NPASS drugs

Drug Information

Drug ID:	NPD8413
Drug Name:
Molecular Formula:	C44H68O13
Canonical SMILES:	CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C
Standard InCHI:	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
Standard InCHIKey:	QNDVLZJODHBUFM-FCXWGWLASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8413

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	149
0.1-0.2	769
0.2-0.3	2736
0.3-0.4	5281
0.4-0.5	10083
0.5-0.6	6825
0.6-0.7	3908
0.7-0.8	1122
0.8-0.85	9
0.85-0.9	6
0.9-0.95	0
0.95-1	2

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	NPC297945
High Similarity	1.0	NPC126897
High Similarity	0.8879	NPC313668
High Similarity	0.8879	NPC315836
High Similarity	0.8857	NPC231271
High Similarity	0.8857	NPC470519
High Similarity	0.8584	NPC93688
High Similarity	0.8584	NPC109603
Intermediate Similarity	0.8362	NPC170880
Intermediate Similarity	0.8362	NPC183353
Intermediate Similarity	0.8362	NPC469812
Intermediate Similarity	0.8091	NPC472749
Intermediate Similarity	0.8091	NPC315070
Intermediate Similarity	0.8091	NPC472751
Intermediate Similarity	0.8	NPC472748
Intermediate Similarity	0.8	NPC220964
Intermediate Similarity	0.8	NPC475676
Intermediate Similarity	0.7982	NPC473596
Intermediate Similarity	0.7981	NPC472197
Intermediate Similarity	0.7951	NPC220838
Intermediate Similarity	0.7951	NPC45606
Intermediate Similarity	0.7928	NPC476740
Intermediate Similarity	0.7928	NPC476738
Intermediate Similarity	0.7925	NPC36954
Intermediate Similarity	0.7909	NPC472747
Intermediate Similarity	0.7909	NPC472750
Intermediate Similarity	0.7909	NPC309398
Intermediate Similarity	0.7909	NPC4620
Intermediate Similarity	0.7905	NPC320089
Intermediate Similarity	0.7903	NPC475177
Intermediate Similarity	0.7903	NPC324933
Intermediate Similarity	0.7903	NPC322904
Intermediate Similarity	0.7903	NPC196874
Intermediate Similarity	0.7903	NPC183816
Intermediate Similarity	0.7903	NPC473679
Intermediate Similarity	0.7903	NPC319719
Intermediate Similarity	0.7903	NPC475444
Intermediate Similarity	0.7903	NPC233223
Intermediate Similarity	0.7876	NPC15218
Intermediate Similarity	0.787	NPC203627
Intermediate Similarity	0.785	NPC54731
Intermediate Similarity	0.7845	NPC308858
Intermediate Similarity	0.7845	NPC475537
Intermediate Similarity	0.783	NPC71589
Intermediate Similarity	0.783	NPC256368
Intermediate Similarity	0.7826	NPC312498
Intermediate Similarity	0.7826	NPC473849
Intermediate Similarity	0.7823	NPC311178
Intermediate Similarity	0.7823	NPC222951
Intermediate Similarity	0.7823	NPC43589
Intermediate Similarity	0.7823	NPC300655
Intermediate Similarity	0.7815	NPC268184
Intermediate Similarity	0.7805	NPC470476
Intermediate Similarity	0.7788	NPC169888
Intermediate Similarity	0.7788	NPC474664
Intermediate Similarity	0.7788	NPC55972
Intermediate Similarity	0.7788	NPC233379
Intermediate Similarity	0.7788	NPC14862
Intermediate Similarity	0.7788	NPC327286
Intermediate Similarity	0.7787	NPC297950
Intermediate Similarity	0.7768	NPC478038
Intermediate Similarity	0.7748	NPC474581
Intermediate Similarity	0.7748	NPC475367
Intermediate Similarity	0.7748	NPC473816
Intermediate Similarity	0.7736	NPC475912
Intermediate Similarity	0.7736	NPC476300
Intermediate Similarity	0.7731	NPC122971
Intermediate Similarity	0.7727	NPC475157
Intermediate Similarity	0.7727	NPC471637
Intermediate Similarity	0.7727	NPC475655
Intermediate Similarity	0.7727	NPC2313
Intermediate Similarity	0.7727	NPC154132
Intermediate Similarity	0.7727	NPC57586
Intermediate Similarity	0.7724	NPC470780
Intermediate Similarity	0.7706	NPC261377
Intermediate Similarity	0.7706	NPC308567
Intermediate Similarity	0.7706	NPC83895
Intermediate Similarity	0.7706	NPC187761
Intermediate Similarity	0.7706	NPC187268
Intermediate Similarity	0.7706	NPC255592
Intermediate Similarity	0.7706	NPC475653
Intermediate Similarity	0.7699	NPC72813
Intermediate Similarity	0.7699	NPC474421
Intermediate Similarity	0.7699	NPC326994
Intermediate Similarity	0.7699	NPC324327
Intermediate Similarity	0.7699	NPC194620
Intermediate Similarity	0.7686	NPC473231
Intermediate Similarity	0.7685	NPC476315
Intermediate Similarity	0.7685	NPC306041
Intermediate Similarity	0.7664	NPC472198
Intermediate Similarity	0.7661	NPC112492
Intermediate Similarity	0.7661	NPC472269
Intermediate Similarity	0.7661	NPC472270
Intermediate Similarity	0.7661	NPC23020
Intermediate Similarity	0.7661	NPC470475
Intermediate Similarity	0.7661	NPC472268
Intermediate Similarity	0.7658	NPC313569
Intermediate Similarity	0.7647	NPC36831
Intermediate Similarity	0.7642	NPC470379
Intermediate Similarity	0.7642	NPC470373
Intermediate Similarity	0.7642	NPC30515
Intermediate Similarity	0.7642	NPC184463
Intermediate Similarity	0.7642	NPC472199
Intermediate Similarity	0.7632	NPC193765
Intermediate Similarity	0.7632	NPC473807
Intermediate Similarity	0.7627	NPC259306
Intermediate Similarity	0.7627	NPC470628
Intermediate Similarity	0.7627	NPC474046
Intermediate Similarity	0.7615	NPC120299
Intermediate Similarity	0.7615	NPC40812
Intermediate Similarity	0.7615	NPC475332
Intermediate Similarity	0.7615	NPC266842
Intermediate Similarity	0.7611	NPC16313
Intermediate Similarity	0.7611	NPC9303
Intermediate Similarity	0.7611	NPC475802
Intermediate Similarity	0.7607	NPC474410
Intermediate Similarity	0.7607	NPC293658
Intermediate Similarity	0.7603	NPC170084
Intermediate Similarity	0.7603	NPC473250
Intermediate Similarity	0.7603	NPC476204
Intermediate Similarity	0.7593	NPC270013
Intermediate Similarity	0.7593	NPC14961
Intermediate Similarity	0.7589	NPC197736
Intermediate Similarity	0.7583	NPC477464
Intermediate Similarity	0.7583	NPC477071
Intermediate Similarity	0.757	NPC472196
Intermediate Similarity	0.757	NPC478036
Intermediate Similarity	0.757	NPC238090
Intermediate Similarity	0.757	NPC472195
Intermediate Similarity	0.757	NPC478037
Intermediate Similarity	0.7563	NPC148417
Intermediate Similarity	0.7563	NPC136768
Intermediate Similarity	0.7563	NPC110633
Intermediate Similarity	0.7563	NPC68175
Intermediate Similarity	0.7563	NPC473590
Intermediate Similarity	0.7559	NPC316915
Intermediate Similarity	0.7547	NPC474761
Intermediate Similarity	0.7547	NPC51004
Intermediate Similarity	0.7547	NPC476004
Intermediate Similarity	0.7547	NPC177668
Intermediate Similarity	0.7542	NPC469877
Intermediate Similarity	0.7542	NPC470919
Intermediate Similarity	0.7542	NPC181145
Intermediate Similarity	0.7523	NPC279621
Intermediate Similarity	0.7523	NPC255410
Intermediate Similarity	0.7522	NPC472756
Intermediate Similarity	0.7522	NPC258532
Intermediate Similarity	0.7521	NPC302146
Intermediate Similarity	0.7521	NPC48692
Intermediate Similarity	0.7521	NPC473130
Intermediate Similarity	0.7521	NPC476150
Intermediate Similarity	0.7521	NPC476127
Intermediate Similarity	0.75	NPC159698
Intermediate Similarity	0.75	NPC83005
Intermediate Similarity	0.75	NPC472754
Intermediate Similarity	0.75	NPC238264
Intermediate Similarity	0.75	NPC5103
Intermediate Similarity	0.75	NPC477345
Intermediate Similarity	0.75	NPC44682
Intermediate Similarity	0.75	NPC470218
Intermediate Similarity	0.75	NPC149371
Intermediate Similarity	0.75	NPC115257
Intermediate Similarity	0.75	NPC161816
Intermediate Similarity	0.75	NPC471548
Intermediate Similarity	0.75	NPC81386
Intermediate Similarity	0.75	NPC475899
Intermediate Similarity	0.75	NPC474035
Intermediate Similarity	0.75	NPC477348
Intermediate Similarity	0.75	NPC195510
Intermediate Similarity	0.75	NPC311163
Intermediate Similarity	0.75	NPC13171
Intermediate Similarity	0.75	NPC163409
Intermediate Similarity	0.75	NPC45475
Intermediate Similarity	0.748	NPC41129
Intermediate Similarity	0.748	NPC256983
Intermediate Similarity	0.748	NPC231240
Intermediate Similarity	0.7479	NPC471384
Intermediate Similarity	0.7479	NPC474734
Intermediate Similarity	0.7479	NPC58448
Intermediate Similarity	0.7479	NPC189126
Intermediate Similarity	0.7479	NPC161674
Intermediate Similarity	0.7479	NPC160415
Intermediate Similarity	0.7478	NPC392
Intermediate Similarity	0.7478	NPC177524
Intermediate Similarity	0.7478	NPC475275
Intermediate Similarity	0.7478	NPC219900
Intermediate Similarity	0.7478	NPC473771
Intermediate Similarity	0.746	NPC476966
Intermediate Similarity	0.746	NPC471407
Intermediate Similarity	0.746	NPC477235
Intermediate Similarity	0.7459	NPC477463
Intermediate Similarity	0.7459	NPC470829
Intermediate Similarity	0.7459	NPC293031
Intermediate Similarity	0.7459	NPC275225
Intermediate Similarity	0.7459	NPC51099
Intermediate Similarity	0.7459	NPC68767
Intermediate Similarity	0.7459	NPC473228
Intermediate Similarity	0.7458	NPC204458
Intermediate Similarity	0.7458	NPC469454
Intermediate Similarity	0.7458	NPC189884

Drug Structure

NPD8413 OpenBabel08211713022D 62 68 0 0 1 0 0 0 0 0999 V2000 -1.7634 -2.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0249 -3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4890 -6.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3550 -6.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -1.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -6.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7569 -5.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 1.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 -0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3550 -5.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8909 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8909 -4.4183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7569 -2.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0249 0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.4181 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8080 -1.9316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8909 -1.4183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2928 -0.9183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1588 0.5817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.7569 -3.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0249 -0.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2928 0.0817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2038 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -2.9497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6229 -5.4183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5608 0.0817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7569 -0.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 1.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 -2.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6105 -3.9678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -3.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4890 -4.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 -1.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 -0.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 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 -11.6229 -4.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 0.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6229 -1.4183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 1.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0249 2.0817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -4.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -4.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 5 29 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 17 42 1 0 0 0 0 19 43 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 24 41 1 0 0 0 0 26 2 1 1 0 0 0 27 3 1 6 0 0 0 27 37 1 0 0 0 0 28 4 1 1 0 0 0 29 36 1 0 0 0 0 29 38 1 0 0 0 0 30 10 1 1 0 0 0 30 53 1 0 0 0 0 31 24 1 1 0 0 0 31 54 1 0 0 0 0 32 22 1 6 0 0 0 32 45 1 0 0 0 0 33 15 1 1 0 0 0 33 39 1 0 0 0 0 33 52 1 0 0 0 0 34 26 1 1 0 0 0 34 55 1 0 0 0 0 35 44 1 6 0 0 0 35 46 1 0 0 0 0 36 39 1 0 0 0 0 36 47 1 1 0 0 0 37 28 1 6 0 0 0 37 56 1 0 0 0 0 38 32 1 6 0 0 0 38 52 1 0 0 0 0 39 57 1 6 0 0 0 40 41 1 0 0 0 0 40 48 2 0 0 0 0 40 49 1 0 0 0 0 41 6 1 1 0 0 0 41 50 1 0 0 0 0 42 16 1 6 0 0 0 42 51 1 0 0 0 0 42 56 1 0 0 0 0 43 18 1 6 0 0 0 43 53 1 0 0 0 0 43 57 1 0 0 0 0 44 23 1 1 0 0 0 44 54 1 0 0 0 0 44 55 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 47 60 1 0 0 0 0 49 61 1 0 0 0 0 50 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000527
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6917781
ChEBI
CAS Number

Drug Properties

Molecular Weight	804.47
ALogP	-3.1942
MLogP	4.87
XLogP	2.973
HDA	13
HBD	5
Rotatable Bonds	20
TPSA	182.83
RO5 Violation	1