NPASS drugs

Drug Information

Drug ID:	NPD5698
Drug Name:
Molecular Formula:	C23H30O6S
Canonical SMILES:	CCOc1ccc(cc1)Cc1cc(c(cc1C)OC)[C@@H]1S[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:	InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
Standard InCHIKey:	WHSOLWOTCHFFBK-ZQGJOIPISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5698

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	249
0.1-0.2	1169
0.2-0.3	2469
0.3-0.4	6440
0.4-0.5	7151
0.5-0.6	2852
0.6-0.7	7670
0.7-0.8	2741
0.8-0.85	148
0.85-0.9	1
0.9-0.95	0
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	0.8601	NPC265075
Intermediate Similarity	0.8462	NPC32630
Intermediate Similarity	0.8425	NPC473845
Intermediate Similarity	0.8417	NPC470727
Intermediate Similarity	0.8394	NPC470724
Intermediate Similarity	0.8378	NPC474397
Intermediate Similarity	0.8357	NPC103799
Intermediate Similarity	0.8333	NPC186889
Intermediate Similarity	0.8322	NPC234952
Intermediate Similarity	0.8322	NPC472800
Intermediate Similarity	0.8321	NPC470726
Intermediate Similarity	0.8311	NPC233980
Intermediate Similarity	0.831	NPC473107
Intermediate Similarity	0.8298	NPC230219
Intermediate Similarity	0.8288	NPC186033
Intermediate Similarity	0.8286	NPC196193
Intermediate Similarity	0.8273	NPC274717
Intermediate Similarity	0.8252	NPC473413
Intermediate Similarity	0.8239	NPC263064
Intermediate Similarity	0.8239	NPC26394
Intermediate Similarity	0.8227	NPC160623
Intermediate Similarity	0.8201	NPC469386
Intermediate Similarity	0.8194	NPC10737
Intermediate Similarity	0.8194	NPC263367
Intermediate Similarity	0.8194	NPC177160
Intermediate Similarity	0.8194	NPC477939
Intermediate Similarity	0.8194	NPC209985
Intermediate Similarity	0.8194	NPC54743
Intermediate Similarity	0.8194	NPC470802
Intermediate Similarity	0.8194	NPC29799
Intermediate Similarity	0.8194	NPC156502
Intermediate Similarity	0.8188	NPC81641
Intermediate Similarity	0.8182	NPC117048
Intermediate Similarity	0.8182	NPC478085
Intermediate Similarity	0.8182	NPC124085
Intermediate Similarity	0.8176	NPC50250
Intermediate Similarity	0.8176	NPC473108
Intermediate Similarity	0.817	NPC150670
Intermediate Similarity	0.8156	NPC11089
Intermediate Similarity	0.8143	NPC53986
Intermediate Similarity	0.8143	NPC38664
Intermediate Similarity	0.8129	NPC276212
Intermediate Similarity	0.8125	NPC61946
Intermediate Similarity	0.8125	NPC79957
Intermediate Similarity	0.8121	NPC221318
Intermediate Similarity	0.8112	NPC85435
Intermediate Similarity	0.8112	NPC92805
Intermediate Similarity	0.8112	NPC11060
Intermediate Similarity	0.8108	NPC258083
Intermediate Similarity	0.8105	NPC474442
Intermediate Similarity	0.8102	NPC152946
Intermediate Similarity	0.8099	NPC207892
Intermediate Similarity	0.8099	NPC118114
Intermediate Similarity	0.8099	NPC300875
Intermediate Similarity	0.8099	NPC17343
Intermediate Similarity	0.8099	NPC196765
Intermediate Similarity	0.8099	NPC206224
Intermediate Similarity	0.8099	NPC150011
Intermediate Similarity	0.8099	NPC236014
Intermediate Similarity	0.8099	NPC280653
Intermediate Similarity	0.8099	NPC129106
Intermediate Similarity	0.8099	NPC164574
Intermediate Similarity	0.8099	NPC268917
Intermediate Similarity	0.8099	NPC228369
Intermediate Similarity	0.8099	NPC12875
Intermediate Similarity	0.8099	NPC129784
Intermediate Similarity	0.8099	NPC476166
Intermediate Similarity	0.8095	NPC210192
Intermediate Similarity	0.8095	NPC71046
Intermediate Similarity	0.8092	NPC158784
Intermediate Similarity	0.8085	NPC93962
Intermediate Similarity	0.8085	NPC472797
Intermediate Similarity	0.8085	NPC16577
Intermediate Similarity	0.8085	NPC5851
Intermediate Similarity	0.8085	NPC86030
Intermediate Similarity	0.8082	NPC475836
Intermediate Similarity	0.8082	NPC70682
Intermediate Similarity	0.8082	NPC260741
Intermediate Similarity	0.8079	NPC473876
Intermediate Similarity	0.8069	NPC3049
Intermediate Similarity	0.8069	NPC20829
Intermediate Similarity	0.8069	NPC262585
Intermediate Similarity	0.8069	NPC126101
Intermediate Similarity	0.8069	NPC18189
Intermediate Similarity	0.8069	NPC16435
Intermediate Similarity	0.8069	NPC327735
Intermediate Similarity	0.8069	NPC306441
Intermediate Similarity	0.8067	NPC215678
Intermediate Similarity	0.8067	NPC274454
Intermediate Similarity	0.8058	NPC103420
Intermediate Similarity	0.8058	NPC76119
Intermediate Similarity	0.8058	NPC4286
Intermediate Similarity	0.8058	NPC105031
Intermediate Similarity	0.8058	NPC293801
Intermediate Similarity	0.8058	NPC102540
Intermediate Similarity	0.8058	NPC188022
Intermediate Similarity	0.8058	NPC285040
Intermediate Similarity	0.8058	NPC17809
Intermediate Similarity	0.8056	NPC184269
Intermediate Similarity	0.8056	NPC311256
Intermediate Similarity	0.8056	NPC193026
Intermediate Similarity	0.8056	NPC187616
Intermediate Similarity	0.8056	NPC16485
Intermediate Similarity	0.8056	NPC49603
Intermediate Similarity	0.8054	NPC471667
Intermediate Similarity	0.8054	NPC217635
Intermediate Similarity	0.8054	NPC79429
Intermediate Similarity	0.8054	NPC164183
Intermediate Similarity	0.8054	NPC469795
Intermediate Similarity	0.8042	NPC13005
Intermediate Similarity	0.8042	NPC472798
Intermediate Similarity	0.8042	NPC18842
Intermediate Similarity	0.8039	NPC302915
Intermediate Similarity	0.8039	NPC2745
Intermediate Similarity	0.8028	NPC470225
Intermediate Similarity	0.8028	NPC27187
Intermediate Similarity	0.8028	NPC143483
Intermediate Similarity	0.8014	NPC87224
Intermediate Similarity	0.8014	NPC134260
Intermediate Similarity	0.8014	NPC223912
Intermediate Similarity	0.8014	NPC311293
Intermediate Similarity	0.8014	NPC148366
Intermediate Similarity	0.8014	NPC477938
Intermediate Similarity	0.8014	NPC252307
Intermediate Similarity	0.8014	NPC474178
Intermediate Similarity	0.8014	NPC474687
Intermediate Similarity	0.8014	NPC245826
Intermediate Similarity	0.8014	NPC72529
Intermediate Similarity	0.8014	NPC222572
Intermediate Similarity	0.8013	NPC153182
Intermediate Similarity	0.8013	NPC174251
Intermediate Similarity	0.8	NPC470356
Intermediate Similarity	0.8	NPC230479
Intermediate Similarity	0.8	NPC474206
Intermediate Similarity	0.8	NPC112246
Intermediate Similarity	0.8	NPC234333
Intermediate Similarity	0.8	NPC151224
Intermediate Similarity	0.8	NPC476301
Intermediate Similarity	0.8	NPC283049
Intermediate Similarity	0.8	NPC94750
Intermediate Similarity	0.8	NPC50315
Intermediate Similarity	0.8	NPC469557
Intermediate Similarity	0.8	NPC43508
Intermediate Similarity	0.8	NPC121812
Intermediate Similarity	0.8	NPC112939
Intermediate Similarity	0.8	NPC164787
Intermediate Similarity	0.8	NPC26879
Intermediate Similarity	0.8	NPC47398
Intermediate Similarity	0.8	NPC260898
Intermediate Similarity	0.7987	NPC157783
Intermediate Similarity	0.7987	NPC160196
Intermediate Similarity	0.7987	NPC325860
Intermediate Similarity	0.7986	NPC61685
Intermediate Similarity	0.7986	NPC86502
Intermediate Similarity	0.7986	NPC94276
Intermediate Similarity	0.7986	NPC134195
Intermediate Similarity	0.7986	NPC246648
Intermediate Similarity	0.7986	NPC109822
Intermediate Similarity	0.7986	NPC197351
Intermediate Similarity	0.7986	NPC469610
Intermediate Similarity	0.7986	NPC106914
Intermediate Similarity	0.7974	NPC195561
Intermediate Similarity	0.7973	NPC471414
Intermediate Similarity	0.7973	NPC263261
Intermediate Similarity	0.7973	NPC471389
Intermediate Similarity	0.7973	NPC87725
Intermediate Similarity	0.7973	NPC35216
Intermediate Similarity	0.7973	NPC76871
Intermediate Similarity	0.7972	NPC164804
Intermediate Similarity	0.7972	NPC8899
Intermediate Similarity	0.7972	NPC271945
Intermediate Similarity	0.7972	NPC181497
Intermediate Similarity	0.7972	NPC244888
Intermediate Similarity	0.7972	NPC162801
Intermediate Similarity	0.7972	NPC118683
Intermediate Similarity	0.7972	NPC211413
Intermediate Similarity	0.7972	NPC68205
Intermediate Similarity	0.7972	NPC293203
Intermediate Similarity	0.7971	NPC71090
Intermediate Similarity	0.7971	NPC150026
Intermediate Similarity	0.7971	NPC188997
Intermediate Similarity	0.7962	NPC46067
Intermediate Similarity	0.7961	NPC212142
Intermediate Similarity	0.7959	NPC471388
Intermediate Similarity	0.7959	NPC184613
Intermediate Similarity	0.7959	NPC183781
Intermediate Similarity	0.7958	NPC472795
Intermediate Similarity	0.7958	NPC472796
Intermediate Similarity	0.7956	NPC129176
Intermediate Similarity	0.7947	NPC471608
Intermediate Similarity	0.7945	NPC302701
Intermediate Similarity	0.7945	NPC230734
Intermediate Similarity	0.7945	NPC248727
Intermediate Similarity	0.7945	NPC270456
Intermediate Similarity	0.7945	NPC68292
Intermediate Similarity	0.7945	NPC227503
Intermediate Similarity	0.7945	NPC269091
Intermediate Similarity	0.7945	NPC265433
Intermediate Similarity	0.7945	NPC474639
Intermediate Similarity	0.7945	NPC162659

Drug Structure

NPD5698 OpenBabel08211708292D 34 36 0 0 1 0 0 0 0 0999 V2000 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 18 28 1 0 0 0 0 19 12 1 1 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 6 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 22 23 1 0 0 0 0 22 27 1 6 0 0 0 23 17 1 1 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL003772
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11988953
ChEBI
CAS Number

Drug Properties

Molecular Weight	434.18
ALogP	-0.246
MLogP	3.22
XLogP	4.369
HDA	4
HBD	4
Rotatable Bonds	14
TPSA	124.68
RO5 Violation	0