NPASS drugs

Drug Information

Drug ID:	NPD8451
Drug Name:
Molecular Formula:	C45H75NO15
Canonical SMILES:	CCCO[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H](C1OC)OC1OC(C)C(C(C1O)N(C)C)OC1OC(C)C(C(C1)(C)OC(=O)C)OCCC)CC=O)C)OC(=O)C
Standard InCHI:	InChI=1S/C45H75NO15/c1-13-22-53-35-25-36(50)55-28(4)18-16-15-17-19-34(58-31(7)48)27(3)24-33(20-21-47)41(42(35)52-12)60-44-39(51)38(46(10)11)40(29(5)57-44)59-37-26-45(9,61-32(8)49)43(30(6)56-37)54-23-14-2/h15-17,19,21,27-30,33-35,37-44,51H,13-14,18,20,22-26H2,1-12H3/b16-15+,19-17+/t27-,28-,29?,30?,33+,34+,35-,37?,38?,39?,40?,41+,42?,43?,44?,45?/m1/s1
Standard InCHIKey:	UJQPWFDAZACASN-SLVFIFBJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8451

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	84
0.1-0.2	483
0.2-0.3	2188
0.3-0.4	7087
0.4-0.5	12918
0.5-0.6	6273
0.6-0.7	1782
0.7-0.8	53
0.8-0.85	6
0.85-0.9	9
0.9-0.95	2
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	0.9914	NPC314282
High Similarity	0.9741	NPC313333
High Similarity	0.9741	NPC314512
High Similarity	0.9741	NPC313342
High Similarity	0.9741	NPC314451
High Similarity	0.9262	NPC316401
High Similarity	0.9	NPC314629
High Similarity	0.8943	NPC316205
High Similarity	0.8943	NPC315387
High Similarity	0.8843	NPC318445
High Similarity	0.8843	NPC316133
High Similarity	0.8667	NPC67917
High Similarity	0.8667	NPC314268
High Similarity	0.8667	NPC477515
High Similarity	0.8667	NPC313802
High Similarity	0.85	NPC6531
Intermediate Similarity	0.8417	NPC30196
Intermediate Similarity	0.8387	NPC315783
Intermediate Similarity	0.8319	NPC1111
Intermediate Similarity	0.8319	NPC261750
Intermediate Similarity	0.8167	NPC60432
Intermediate Similarity	0.8017	NPC227622
Intermediate Similarity	0.7761	NPC99864
Intermediate Similarity	0.7731	NPC469869
Intermediate Similarity	0.7687	NPC120420
Intermediate Similarity	0.7603	NPC137453
Intermediate Similarity	0.7519	NPC475383
Intermediate Similarity	0.7519	NPC156379
Intermediate Similarity	0.75	NPC241050
Intermediate Similarity	0.748	NPC313668
Intermediate Similarity	0.748	NPC475642
Intermediate Similarity	0.748	NPC315836
Intermediate Similarity	0.7395	NPC469870
Intermediate Similarity	0.7395	NPC469871
Intermediate Similarity	0.7385	NPC170880
Intermediate Similarity	0.7385	NPC183353
Intermediate Similarity	0.7385	NPC473228
Intermediate Similarity	0.7385	NPC469812
Intermediate Similarity	0.7385	NPC470829
Intermediate Similarity	0.7311	NPC261377
Intermediate Similarity	0.7311	NPC187761
Intermediate Similarity	0.7311	NPC308567
Intermediate Similarity	0.7311	NPC83895
Intermediate Similarity	0.7311	NPC255592
Intermediate Similarity	0.7287	NPC13710
Intermediate Similarity	0.7258	NPC193765
Intermediate Similarity	0.7258	NPC473807
Intermediate Similarity	0.7252	NPC23963
Intermediate Similarity	0.7236	NPC476738
Intermediate Similarity	0.7236	NPC476740
Intermediate Similarity	0.7227	NPC40812
Intermediate Similarity	0.7222	NPC21713
Intermediate Similarity	0.7222	NPC475608
Intermediate Similarity	0.7222	NPC29501
Intermediate Similarity	0.7213	NPC309398
Intermediate Similarity	0.7185	NPC329919
Intermediate Similarity	0.7185	NPC477793
Intermediate Similarity	0.7179	NPC320089
Intermediate Similarity	0.7119	NPC71589
Intermediate Similarity	0.7119	NPC472198
Intermediate Similarity	0.7094	NPC472199
Intermediate Similarity	0.7094	NPC472197
Intermediate Similarity	0.7073	NPC475367
Intermediate Similarity	0.7073	NPC473816
Intermediate Similarity	0.7073	NPC474581
Intermediate Similarity	0.7034	NPC478036
Intermediate Similarity	0.7034	NPC478037
Intermediate Similarity	0.7023	NPC201889
Intermediate Similarity	0.7023	NPC475309
Intermediate Similarity	0.7023	NPC106791
Intermediate Similarity	0.7009	NPC313670
Intermediate Similarity	0.7008	NPC83005
Intermediate Similarity	0.7	NPC165332
Intermediate Similarity	0.7	NPC195645
Intermediate Similarity	0.7	NPC180722
Remote Similarity	0.6992	NPC313569
Remote Similarity	0.6984	NPC475960
Remote Similarity	0.6978	NPC314361
Remote Similarity	0.6977	NPC75167
Remote Similarity	0.6977	NPC311592
Remote Similarity	0.696	NPC478038
Remote Similarity	0.6953	NPC297945
Remote Similarity	0.6953	NPC126897
Remote Similarity	0.695	NPC145899
Remote Similarity	0.6949	NPC470379
Remote Similarity	0.6949	NPC470373
Remote Similarity	0.6942	NPC472290
Remote Similarity	0.6933	NPC265699
Remote Similarity	0.6929	NPC133625
Remote Similarity	0.6929	NPC78189
Remote Similarity	0.6923	NPC181145
Remote Similarity	0.6917	NPC314482
Remote Similarity	0.6917	NPC48692
Remote Similarity	0.6911	NPC57586
Remote Similarity	0.6911	NPC471637
Remote Similarity	0.6911	NPC475157
Remote Similarity	0.6911	NPC2313
Remote Similarity	0.6911	NPC154132
Remote Similarity	0.6911	NPC475655
Remote Similarity	0.6901	NPC230889
Remote Similarity	0.6887	NPC113620
Remote Similarity	0.6887	NPC475599
Remote Similarity	0.6887	NPC187497
Remote Similarity	0.6887	NPC100612
Remote Similarity	0.6887	NPC174336
Remote Similarity	0.6879	NPC75318
Remote Similarity	0.6875	NPC46407
Remote Similarity	0.6871	NPC316249
Remote Similarity	0.686	NPC54731
Remote Similarity	0.6855	NPC473596
Remote Similarity	0.6855	NPC477198
Remote Similarity	0.6853	NPC243680
Remote Similarity	0.6853	NPC200788
Remote Similarity	0.6838	NPC469494
Remote Similarity	0.6833	NPC5418
Remote Similarity	0.6831	NPC472430
Remote Similarity	0.6825	NPC315070
Remote Similarity	0.6825	NPC475918
Remote Similarity	0.6825	NPC201128
Remote Similarity	0.6822	NPC30911
Remote Similarity	0.6822	NPC316984
Remote Similarity	0.6821	NPC475527
Remote Similarity	0.6809	NPC76999
Remote Similarity	0.6803	NPC266842
Remote Similarity	0.68	NPC197736
Remote Similarity	0.6791	NPC477140
Remote Similarity	0.6791	NPC477143
Remote Similarity	0.6777	NPC36954
Remote Similarity	0.6774	NPC154127
Remote Similarity	0.6769	NPC174836
Remote Similarity	0.6767	NPC120599
Remote Similarity	0.6767	NPC45475
Remote Similarity	0.6767	NPC200412
Remote Similarity	0.6767	NPC235625
Remote Similarity	0.6767	NPC156336
Remote Similarity	0.6761	NPC472428
Remote Similarity	0.6759	NPC172365
Remote Similarity	0.6759	NPC82931
Remote Similarity	0.6759	NPC210729
Remote Similarity	0.6752	NPC477959
Remote Similarity	0.6752	NPC86005
Remote Similarity	0.675	NPC476300
Remote Similarity	0.675	NPC472195
Remote Similarity	0.675	NPC472196
Remote Similarity	0.675	NPC238090
Remote Similarity	0.6748	NPC203627
Remote Similarity	0.6746	NPC231271
Remote Similarity	0.6746	NPC470519
Remote Similarity	0.6746	NPC472748
Remote Similarity	0.6746	NPC474917
Remote Similarity	0.6742	NPC277583
Remote Similarity	0.6739	NPC204556
Remote Similarity	0.6739	NPC470780
Remote Similarity	0.6738	NPC73829
Remote Similarity	0.6738	NPC119794
Remote Similarity	0.6735	NPC475892
Remote Similarity	0.6723	NPC473311
Remote Similarity	0.6721	NPC306041
Remote Similarity	0.672	NPC13171
Remote Similarity	0.672	NPC195510
Remote Similarity	0.6719	NPC475150
Remote Similarity	0.6718	NPC193471
Remote Similarity	0.6718	NPC130124
Remote Similarity	0.6696	NPC38295
Remote Similarity	0.6696	NPC470313
Remote Similarity	0.6696	NPC473500
Remote Similarity	0.6696	NPC156089
Remote Similarity	0.6694	NPC159698
Remote Similarity	0.6693	NPC472751
Remote Similarity	0.6693	NPC472749
Remote Similarity	0.6692	NPC23046
Remote Similarity	0.6691	NPC470476
Remote Similarity	0.6691	NPC473231
Remote Similarity	0.6691	NPC470475
Remote Similarity	0.6691	NPC275343
Remote Similarity	0.6667	NPC472747
Remote Similarity	0.6667	NPC475472
Remote Similarity	0.6667	NPC477195
Remote Similarity	0.6667	NPC475394
Remote Similarity	0.6667	NPC473130
Remote Similarity	0.6667	NPC30515
Remote Similarity	0.6667	NPC475584
Remote Similarity	0.6667	NPC475152
Remote Similarity	0.6667	NPC4620
Remote Similarity	0.6667	NPC472750
Remote Similarity	0.6667	NPC120299
Remote Similarity	0.6667	NPC9447
Remote Similarity	0.6667	NPC184463
Remote Similarity	0.6643	NPC279915
Remote Similarity	0.6643	NPC158350
Remote Similarity	0.6643	NPC280941
Remote Similarity	0.6643	NPC235772
Remote Similarity	0.6643	NPC110700
Remote Similarity	0.6642	NPC93688
Remote Similarity	0.6642	NPC473617
Remote Similarity	0.6642	NPC473828
Remote Similarity	0.6642	NPC109603
Remote Similarity	0.6642	NPC41129
Remote Similarity	0.6641	NPC474285
Remote Similarity	0.6641	NPC469865

Drug Structure

NPD8451 OpenBabel08211713022D 62 64 0 0 1 0 0 0 0 0999 V2000 1.5415 4.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 6.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -2.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 3.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 -1.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 2.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 3.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 5.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2454 1.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9289 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 0.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 2.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.8852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 2.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 4.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0904 -1.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7415 2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 1.9692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -1.7325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3966 3.2069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8527 0.4923 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4108 2.9538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4822 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 -1.2326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0053 -1.4160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3060 1.4226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4818 2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 1.4769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7054 -0.9846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8527 -1.4769 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7054 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5581 -0.4923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2416 0.4401 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5581 3.4462 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.9846 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7054 2.9538 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5581 -1.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 -3.1214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2638 2.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 3.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2654 0.3115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 1.6774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 4.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 3.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 1.9692 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 6.4976 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 0.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 -1.4769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 3.8065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -2.9538 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 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 46 1 0 0 0 0 12 52 1 0 0 0 0 13 22 1 0 0 0 0 14 23 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 28 1 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 21 47 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 45 1 0 0 0 0 27 3 1 6 0 0 0 27 34 1 0 0 0 0 28 4 1 6 0 0 0 28 55 1 0 0 0 0 29 40 1 0 0 0 0 29 57 1 0 0 0 0 30 43 1 0 0 0 0 30 56 1 0 0 0 0 31 48 2 0 0 0 0 31 58 1 0 0 0 0 32 49 2 0 0 0 0 32 61 1 0 0 0 0 33 20 1 6 0 0 0 33 41 1 0 0 0 0 34 58 1 6 0 0 0 35 42 1 0 0 0 0 35 53 1 6 0 0 0 36 50 2 0 0 0 0 36 55 1 0 0 0 0 37 56 1 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 46 1 0 0 0 0 39 44 1 0 0 0 0 39 51 1 0 0 0 0 40 59 1 0 0 0 0 41 42 1 0 0 0 0 41 60 1 6 0 0 0 42 52 1 0 0 0 0 43 45 1 0 0 0 0 43 54 1 0 0 0 0 44 57 1 0 0 0 0 44 60 1 0 0 0 0 45 61 1 0 0 0 0 51 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001549
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6475694
ChEBI
CAS Number

Drug Properties

Molecular Weight	869.51
ALogP	-1.234
MLogP	4.65
XLogP	4.221
HDA	16
HBD	1
Rotatable Bonds	31
TPSA	184.05
RO5 Violation	2