NPASS drugs

Drug Information

Drug ID:	NPD7899
Drug Name:
Molecular Formula:	C34H50O12
Canonical SMILES:	CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)/C(=CC)/C)C(=C2[C@H]1[C@@](C)(OC(=O)C)C[C@@H]([C@]1([C@H]2OC(=O)[C@@]1(C)O)O)OC(=O)CCC)C
Standard InCHI:	InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
Standard InCHIKey:	IXFPJGBNCFXKPI-FSIHEZPISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7899

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	156
0.1-0.2	867
0.2-0.3	2963
0.3-0.4	5541
0.4-0.5	10765
0.5-0.6	5580
0.6-0.7	3721
0.7-0.8	1156
0.8-0.85	121
0.85-0.9	19
0.9-0.95	0
0.95-1	1

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	NPC26617
High Similarity	0.875	NPC223450
High Similarity	0.8738	NPC475871
High Similarity	0.8738	NPC475945
High Similarity	0.8725	NPC474742
High Similarity	0.8687	NPC477131
High Similarity	0.8679	NPC477102
High Similarity	0.8654	NPC474741
High Similarity	0.8654	NPC100487
High Similarity	0.8641	NPC86077
High Similarity	0.8641	NPC474747
High Similarity	0.8614	NPC474313
High Similarity	0.8598	NPC477103
High Similarity	0.8571	NPC243998
High Similarity	0.8544	NPC150923
High Similarity	0.85	NPC323008
High Similarity	0.85	NPC470010
High Similarity	0.85	NPC262133
High Similarity	0.85	NPC198853
High Similarity	0.85	NPC470013
Intermediate Similarity	0.8485	NPC133698
Intermediate Similarity	0.8476	NPC203659
Intermediate Similarity	0.8462	NPC149371
Intermediate Similarity	0.8426	NPC257240
Intermediate Similarity	0.8416	NPC304886
Intermediate Similarity	0.8416	NPC475900
Intermediate Similarity	0.8416	NPC67584
Intermediate Similarity	0.84	NPC476300
Intermediate Similarity	0.8381	NPC110989
Intermediate Similarity	0.8381	NPC475873
Intermediate Similarity	0.8365	NPC474339
Intermediate Similarity	0.8365	NPC47880
Intermediate Similarity	0.8365	NPC164598
Intermediate Similarity	0.835	NPC471144
Intermediate Similarity	0.8333	NPC213078
Intermediate Similarity	0.8333	NPC476009
Intermediate Similarity	0.8317	NPC127019
Intermediate Similarity	0.8304	NPC471146
Intermediate Similarity	0.8304	NPC471145
Intermediate Similarity	0.83	NPC131209
Intermediate Similarity	0.8288	NPC67290
Intermediate Similarity	0.8288	NPC138303
Intermediate Similarity	0.8288	NPC133677
Intermediate Similarity	0.8286	NPC225353
Intermediate Similarity	0.8273	NPC95290
Intermediate Similarity	0.8273	NPC189338
Intermediate Similarity	0.8269	NPC70865
Intermediate Similarity	0.8252	NPC170143
Intermediate Similarity	0.8252	NPC213947
Intermediate Similarity	0.8252	NPC161493
Intermediate Similarity	0.8252	NPC108475
Intermediate Similarity	0.8241	NPC308191
Intermediate Similarity	0.8235	NPC52044
Intermediate Similarity	0.8235	NPC36954
Intermediate Similarity	0.8235	NPC213698
Intermediate Similarity	0.823	NPC475401
Intermediate Similarity	0.8224	NPC54737
Intermediate Similarity	0.8224	NPC44004
Intermediate Similarity	0.8218	NPC135776
Intermediate Similarity	0.8218	NPC475788
Intermediate Similarity	0.8208	NPC124881
Intermediate Similarity	0.8208	NPC4620
Intermediate Similarity	0.8208	NPC472755
Intermediate Similarity	0.82	NPC51004
Intermediate Similarity	0.8198	NPC106395
Intermediate Similarity	0.8198	NPC46269
Intermediate Similarity	0.819	NPC171759
Intermediate Similarity	0.8182	NPC91248
Intermediate Similarity	0.8182	NPC287311
Intermediate Similarity	0.8165	NPC59489
Intermediate Similarity	0.8165	NPC139838
Intermediate Similarity	0.8158	NPC477092
Intermediate Similarity	0.8155	NPC24956
Intermediate Similarity	0.8155	NPC18019
Intermediate Similarity	0.8148	NPC477513
Intermediate Similarity	0.8142	NPC475323
Intermediate Similarity	0.8142	NPC475305
Intermediate Similarity	0.8131	NPC475676
Intermediate Similarity	0.8131	NPC472756
Intermediate Similarity	0.8131	NPC220964
Intermediate Similarity	0.812	NPC144625
Intermediate Similarity	0.8119	NPC475925
Intermediate Similarity	0.8119	NPC184063
Intermediate Similarity	0.8119	NPC30515
Intermediate Similarity	0.8119	NPC184463
Intermediate Similarity	0.8113	NPC471148
Intermediate Similarity	0.8113	NPC472754
Intermediate Similarity	0.8108	NPC123855
Intermediate Similarity	0.8108	NPC76550
Intermediate Similarity	0.8108	NPC138757
Intermediate Similarity	0.8108	NPC258711
Intermediate Similarity	0.8108	NPC35069
Intermediate Similarity	0.81	NPC307411
Intermediate Similarity	0.8077	NPC471150
Intermediate Similarity	0.8077	NPC311904
Intermediate Similarity	0.8073	NPC327286
Intermediate Similarity	0.8073	NPC55972
Intermediate Similarity	0.8073	NPC117604
Intermediate Similarity	0.8073	NPC169888
Intermediate Similarity	0.807	NPC475372
Intermediate Similarity	0.807	NPC288679
Intermediate Similarity	0.8058	NPC224689
Intermediate Similarity	0.8058	NPC472873
Intermediate Similarity	0.8058	NPC170120
Intermediate Similarity	0.8058	NPC163228
Intermediate Similarity	0.8056	NPC16313
Intermediate Similarity	0.8056	NPC179891
Intermediate Similarity	0.8056	NPC9303
Intermediate Similarity	0.8039	NPC469645
Intermediate Similarity	0.8039	NPC475912
Intermediate Similarity	0.8039	NPC469692
Intermediate Similarity	0.8039	NPC179746
Intermediate Similarity	0.8039	NPC81419
Intermediate Similarity	0.8037	NPC473148
Intermediate Similarity	0.8034	NPC469352
Intermediate Similarity	0.8034	NPC129992
Intermediate Similarity	0.8034	NPC473802
Intermediate Similarity	0.802	NPC19087
Intermediate Similarity	0.802	NPC37607
Intermediate Similarity	0.802	NPC301969
Intermediate Similarity	0.8019	NPC46998
Intermediate Similarity	0.8019	NPC110443
Intermediate Similarity	0.8019	NPC185141
Intermediate Similarity	0.8019	NPC15993
Intermediate Similarity	0.8019	NPC472753
Intermediate Similarity	0.8019	NPC128733
Intermediate Similarity	0.8019	NPC133907
Intermediate Similarity	0.8	NPC20339
Intermediate Similarity	0.8	NPC161855
Intermediate Similarity	0.8	NPC187268
Intermediate Similarity	0.8	NPC312536
Intermediate Similarity	0.8	NPC233551
Intermediate Similarity	0.8	NPC79549
Intermediate Similarity	0.8	NPC280621
Intermediate Similarity	0.8	NPC48338
Intermediate Similarity	0.8	NPC15218
Intermediate Similarity	0.8	NPC13071
Intermediate Similarity	0.8	NPC40376
Intermediate Similarity	0.8	NPC21208
Intermediate Similarity	0.8	NPC38154
Intermediate Similarity	0.8	NPC221615
Intermediate Similarity	0.7982	NPC194620
Intermediate Similarity	0.7982	NPC72813
Intermediate Similarity	0.7982	NPC326994
Intermediate Similarity	0.7982	NPC474421
Intermediate Similarity	0.7982	NPC473911
Intermediate Similarity	0.7982	NPC324327
Intermediate Similarity	0.7981	NPC76862
Intermediate Similarity	0.7981	NPC158416
Intermediate Similarity	0.7981	NPC230800
Intermediate Similarity	0.7981	NPC470883
Intermediate Similarity	0.7981	NPC476315
Intermediate Similarity	0.7981	NPC279621
Intermediate Similarity	0.7981	NPC39859
Intermediate Similarity	0.798	NPC304558
Intermediate Similarity	0.798	NPC469483
Intermediate Similarity	0.798	NPC64153
Intermediate Similarity	0.7966	NPC473709
Intermediate Similarity	0.7966	NPC473919
Intermediate Similarity	0.7961	NPC121825
Intermediate Similarity	0.7961	NPC167219
Intermediate Similarity	0.7946	NPC475277
Intermediate Similarity	0.7946	NPC477093
Intermediate Similarity	0.7946	NPC473522
Intermediate Similarity	0.7944	NPC183571
Intermediate Similarity	0.7944	NPC324017
Intermediate Similarity	0.7944	NPC320019
Intermediate Similarity	0.7941	NPC12172
Intermediate Similarity	0.7941	NPC208886
Intermediate Similarity	0.7925	NPC186861
Intermediate Similarity	0.7925	NPC288876
Intermediate Similarity	0.7925	NPC475949
Intermediate Similarity	0.7921	NPC4986
Intermediate Similarity	0.7921	NPC14901
Intermediate Similarity	0.7921	NPC38392
Intermediate Similarity	0.7921	NPC215556
Intermediate Similarity	0.7921	NPC32922
Intermediate Similarity	0.7921	NPC130359
Intermediate Similarity	0.7909	NPC474664
Intermediate Similarity	0.7909	NPC233379
Intermediate Similarity	0.7909	NPC14862
Intermediate Similarity	0.7905	NPC40812
Intermediate Similarity	0.7905	NPC477949
Intermediate Similarity	0.7905	NPC471140
Intermediate Similarity	0.7905	NPC181151
Intermediate Similarity	0.7905	NPC471462
Intermediate Similarity	0.79	NPC178215
Intermediate Similarity	0.7899	NPC471939
Intermediate Similarity	0.789	NPC475802
Intermediate Similarity	0.789	NPC291643
Intermediate Similarity	0.789	NPC166115
Intermediate Similarity	0.7885	NPC14961
Intermediate Similarity	0.7885	NPC270013
Intermediate Similarity	0.7885	NPC220221
Intermediate Similarity	0.7885	NPC471142
Intermediate Similarity	0.7885	NPC471141
Intermediate Similarity	0.7885	NPC475659
Intermediate Similarity	0.787	NPC474165
Intermediate Similarity	0.787	NPC69171
Intermediate Similarity	0.7869	NPC180902

Drug Structure

NPD7899 OpenBabel08211712032D 48 50 0 0 1 0 0 0 0 0999 V2000 -8.9870 -3.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 4.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 -3.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 1.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4757 0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6780 -2.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4133 -3.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -2.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3908 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4127 -1.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 -0.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 2.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 -2.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5111 -1.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 2.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0299 0.9996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0480 2.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8165 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 0.5653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3771 -0.5174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1692 0.4608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8001 -0.5998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3952 -1.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 1.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8177 -0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8724 3.8316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 2.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4856 1.7392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 -2.5064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -2.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 -0.7689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 0.9654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 1.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -0.9241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 -1.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 2.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4568 -0.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2272 1.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 10 16 1 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 30 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 35 2 0 0 0 0 21 46 1 0 0 0 0 22 34 1 6 0 0 0 22 42 1 0 0 0 0 23 36 2 0 0 0 0 23 42 1 0 0 0 0 24 37 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 44 1 6 0 0 0 28 43 1 1 0 0 0 29 34 1 1 0 0 0 29 45 1 0 0 0 0 30 38 2 0 0 0 0 30 44 1 0 0 0 0 31 33 1 0 0 0 0 31 39 2 0 0 0 0 31 45 1 0 0 0 0 32 7 1 6 0 0 0 32 46 1 0 0 0 0 33 34 1 6 0 0 0 33 40 1 0 0 0 0 34 41 1 1 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014889
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	446378
ChEBI
CAS Number

Drug Properties

Molecular Weight	650.33
ALogP	-0.8057
MLogP	3.88
XLogP	5.102
HDA	12
HBD	2
Rotatable Bonds	27
TPSA	171.96
RO5 Violation	3