NPASS drugs

Drug Information

Drug ID:	NPD3181
Drug Name:
Molecular Formula:	C18H32O16
Canonical SMILES:	O=C[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
Standard InCHI:	InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1
Standard InCHIKey:	FZWBNHMXJMCXLU-BLAUPYHCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3181

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	502
0.1-0.2	4138
0.2-0.3	10585
0.3-0.4	9822
0.4-0.5	4111
0.5-0.6	1495
0.6-0.7	148
0.7-0.8	85
0.8-0.85	3
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	0.8696	NPC32148
Intermediate Similarity	0.8143	NPC12040
Intermediate Similarity	0.8143	NPC76881
Intermediate Similarity	0.8056	NPC250619
Intermediate Similarity	0.7857	NPC258690
Intermediate Similarity	0.7857	NPC317651
Intermediate Similarity	0.7808	NPC50228
Intermediate Similarity	0.7808	NPC97736
Intermediate Similarity	0.7703	NPC241265
Intermediate Similarity	0.7703	NPC211428
Intermediate Similarity	0.7703	NPC285003
Intermediate Similarity	0.7632	NPC9763
Intermediate Similarity	0.7632	NPC169085
Intermediate Similarity	0.7632	NPC163812
Intermediate Similarity	0.7632	NPC39266
Intermediate Similarity	0.7632	NPC225748
Intermediate Similarity	0.7606	NPC268243
Intermediate Similarity	0.7536	NPC34877
Intermediate Similarity	0.7536	NPC317023
Intermediate Similarity	0.7536	NPC322855
Intermediate Similarity	0.7536	NPC290179
Intermediate Similarity	0.7432	NPC206601
Intermediate Similarity	0.7403	NPC206823
Intermediate Similarity	0.7391	NPC220922
Intermediate Similarity	0.7391	NPC472025
Intermediate Similarity	0.7342	NPC477350
Intermediate Similarity	0.7317	NPC475327
Intermediate Similarity	0.7317	NPC173328
Intermediate Similarity	0.7317	NPC476087
Intermediate Similarity	0.7317	NPC186992
Intermediate Similarity	0.7317	NPC475667
Intermediate Similarity	0.7317	NPC475270
Intermediate Similarity	0.7317	NPC297768
Intermediate Similarity	0.7317	NPC269318
Intermediate Similarity	0.7317	NPC477347
Intermediate Similarity	0.7317	NPC238056
Intermediate Similarity	0.7313	NPC242073
Intermediate Similarity	0.7313	NPC107914
Intermediate Similarity	0.7313	NPC269166
Intermediate Similarity	0.7313	NPC157514
Intermediate Similarity	0.7313	NPC67660
Intermediate Similarity	0.7313	NPC165198
Intermediate Similarity	0.7313	NPC58629
Intermediate Similarity	0.7313	NPC89145
Intermediate Similarity	0.7313	NPC246558
Intermediate Similarity	0.7313	NPC145112
Intermediate Similarity	0.7286	NPC320032
Intermediate Similarity	0.725	NPC476782
Intermediate Similarity	0.725	NPC476781
Intermediate Similarity	0.725	NPC476783
Intermediate Similarity	0.725	NPC216883
Intermediate Similarity	0.7206	NPC303727
Intermediate Similarity	0.7162	NPC471760
Intermediate Similarity	0.7162	NPC471761
Intermediate Similarity	0.7162	NPC190418
Intermediate Similarity	0.716	NPC109887
Intermediate Similarity	0.716	NPC477329
Intermediate Similarity	0.716	NPC281563
Intermediate Similarity	0.716	NPC113745
Intermediate Similarity	0.716	NPC146380
Intermediate Similarity	0.716	NPC477325
Intermediate Similarity	0.716	NPC477323
Intermediate Similarity	0.716	NPC477326
Intermediate Similarity	0.716	NPC475425
Intermediate Similarity	0.716	NPC477330
Intermediate Similarity	0.716	NPC477320
Intermediate Similarity	0.716	NPC477328
Intermediate Similarity	0.7143	NPC472352
Intermediate Similarity	0.7143	NPC60849
Intermediate Similarity	0.7143	NPC477332
Intermediate Similarity	0.7123	NPC325773
Intermediate Similarity	0.7105	NPC67099
Intermediate Similarity	0.7083	NPC477763
Intermediate Similarity	0.7083	NPC477762
Intermediate Similarity	0.7083	NPC477753
Intermediate Similarity	0.7083	NPC477750
Intermediate Similarity	0.7083	NPC477755
Intermediate Similarity	0.7083	NPC477757
Intermediate Similarity	0.7073	NPC85759
Intermediate Similarity	0.7073	NPC294748
Intermediate Similarity	0.7073	NPC22742
Intermediate Similarity	0.7073	NPC477346
Intermediate Similarity	0.7073	NPC146992
Intermediate Similarity	0.7073	NPC158302
Intermediate Similarity	0.7073	NPC477344
Intermediate Similarity	0.7051	NPC184550
Intermediate Similarity	0.7051	NPC185419
Intermediate Similarity	0.7027	NPC6848
Intermediate Similarity	0.7015	NPC326533
Remote Similarity	0.6988	NPC267592
Remote Similarity	0.6962	NPC308096
Remote Similarity	0.6962	NPC291228
Remote Similarity	0.6923	NPC53760
Remote Similarity	0.6923	NPC52268
Remote Similarity	0.6905	NPC123204
Remote Similarity	0.6905	NPC472200
Remote Similarity	0.6905	NPC290012
Remote Similarity	0.6905	NPC477317
Remote Similarity	0.6905	NPC44782
Remote Similarity	0.6905	NPC477319
Remote Similarity	0.6905	NPC472202
Remote Similarity	0.6905	NPC27289
Remote Similarity	0.6905	NPC89843
Remote Similarity	0.6905	NPC472205
Remote Similarity	0.6905	NPC184915
Remote Similarity	0.6905	NPC472204
Remote Similarity	0.6905	NPC224953
Remote Similarity	0.6905	NPC143421
Remote Similarity	0.6905	NPC169345
Remote Similarity	0.6905	NPC307400
Remote Similarity	0.6905	NPC119583
Remote Similarity	0.6905	NPC472203
Remote Similarity	0.6905	NPC126685
Remote Similarity	0.6905	NPC259294
Remote Similarity	0.6905	NPC115013
Remote Similarity	0.6905	NPC477318
Remote Similarity	0.6905	NPC477331
Remote Similarity	0.6905	NPC472201
Remote Similarity	0.6905	NPC183888
Remote Similarity	0.6901	NPC293692
Remote Similarity	0.6829	NPC474003
Remote Similarity	0.6812	NPC196612
Remote Similarity	0.6812	NPC323361
Remote Similarity	0.6812	NPC130683
Remote Similarity	0.6765	NPC233726
Remote Similarity	0.6765	NPC124963
Remote Similarity	0.6765	NPC23134
Remote Similarity	0.6761	NPC148424
Remote Similarity	0.6667	NPC277878
Remote Similarity	0.6629	NPC314364
Remote Similarity	0.6628	NPC248415
Remote Similarity	0.6627	NPC110813
Remote Similarity	0.6623	NPC477756
Remote Similarity	0.6623	NPC477752
Remote Similarity	0.6623	NPC477764
Remote Similarity	0.6623	NPC477751
Remote Similarity	0.6622	NPC472026
Remote Similarity	0.6591	NPC51267
Remote Similarity	0.6552	NPC470313
Remote Similarity	0.6552	NPC473500
Remote Similarity	0.6552	NPC38295
Remote Similarity	0.6552	NPC156089
Remote Similarity	0.6548	NPC133377
Remote Similarity	0.6538	NPC477754
Remote Similarity	0.6538	NPC477760
Remote Similarity	0.6538	NPC477759
Remote Similarity	0.6538	NPC477758
Remote Similarity	0.6538	NPC477761
Remote Similarity	0.6517	NPC470657
Remote Similarity	0.6494	NPC147292
Remote Similarity	0.6477	NPC115995
Remote Similarity	0.6471	NPC42503
Remote Similarity	0.6471	NPC282143
Remote Similarity	0.6471	NPC157193
Remote Similarity	0.6471	NPC299781
Remote Similarity	0.6444	NPC31349
Remote Similarity	0.6438	NPC219040
Remote Similarity	0.6377	NPC323574
Remote Similarity	0.6373	NPC87393
Remote Similarity	0.6324	NPC14144
Remote Similarity	0.6324	NPC172086
Remote Similarity	0.6324	NPC247546
Remote Similarity	0.6322	NPC236649
Remote Similarity	0.6322	NPC21693
Remote Similarity	0.6311	NPC66513
Remote Similarity	0.6296	NPC474078
Remote Similarity	0.6269	NPC289758
Remote Similarity	0.6269	NPC255377
Remote Similarity	0.6269	NPC285364
Remote Similarity	0.6269	NPC92246
Remote Similarity	0.6269	NPC21209
Remote Similarity	0.6269	NPC69445
Remote Similarity	0.6269	NPC165846
Remote Similarity	0.6269	NPC176017
Remote Similarity	0.6269	NPC73906
Remote Similarity	0.6269	NPC199857
Remote Similarity	0.6267	NPC323945
Remote Similarity	0.6264	NPC51662
Remote Similarity	0.6263	NPC227622
Remote Similarity	0.625	NPC473605
Remote Similarity	0.625	NPC476066
Remote Similarity	0.625	NPC475525
Remote Similarity	0.625	NPC475241
Remote Similarity	0.625	NPC475375
Remote Similarity	0.625	NPC475540
Remote Similarity	0.625	NPC473765
Remote Similarity	0.625	NPC475164
Remote Similarity	0.625	NPC475593
Remote Similarity	0.6237	NPC120021
Remote Similarity	0.6237	NPC216826
Remote Similarity	0.6237	NPC270908
Remote Similarity	0.6237	NPC231710
Remote Similarity	0.6237	NPC65665
Remote Similarity	0.6237	NPC470573
Remote Similarity	0.619	NPC157571
Remote Similarity	0.6184	NPC320296
Remote Similarity	0.6176	NPC137453
Remote Similarity	0.6176	NPC321087
Remote Similarity	0.6176	NPC277475
Remote Similarity	0.617	NPC477349

Drug Structure

NPD3181 OpenBabel08211702562D 45 46 0 0 1 0 0 0 0 0999 V2000 -7.7942 0.5000 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 -6.0622 -1.5000 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 -8.6603 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 2 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 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -2.5981 -2.5000 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 -3.4641 -3.0000 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 -4.3301 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -7.7942 1.5000 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 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 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 -1.7321 -3.0000 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 -3.4641 -4.0000 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 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 -9.5263 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 -2.5981 -4.5000 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 -5.1962 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 20 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 5 1 1 1 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 3 1 6 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 7 2 1 6 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 4 1 6 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 6 0 0 0 10 24 1 1 0 0 0 11 13 1 0 0 0 0 11 25 1 1 0 0 0 12 14 1 0 0 0 0 12 26 1 1 0 0 0 13 15 1 0 0 0 0 13 27 1 6 0 0 0 14 16 1 0 0 0 0 14 28 1 6 0 0 0 15 18 1 0 0 0 0 15 29 1 1 0 0 0 16 17 1 0 0 0 0 16 30 1 1 0 0 0 17 31 1 1 0 0 0 17 34 1 0 0 0 0 18 32 1 1 0 0 0 18 33 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004777
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	504.17
ALogP	-6.2844
MLogP	1.68
XLogP	-5.97
HDA	16
HBD	11
Rotatable Bonds	22
TPSA	276.52
RO5 Violation	3