NPASS drugs

Drug Information

Drug ID:	NPD8171
Drug Name:	tiqueside
Molecular Formula:	C39H64O13
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-35-33(46)31(44)34(27(16-41)50-35)51-36-32(45)30(43)29(42)26(15-40)49-36/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1"
Standard InCHIKey:	GUSVHVVOABZHAH-OPZWKQDFSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8171

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	106943
0.1-0.2	87049
0.2-0.3	14404
0.3-0.4	1949
0.4-0.5	707
0.5-0.6	0
0.6-0.7	67
0.7-0.8	99
0.8-0.85	18
0.85-0.9	12
0.9-0.95	1
0.95-1	3

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC325828
High Similarity	1.0	NPC302460
High Similarity	1.0	NPC582671
High Similarity	0.9487	NPC49676
High Similarity	0.8919	NPC80795
High Similarity	0.8919	NPC190830
High Similarity	0.8919	NPC120
High Similarity	0.8919	NPC510119
High Similarity	0.8902	NPC107962
High Similarity	0.8902	NPC326879
High Similarity	0.881	NPC66056
High Similarity	0.869	NPC117397
High Similarity	0.8659	NPC469434
High Similarity	0.8642	NPC250393
High Similarity	0.8537	NPC511216
High Similarity	0.8506	NPC118995
Intermediate Similarity	0.8434	NPC107188
Intermediate Similarity	0.8235	NPC469431
Intermediate Similarity	0.8235	NPC212278
Intermediate Similarity	0.8214	NPC515301
Intermediate Similarity	0.8171	NPC469433
Intermediate Similarity	0.8171	NPC271825
Intermediate Similarity	0.8171	NPC490126
Intermediate Similarity	0.8132	NPC97700
Intermediate Similarity	0.8132	NPC184617
Intermediate Similarity	0.8132	NPC298513
Intermediate Similarity	0.8132	NPC30856
Intermediate Similarity	0.8132	NPC129683
Intermediate Similarity	0.8132	NPC178455
Intermediate Similarity	0.8132	NPC490123
Intermediate Similarity	0.8132	NPC513946
Intermediate Similarity	0.8132	NPC526835
Intermediate Similarity	0.8132	NPC532212
Intermediate Similarity	0.8043	NPC63324
Intermediate Similarity	0.7957	NPC151448
Intermediate Similarity	0.7955	NPC200386
Intermediate Similarity	0.7952	NPC234352
Intermediate Similarity	0.7952	NPC571123
Intermediate Similarity	0.7931	NPC322861
Intermediate Similarity	0.7931	NPC104001
Intermediate Similarity	0.7931	NPC6295
Intermediate Similarity	0.7931	NPC504929
Intermediate Similarity	0.7931	NPC534758
Intermediate Similarity	0.7931	NPC569771
Intermediate Similarity	0.7931	NPC577290
Intermediate Similarity	0.7882	NPC206003
Intermediate Similarity	0.7882	NPC473610
Intermediate Similarity	0.7882	NPC286134
Intermediate Similarity	0.7882	NPC7855
Intermediate Similarity	0.7831	NPC297348
Intermediate Similarity	0.7831	NPC300089
Intermediate Similarity	0.7831	NPC95876
Intermediate Similarity	0.7831	NPC300594
Intermediate Similarity	0.7831	NPC54726
Intermediate Similarity	0.7831	NPC249204
Intermediate Similarity	0.7831	NPC48339
Intermediate Similarity	0.7831	NPC75059
Intermediate Similarity	0.7831	NPC141769
Intermediate Similarity	0.7831	NPC34401
Intermediate Similarity	0.7831	NPC21904
Intermediate Similarity	0.7831	NPC477547
Intermediate Similarity	0.7778	NPC581057
Intermediate Similarity	0.7738	NPC244757
Intermediate Similarity	0.7614	NPC98408
Intermediate Similarity	0.7614	NPC319716
Intermediate Similarity	0.7614	NPC215090
Intermediate Similarity	0.7586	NPC19400
Intermediate Similarity	0.7586	NPC493510
Intermediate Similarity	0.7582	NPC120955
Intermediate Similarity	0.7582	NPC137136
Intermediate Similarity	0.7558	NPC529499
Intermediate Similarity	0.7551	NPC10151
Intermediate Similarity	0.7551	NPC79122
Intermediate Similarity	0.7551	NPC132080
Intermediate Similarity	0.7551	NPC116527
Intermediate Similarity	0.7551	NPC490124
Intermediate Similarity	0.7551	NPC498492
Intermediate Similarity	0.7551	NPC522713
Intermediate Similarity	0.7473	NPC302398
Intermediate Similarity	0.7442	NPC244357
Intermediate Similarity	0.7442	NPC477451
Intermediate Similarity	0.7419	NPC132487
Intermediate Similarity	0.7419	NPC92890
Intermediate Similarity	0.74	NPC310275
Intermediate Similarity	0.7386	NPC211354
Intermediate Similarity	0.7386	NPC516707
Intermediate Similarity	0.7363	NPC160426
Intermediate Similarity	0.7356	NPC194630
Intermediate Similarity	0.7356	NPC18345
Intermediate Similarity	0.7333	NPC194741
Intermediate Similarity	0.7333	NPC136730
Intermediate Similarity	0.7333	NPC93799
Intermediate Similarity	0.7333	NPC328506
Intermediate Similarity	0.732	NPC475625
Intermediate Similarity	0.732	NPC323840
Intermediate Similarity	0.732	NPC116756
Intermediate Similarity	0.732	NPC267179
Intermediate Similarity	0.732	NPC549143
Intermediate Similarity	0.7317	NPC589445
Intermediate Similarity	0.7294	NPC119300
Intermediate Similarity	0.7294	NPC546690
Intermediate Similarity	0.7294	NPC589835
Intermediate Similarity	0.7283	NPC475351
Intermediate Similarity	0.7283	NPC230960
Intermediate Similarity	0.7283	NPC121509
Intermediate Similarity	0.7283	NPC104668
Intermediate Similarity	0.7283	NPC177206
Intermediate Similarity	0.7263	NPC297400
Intermediate Similarity	0.7253	NPC13445
Intermediate Similarity	0.7253	NPC75512
Intermediate Similarity	0.7253	NPC183994
Intermediate Similarity	0.7245	NPC232037
Intermediate Similarity	0.7229	NPC567832
Intermediate Similarity	0.7204	NPC107811
Intermediate Similarity	0.7195	NPC490125
Intermediate Similarity	0.7191	NPC257342
Intermediate Similarity	0.7176	NPC485594
Intermediate Similarity	0.7176	NPC581388
Intermediate Similarity	0.7172	NPC470864
Intermediate Similarity	0.7159	NPC234684
Intermediate Similarity	0.7143	NPC470432
Intermediate Similarity	0.7143	NPC309958
Intermediate Similarity	0.7143	NPC36514
Intermediate Similarity	0.7143	NPC230507
Intermediate Similarity	0.7143	NPC8526
Intermediate Similarity	0.7143	NPC99882
Intermediate Similarity	0.7143	NPC31605
Intermediate Similarity	0.7143	NPC235237
Intermediate Similarity	0.7143	NPC521503
Intermediate Similarity	0.7128	NPC222910
Intermediate Similarity	0.7128	NPC506033
Intermediate Similarity	0.7097	NPC56142
Intermediate Similarity	0.7011	NPC177834
Remote Similarity	0.6989	NPC515030
Remote Similarity	0.6979	NPC513822
Remote Similarity	0.6947	NPC553360
Remote Similarity	0.6923	NPC35074
Remote Similarity	0.6923	NPC568159
Remote Similarity	0.6907	NPC128572
Remote Similarity	0.6907	NPC580530
Remote Similarity	0.6889	NPC283681
Remote Similarity	0.6889	NPC500986
Remote Similarity	0.6875	NPC477809
Remote Similarity	0.6875	NPC509054
Remote Similarity	0.6869	NPC89635
Remote Similarity	0.6869	NPC538418
Remote Similarity	0.6863	NPC233433
Remote Similarity	0.6863	NPC318995
Remote Similarity	0.6863	NPC204295
Remote Similarity	0.6854	NPC508217
Remote Similarity	0.6848	NPC180256
Remote Similarity	0.6842	NPC251132
Remote Similarity	0.6842	NPC206386
Remote Similarity	0.6842	NPC179829
Remote Similarity	0.6842	NPC170138
Remote Similarity	0.6842	NPC512034
Remote Similarity	0.6827	NPC470866
Remote Similarity	0.6824	NPC188639
Remote Similarity	0.6813	NPC73113
Remote Similarity	0.6813	NPC191544
Remote Similarity	0.6813	NPC575105
Remote Similarity	0.6804	NPC523113
Remote Similarity	0.68	NPC242770
Remote Similarity	0.68	NPC204025
Remote Similarity	0.68	NPC569845
Remote Similarity	0.6774	NPC125324
Remote Similarity	0.6774	NPC302025
Remote Similarity	0.6768	NPC115165
Remote Similarity	0.6768	NPC244591
Remote Similarity	0.6768	NPC27060
Remote Similarity	0.6768	NPC55154
Remote Similarity	0.6768	NPC490128
Remote Similarity	0.6768	NPC501777
Remote Similarity	0.6768	NPC508024
Remote Similarity	0.6768	NPC520031
Remote Similarity	0.6768	NPC565798
Remote Similarity	0.6705	NPC75870
Remote Similarity	0.6705	NPC181845
Remote Similarity	0.6705	NPC183064
Remote Similarity	0.6705	NPC285044
Remote Similarity	0.6705	NPC329406
Remote Similarity	0.6703	NPC121453
Remote Similarity	0.6703	NPC494598
Remote Similarity	0.6702	NPC87054
Remote Similarity	0.6702	NPC195297
Remote Similarity	0.6667	NPC286376
Remote Similarity	0.6667	NPC253301
Remote Similarity	0.6633	NPC6806
Remote Similarity	0.6633	NPC531283
Remote Similarity	0.663	NPC306169
Remote Similarity	0.663	NPC95512
Remote Similarity	0.6604	NPC47814
Remote Similarity	0.6604	NPC57143
Remote Similarity	0.6602	NPC83137
Remote Similarity	0.66	NPC184608
Remote Similarity	0.66	NPC180377
Remote Similarity	0.66	NPC41590
Remote Similarity	0.66	NPC573356
Remote Similarity	0.6598	NPC475643
Remote Similarity	0.6596	NPC298107

Drug Structure

NPD8171 OpenBabel08211713002D 59 66 0 0 1 0 0 0 0 0999 V2000 2.6461 9.9140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 6.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 2.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5529 4.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 3.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 9.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 3.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 1.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 3.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 8.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 5.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6461 8.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 9.0480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5529 6.4024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6129 1.9099 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4319 0.1874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7995 3.7370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2117 2.9280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3927 4.6506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0563 6.2332 0.0000 C 0 0 1 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8097 5.7332 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6184 2.0145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6018 4.7551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1461 7.3159 0.0000 C 0 0 1 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 7.3159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 -2.5981 0.5000 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 0.1516 7.2114 0.0000 O 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 -0.0000 2.0000 0.0000 H 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 3.4641 -1.0000 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 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 1 1 1 0 0 0 19 28 1 0 0 0 0 19 39 1 1 0 0 0 20 37 1 6 0 0 0 21 48 1 6 0 0 0 22 6 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 37 1 6 0 0 0 24 38 1 6 0 0 0 25 14 1 6 0 0 0 25 28 1 0 0 0 0 25 52 1 0 0 0 0 26 15 1 6 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 16 1 6 0 0 0 27 34 1 0 0 0 0 27 50 1 0 0 0 0 28 38 1 6 0 0 0 29 30 1 0 0 0 0 29 42 1 1 0 0 0 30 32 1 0 0 0 0 30 43 1 6 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 44 1 6 0 0 0 32 36 1 0 0 0 0 32 45 1 1 0 0 0 33 35 1 0 0 0 0 33 46 1 1 0 0 0 34 51 1 1 0 0 0 35 48 1 6 0 0 0 35 50 1 0 0 0 0 36 49 1 0 0 0 0 36 51 1 6 0 0 0 37 3 1 6 0 0 0 38 4 1 6 0 0 0 39 12 1 6 0 0 0 39 47 1 0 0 0 0 39 52 1 0 0 0 0 40 53 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006563
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	740.43
ALogP	-3.153
MLogP	4.32
XLogP	4.232
HDA	13
HBD	7
Rotatable Bonds	17
TPSA	196.99
RO5 Violation	2