	897.47
ALogP	-0.4856
MLogP	4.43
XLogP	3.607
HDA	18
HBD	1
Rotatable Bonds	31
TPSA	218.19
RO5 Violation	2