NPASS drugs

Drug Information

Drug ID:	NPD8170
Drug Name:
Molecular Formula:	C39H62O14
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3C(=O)C[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/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22+,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1"
Standard InCHIKey:	VWMZIGBYZQUQOA-QEEMJVPDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8170

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	96249
0.1-0.2	98600
0.2-0.3	14154
0.3-0.4	1750
0.4-0.5	558
0.5-0.6	43
0.6-0.7	133
0.7-0.8	21
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8353	NPC325828
Intermediate Similarity	0.8353	NPC302460
Intermediate Similarity	0.8353	NPC582671
Intermediate Similarity	0.7978	NPC49676
Intermediate Similarity	0.7717	NPC469431
Intermediate Similarity	0.7717	NPC212278
Intermediate Similarity	0.7527	NPC107962
Intermediate Similarity	0.7527	NPC326879
Intermediate Similarity	0.7474	NPC66056
Intermediate Similarity	0.7412	NPC80795
Intermediate Similarity	0.7412	NPC190830
Intermediate Similarity	0.7412	NPC120
Intermediate Similarity	0.7412	NPC510119
Intermediate Similarity	0.7391	NPC511216
Intermediate Similarity	0.7368	NPC117397
Intermediate Similarity	0.7312	NPC469434
Intermediate Similarity	0.7283	NPC250393
Intermediate Similarity	0.7245	NPC118995
Intermediate Similarity	0.7128	NPC107188
Intermediate Similarity	0.7065	NPC469433
Intermediate Similarity	0.7065	NPC490126
Intermediate Similarity	0.7059	NPC63324
Intermediate Similarity	0.7	NPC132487
Intermediate Similarity	0.7	NPC92890
Remote Similarity	0.6961	NPC97700
Remote Similarity	0.6961	NPC184617
Remote Similarity	0.6961	NPC298513
Remote Similarity	0.6961	NPC30856
Remote Similarity	0.6961	NPC129683
Remote Similarity	0.6961	NPC178455
Remote Similarity	0.6961	NPC490123
Remote Similarity	0.6961	NPC513946
Remote Similarity	0.6961	NPC526835
Remote Similarity	0.6961	NPC532212
Remote Similarity	0.6947	NPC515301
Remote Similarity	0.6882	NPC271825
Remote Similarity	0.6848	NPC119300
Remote Similarity	0.6848	NPC546690
Remote Similarity	0.6848	NPC589835
Remote Similarity	0.6827	NPC151448
Remote Similarity	0.6804	NPC98408
Remote Similarity	0.6804	NPC319716
Remote Similarity	0.6804	NPC215090
Remote Similarity	0.6768	NPC200386
Remote Similarity	0.6735	NPC322861
Remote Similarity	0.6735	NPC104001
Remote Similarity	0.6735	NPC6295
Remote Similarity	0.6735	NPC504929
Remote Similarity	0.6735	NPC534758
Remote Similarity	0.6735	NPC569771
Remote Similarity	0.6735	NPC577290
Remote Similarity	0.6702	NPC234352
Remote Similarity	0.6702	NPC571123
Remote Similarity	0.6667	NPC206003
Remote Similarity	0.6667	NPC473610
Remote Similarity	0.6667	NPC286134
Remote Similarity	0.6667	NPC7855
Remote Similarity	0.6634	NPC120955
Remote Similarity	0.6634	NPC137136
Remote Similarity	0.6634	NPC581057
Remote Similarity	0.6596	NPC297348
Remote Similarity	0.6596	NPC300089
Remote Similarity	0.6596	NPC95876
Remote Similarity	0.6596	NPC300594
Remote Similarity	0.6596	NPC54726
Remote Similarity	0.6596	NPC249204
Remote Similarity	0.6596	NPC48339
Remote Similarity	0.6596	NPC75059
Remote Similarity	0.6596	NPC141769
Remote Similarity	0.6596	NPC34401
Remote Similarity	0.6596	NPC21904
Remote Similarity	0.6596	NPC477547
Remote Similarity	0.6535	NPC121509
Remote Similarity	0.6535	NPC302398
Remote Similarity	0.6526	NPC244757
Remote Similarity	0.6514	NPC233433
Remote Similarity	0.6514	NPC10151
Remote Similarity	0.6514	NPC79122
Remote Similarity	0.6514	NPC132080
Remote Similarity	0.6514	NPC116527
Remote Similarity	0.6514	NPC318995
Remote Similarity	0.6514	NPC204295
Remote Similarity	0.6514	NPC490124
Remote Similarity	0.6514	NPC498492
Remote Similarity	0.6514	NPC522713
Remote Similarity	0.6429	NPC19400
Remote Similarity	0.6429	NPC493510
Remote Similarity	0.64	NPC470432
Remote Similarity	0.64	NPC36514
Remote Similarity	0.64	NPC230507
Remote Similarity	0.64	NPC8526
Remote Similarity	0.64	NPC31605
Remote Similarity	0.64	NPC136730
Remote Similarity	0.64	NPC93799
Remote Similarity	0.64	NPC235237
Remote Similarity	0.64	NPC328506
Remote Similarity	0.64	NPC521503
Remote Similarity	0.6396	NPC310275
Remote Similarity	0.6392	NPC194630
Remote Similarity	0.6392	NPC18345
Remote Similarity	0.6392	NPC529499
Remote Similarity	0.6373	NPC230960
Remote Similarity	0.6373	NPC104668
Remote Similarity	0.6339	NPC286376
Remote Similarity	0.6304	NPC589445
Remote Similarity	0.6296	NPC475625
Remote Similarity	0.6296	NPC323840
Remote Similarity	0.6296	NPC116756
Remote Similarity	0.6296	NPC267179
Remote Similarity	0.6296	NPC549143
Remote Similarity	0.6289	NPC244357
Remote Similarity	0.6289	NPC477451
Remote Similarity	0.6283	NPC47814
Remote Similarity	0.6283	NPC57143
Remote Similarity	0.6275	NPC160426
Remote Similarity	0.6263	NPC211354
Remote Similarity	0.6263	NPC257342
Remote Similarity	0.6263	NPC516707
Remote Similarity	0.6239	NPC232037
Remote Similarity	0.6238	NPC298107
Remote Similarity	0.6238	NPC194741
Remote Similarity	0.6237	NPC567832
Remote Similarity	0.6226	NPC297400
Remote Similarity	0.6214	NPC475351
Remote Similarity	0.6214	NPC74097
Remote Similarity	0.6214	NPC25252
Remote Similarity	0.6214	NPC56325
Remote Similarity	0.6214	NPC13475
Remote Similarity	0.6214	NPC177206
Remote Similarity	0.6211	NPC485594
Remote Similarity	0.6196	NPC490125
Remote Similarity	0.619	NPC477809
Remote Similarity	0.619	NPC509054
Remote Similarity	0.6182	NPC470864
Remote Similarity	0.6176	NPC13445
Remote Similarity	0.6176	NPC75512
Remote Similarity	0.6176	NPC183994
Remote Similarity	0.6154	NPC251132
Remote Similarity	0.6154	NPC107811
Remote Similarity	0.6154	NPC179829
Remote Similarity	0.6139	NPC180256
Remote Similarity	0.6139	NPC89325
Remote Similarity	0.6132	NPC191998
Remote Similarity	0.6121	NPC220836
Remote Similarity	0.6121	NPC212472
Remote Similarity	0.6121	NPC80236
Remote Similarity	0.6095	NPC222910
Remote Similarity	0.6095	NPC506033
Remote Similarity	0.6078	NPC309958
Remote Similarity	0.6078	NPC99882
Remote Similarity	0.6078	NPC302025
Remote Similarity	0.6061	NPC234684
Remote Similarity	0.6058	NPC56142
Remote Similarity	0.6055	NPC89635
Remote Similarity	0.6055	NPC538418
Remote Similarity	0.6042	NPC581388
Remote Similarity	0.604	NPC35074
Remote Similarity	0.5981	NPC6806
Remote Similarity	0.5981	NPC513822
Remote Similarity	0.5981	NPC523113
Remote Similarity	0.5981	NPC531283
Remote Similarity	0.5979	NPC75870
Remote Similarity	0.5979	NPC181845
Remote Similarity	0.5979	NPC183064
Remote Similarity	0.5979	NPC285044
Remote Similarity	0.5979	NPC329406
Remote Similarity	0.5966	NPC95103
Remote Similarity	0.5963	NPC115165
Remote Similarity	0.5963	NPC244591
Remote Similarity	0.5963	NPC27060
Remote Similarity	0.5963	NPC55154
Remote Similarity	0.5963	NPC490128
Remote Similarity	0.5963	NPC501777
Remote Similarity	0.5963	NPC508024
Remote Similarity	0.5963	NPC520031
Remote Similarity	0.5963	NPC565798
Remote Similarity	0.5962	NPC515030
Remote Similarity	0.596	NPC508217
Remote Similarity	0.5948	NPC162667
Remote Similarity	0.5946	NPC256078
Remote Similarity	0.5946	NPC183359
Remote Similarity	0.5943	NPC553360
Remote Similarity	0.5941	NPC306169
Remote Similarity	0.5941	NPC95512
Remote Similarity	0.5926	NPC128572
Remote Similarity	0.5926	NPC580530
Remote Similarity	0.5918	NPC177834
Remote Similarity	0.5913	NPC470866
Remote Similarity	0.5895	NPC188639
Remote Similarity	0.5888	NPC99912
Remote Similarity	0.5888	NPC240531
Remote Similarity	0.5882	NPC568159
Remote Similarity	0.5865	NPC87054
Remote Similarity	0.5865	NPC195297
Remote Similarity	0.5865	NPC497665
Remote Similarity	0.5862	NPC94086
Remote Similarity	0.5862	NPC473817
Remote Similarity	0.5859	NPC77915
Remote Similarity	0.5856	NPC242770
Remote Similarity	0.5856	NPC204025

Drug Structure

NPD8170 OpenBabel08211713002D 60 67 0 0 1 0 0 0 0 0999 V2000 2.6233 9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 6.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 4.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 9.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 5.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 9.0109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5300 6.3653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6358 1.8729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4547 0.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8223 3.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4156 4.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7600 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 6.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3183 -5.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0926 -3.2948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7869 5.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2345 2.8909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7305 -6.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2640 -6.6354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3086 -2.2768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6707 -5.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2792 -1.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0981 -3.1903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2737 -1.5723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0829 -4.9129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6413 1.9774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5790 4.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1233 7.2789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7196 -6.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -5.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -7.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -7.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -2.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -5.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 7.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -5.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -2.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -3.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -7.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -5.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -8.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -8.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -2.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -6.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 37 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 1 1 1 0 0 0 18 27 1 0 0 0 0 18 39 1 1 0 0 0 19 37 1 6 0 0 0 20 49 1 6 0 0 0 21 6 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 38 1 6 0 0 0 23 28 1 0 0 0 0 23 42 2 0 0 0 0 24 12 1 6 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 14 1 1 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 15 1 1 0 0 0 26 34 1 0 0 0 0 26 51 1 0 0 0 0 27 38 1 6 0 0 0 28 37 1 6 0 0 0 29 30 1 0 0 0 0 29 43 1 6 0 0 0 30 32 1 0 0 0 0 30 44 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 1 0 0 0 32 36 1 0 0 0 0 32 46 1 6 0 0 0 33 35 1 0 0 0 0 33 47 1 6 0 0 0 34 52 1 6 0 0 0 35 49 1 1 0 0 0 35 51 1 0 0 0 0 36 50 1 0 0 0 0 36 52 1 1 0 0 0 37 3 1 6 0 0 0 38 4 1 6 0 0 0 39 10 1 6 0 0 0 39 48 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 41 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 47 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015984
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	754.41
ALogP	-3.8104
MLogP	4.21
XLogP	1.734
HDA	14
HBD	7
Rotatable Bonds	17
TPSA	214.06
RO5 Violation	2