NPASS drugs

Drug Information

Drug ID:	NPD8300
Drug Name:
Molecular Formula:	C41H67NO15
Canonical SMILES:	CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC(=O)C)C)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)OC(=O)C)C
Standard InCHI:	InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34+,35-,36-,37+,40-,41+/m0/s1
Standard InCHIKey:	LQCLVBQBTUVCEQ-GSELTXNRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8300

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	115
0.1-0.2	1817
0.2-0.3	8889
0.3-0.4	12260
0.4-0.5	5697
0.5-0.6	2003
0.6-0.7	92
0.7-0.8	15
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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	0.9394	NPC137453
High Similarity	0.88	NPC227622
Intermediate Similarity	0.7398	NPC316401
Intermediate Similarity	0.7333	NPC313333
Intermediate Similarity	0.7333	NPC313342
Intermediate Similarity	0.7333	NPC314512
Intermediate Similarity	0.7333	NPC314451
Intermediate Similarity	0.7213	NPC314282
Intermediate Similarity	0.7179	NPC6531
Intermediate Similarity	0.713	NPC1111
Intermediate Similarity	0.713	NPC261750
Intermediate Similarity	0.7107	NPC318445
Intermediate Similarity	0.7107	NPC316133
Intermediate Similarity	0.7107	NPC314629
Intermediate Similarity	0.7097	NPC316205
Intermediate Similarity	0.7097	NPC315387
Intermediate Similarity	0.7094	NPC30196
Remote Similarity	0.6983	NPC60432
Remote Similarity	0.6842	NPC96322
Remote Similarity	0.6832	NPC248415
Remote Similarity	0.6759	NPC470283
Remote Similarity	0.6744	NPC120420
Remote Similarity	0.6692	NPC99864
Remote Similarity	0.6667	NPC314364
Remote Similarity	0.6667	NPC469998
Remote Similarity	0.6667	NPC474003
Remote Similarity	0.656	NPC315783
Remote Similarity	0.6549	NPC188453
Remote Similarity	0.6549	NPC42320
Remote Similarity	0.6505	NPC47135
Remote Similarity	0.6504	NPC314268
Remote Similarity	0.6504	NPC313802
Remote Similarity	0.6504	NPC67917
Remote Similarity	0.6504	NPC477515
Remote Similarity	0.6449	NPC470284
Remote Similarity	0.6415	NPC470657
Remote Similarity	0.6404	NPC162024
Remote Similarity	0.64	NPC23963
Remote Similarity	0.6381	NPC253975
Remote Similarity	0.6381	NPC125253
Remote Similarity	0.6381	NPC192025
Remote Similarity	0.6372	NPC474952
Remote Similarity	0.6364	NPC28224
Remote Similarity	0.6364	NPC474379
Remote Similarity	0.6355	NPC470282
Remote Similarity	0.6355	NPC51662
Remote Similarity	0.6355	NPC31349
Remote Similarity	0.6321	NPC83839
Remote Similarity	0.6311	NPC471420
Remote Similarity	0.6293	NPC469350
Remote Similarity	0.6273	NPC208537
Remote Similarity	0.6273	NPC270005
Remote Similarity	0.625	NPC269318
Remote Similarity	0.625	NPC475270
Remote Similarity	0.625	NPC297768
Remote Similarity	0.625	NPC475667
Remote Similarity	0.625	NPC476087
Remote Similarity	0.625	NPC173328
Remote Similarity	0.625	NPC238056
Remote Similarity	0.625	NPC475327
Remote Similarity	0.625	NPC186992
Remote Similarity	0.625	NPC477347
Remote Similarity	0.6226	NPC476523
Remote Similarity	0.621	NPC39485
Remote Similarity	0.621	NPC221196
Remote Similarity	0.6195	NPC160066
Remote Similarity	0.6194	NPC472428
Remote Similarity	0.619	NPC305261
Remote Similarity	0.6176	NPC108014
Remote Similarity	0.614	NPC266417
Remote Similarity	0.6134	NPC203974
Remote Similarity	0.6132	NPC472352
Remote Similarity	0.6132	NPC60849
Remote Similarity	0.6132	NPC477332
Remote Similarity	0.6126	NPC216137
Remote Similarity	0.6117	NPC150557
Remote Similarity	0.6111	NPC477441
Remote Similarity	0.6111	NPC475491
Remote Similarity	0.6111	NPC469626
Remote Similarity	0.6106	NPC470191
Remote Similarity	0.6058	NPC477346
Remote Similarity	0.6058	NPC146992
Remote Similarity	0.6058	NPC477344
Remote Similarity	0.6058	NPC158302
Remote Similarity	0.6058	NPC294748
Remote Similarity	0.6058	NPC22742
Remote Similarity	0.6058	NPC85759
Remote Similarity	0.605	NPC471844
Remote Similarity	0.6042	NPC322319
Remote Similarity	0.6042	NPC326651
Remote Similarity	0.6042	NPC325117
Remote Similarity	0.6036	NPC65359
Remote Similarity	0.6034	NPC469871
Remote Similarity	0.6034	NPC469870
Remote Similarity	0.6033	NPC227879
Remote Similarity	0.6033	NPC236753
Remote Similarity	0.6033	NPC228190
Remote Similarity	0.6033	NPC208333
Remote Similarity	0.6032	NPC156336
Remote Similarity	0.6032	NPC120599
Remote Similarity	0.6032	NPC200412
Remote Similarity	0.6029	NPC472430
Remote Similarity	0.6019	NPC477145
Remote Similarity	0.6019	NPC473741
Remote Similarity	0.6019	NPC51267
Remote Similarity	0.6	NPC60568
Remote Similarity	0.6	NPC74466
Remote Similarity	0.6	NPC292345
Remote Similarity	0.6	NPC221993
Remote Similarity	0.5984	NPC470622
Remote Similarity	0.5982	NPC315237
Remote Similarity	0.5981	NPC320936
Remote Similarity	0.5965	NPC322188
Remote Similarity	0.596	NPC211428
Remote Similarity	0.596	NPC285003
Remote Similarity	0.596	NPC241265
Remote Similarity	0.5956	NPC75318
Remote Similarity	0.5952	NPC179429
Remote Similarity	0.595	NPC472079
Remote Similarity	0.595	NPC469826
Remote Similarity	0.5948	NPC274695
Remote Similarity	0.5943	NPC259294
Remote Similarity	0.5943	NPC260977
Remote Similarity	0.5943	NPC115013
Remote Similarity	0.5943	NPC184915
Remote Similarity	0.5943	NPC472204
Remote Similarity	0.5943	NPC27289
Remote Similarity	0.5943	NPC472200
Remote Similarity	0.5943	NPC477318
Remote Similarity	0.5943	NPC472205
Remote Similarity	0.5943	NPC126685
Remote Similarity	0.5943	NPC183888
Remote Similarity	0.5943	NPC44782
Remote Similarity	0.5943	NPC169345
Remote Similarity	0.5943	NPC307400
Remote Similarity	0.5943	NPC477331
Remote Similarity	0.5943	NPC45256
Remote Similarity	0.5943	NPC123204
Remote Similarity	0.5943	NPC89843
Remote Similarity	0.5943	NPC285480
Remote Similarity	0.5943	NPC119583
Remote Similarity	0.5943	NPC477317
Remote Similarity	0.5943	NPC472201
Remote Similarity	0.5943	NPC290012
Remote Similarity	0.5943	NPC472203
Remote Similarity	0.5943	NPC472202
Remote Similarity	0.5943	NPC30443
Remote Similarity	0.5943	NPC224953
Remote Similarity	0.5943	NPC143421
Remote Similarity	0.5943	NPC477319
Remote Similarity	0.5941	NPC291228
Remote Similarity	0.5941	NPC206823
Remote Similarity	0.5941	NPC308096
Remote Similarity	0.5935	NPC246399
Remote Similarity	0.5935	NPC473062
Remote Similarity	0.5935	NPC34977
Remote Similarity	0.5929	NPC478036
Remote Similarity	0.5929	NPC478037
Remote Similarity	0.5926	NPC115995
Remote Similarity	0.5923	NPC473477
Remote Similarity	0.592	NPC477465
Remote Similarity	0.5913	NPC471843
Remote Similarity	0.5912	NPC145899
Remote Similarity	0.5905	NPC474702
Remote Similarity	0.5893	NPC476019
Remote Similarity	0.5893	NPC477444
Remote Similarity	0.5893	NPC477442
Remote Similarity	0.5893	NPC477433
Remote Similarity	0.5887	NPC477489
Remote Similarity	0.5887	NPC98870
Remote Similarity	0.5882	NPC76999
Remote Similarity	0.5882	NPC34562
Remote Similarity	0.5882	NPC477072
Remote Similarity	0.5868	NPC469788
Remote Similarity	0.5868	NPC469787
Remote Similarity	0.5868	NPC290247
Remote Similarity	0.5865	NPC476783
Remote Similarity	0.5865	NPC216883
Remote Similarity	0.5865	NPC476781
Remote Similarity	0.5865	NPC476782
Remote Similarity	0.5862	NPC470632
Remote Similarity	0.5859	NPC241050
Remote Similarity	0.5859	NPC97736
Remote Similarity	0.5859	NPC50228
Remote Similarity	0.5856	NPC322966
Remote Similarity	0.5849	NPC267592
Remote Similarity	0.5847	NPC471767
Remote Similarity	0.5845	NPC956
Remote Similarity	0.5842	NPC184550
Remote Similarity	0.5842	NPC185419
Remote Similarity	0.5841	NPC469627
Remote Similarity	0.5833	NPC476721
Remote Similarity	0.5833	NPC474371
Remote Similarity	0.5827	NPC200788
Remote Similarity	0.5827	NPC243680
Remote Similarity	0.5821	NPC309249
Remote Similarity	0.582	NPC329876
Remote Similarity	0.5818	NPC476717
Remote Similarity	0.5818	NPC477728
Remote Similarity	0.5818	NPC474008

Drug Structure

NPD8300 OpenBabel08211713002D 57 60 0 0 1 0 0 0 0 0999 V2000 -1.7374 2.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 -3.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 2.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3118 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -3.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8446 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1210 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 3.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 6.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9612 3.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 2.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 1.8192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5481 3.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1462 -2.4522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1211 1.8192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3895 -1.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3369 0.2948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1211 -2.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6956 0.0997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7402 -3.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1901 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 5.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.3284 1.7120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6157 1.4539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1462 2.0417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1713 -2.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9030 1.1957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4774 0.7232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2802 4.5417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9556 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2802 3.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9556 0.2948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4142 6.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 -4.1064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0411 1.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3118 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1102 2.3355 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 -1.4142 3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -1.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -3.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4083 0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 5.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6848 1.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1462 3.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 42 1 0 0 0 0 13 42 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 18 49 1 0 0 0 0 19 1 1 1 0 0 0 19 33 1 0 0 0 0 20 2 1 1 0 0 0 20 50 1 0 0 0 0 21 3 1 1 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 4 1 6 0 0 0 22 33 1 0 0 0 0 22 35 1 0 0 0 0 23 5 1 6 0 0 0 23 34 1 0 0 0 0 23 38 1 0 0 0 0 24 6 1 6 0 0 0 24 35 1 0 0 0 0 24 39 1 0 0 0 0 25 7 1 1 0 0 0 25 52 1 0 0 0 0 26 8 1 1 0 0 0 26 36 1 0 0 0 0 26 51 1 0 0 0 0 27 43 2 0 0 0 0 27 53 1 0 0 0 0 28 44 2 0 0 0 0 28 54 1 0 0 0 0 29 45 2 0 0 0 0 29 55 1 0 0 0 0 30 37 1 0 0 0 0 30 42 1 1 0 0 0 31 36 1 0 0 0 0 31 48 1 1 0 0 0 32 51 1 0 0 0 0 32 56 1 6 0 0 0 33 57 1 1 0 0 0 34 53 1 6 0 0 0 35 56 1 1 0 0 0 36 54 1 6 0 0 0 37 40 1 0 0 0 0 37 55 1 6 0 0 0 38 41 1 0 0 0 0 38 46 2 0 0 0 0 39 47 2 0 0 0 0 39 52 1 0 0 0 0 40 50 1 0 0 0 0 40 57 1 1 0 0 0 41 17 1 6 0 0 0 41 49 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000411
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	17675
ChEBI
CAS Number

Drug Properties

Molecular Weight	813.45
ALogP	-1.0858
MLogP	4.21
XLogP	2.916
HDA	16
HBD	0
Rotatable Bonds	26
TPSA	184.19
RO5 Violation	2