NPASS drugs

Drug Information

Drug ID:	NPD6123
Drug Name:
Molecular Formula:	C24H42O21
Canonical SMILES:	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[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[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	InChI=1S/C24H42O21/c25-1-5-9(28)13(32)15(34)22(41-5)39-4-8-12(31)20(45-23-16(35)14(33)10(29)6(2-26)42-23)18(37)24(43-8)44-19-11(30)7(3-27)40-21(38)17(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21-,22-,23+,24+/m1/s1
Standard InCHIKey:	WDQLRUYAYXDIFW-RWKIJVEZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6123

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	471
0.1-0.2	5379
0.2-0.3	12810
0.3-0.4	8135
0.4-0.5	2630
0.5-0.6	1106
0.6-0.7	207
0.7-0.8	118
0.8-0.85	16
0.85-0.9	16
0.9-0.95	1
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	0.9643	NPC317023
High Similarity	0.9492	NPC6848
High Similarity	0.8966	NPC34877
High Similarity	0.8966	NPC290179
High Similarity	0.8793	NPC472025
High Similarity	0.875	NPC269166
High Similarity	0.875	NPC165198
High Similarity	0.875	NPC145112
High Similarity	0.875	NPC157514
High Similarity	0.875	NPC89145
High Similarity	0.875	NPC242073
High Similarity	0.875	NPC107914
High Similarity	0.875	NPC58629
High Similarity	0.875	NPC67660
High Similarity	0.875	NPC246558
High Similarity	0.8615	NPC52268
High Similarity	0.8615	NPC53760
High Similarity	0.8596	NPC303727
Intermediate Similarity	0.8393	NPC326533
Intermediate Similarity	0.8361	NPC477753
Intermediate Similarity	0.8361	NPC477755
Intermediate Similarity	0.8361	NPC477757
Intermediate Similarity	0.8361	NPC477763
Intermediate Similarity	0.8361	NPC477750
Intermediate Similarity	0.8361	NPC477762
Intermediate Similarity	0.8308	NPC67099
Intermediate Similarity	0.8308	NPC250619
Intermediate Similarity	0.8103	NPC130683
Intermediate Similarity	0.8103	NPC323361
Intermediate Similarity	0.807	NPC124963
Intermediate Similarity	0.807	NPC233726
Intermediate Similarity	0.807	NPC23134
Intermediate Similarity	0.8	NPC477350
Intermediate Similarity	0.8	NPC148424
Intermediate Similarity	0.7887	NPC476783
Intermediate Similarity	0.7887	NPC476782
Intermediate Similarity	0.7887	NPC216883
Intermediate Similarity	0.7887	NPC476781
Intermediate Similarity	0.7846	NPC190418
Intermediate Similarity	0.7846	NPC471761
Intermediate Similarity	0.7846	NPC471760
Intermediate Similarity	0.7846	NPC76881
Intermediate Similarity	0.7846	NPC12040
Intermediate Similarity	0.7826	NPC9763
Intermediate Similarity	0.7826	NPC39266
Intermediate Similarity	0.7826	NPC225748
Intermediate Similarity	0.7826	NPC169085
Intermediate Similarity	0.7826	NPC163812
Intermediate Similarity	0.7778	NPC281563
Intermediate Similarity	0.7778	NPC475425
Intermediate Similarity	0.7778	NPC113745
Intermediate Similarity	0.7778	NPC477328
Intermediate Similarity	0.7778	NPC477330
Intermediate Similarity	0.7778	NPC472026
Intermediate Similarity	0.7778	NPC146380
Intermediate Similarity	0.7778	NPC109887
Intermediate Similarity	0.7778	NPC477323
Intermediate Similarity	0.7778	NPC477326
Intermediate Similarity	0.7778	NPC477325
Intermediate Similarity	0.7778	NPC477329
Intermediate Similarity	0.7778	NPC477320
Intermediate Similarity	0.7727	NPC477751
Intermediate Similarity	0.7727	NPC477756
Intermediate Similarity	0.7727	NPC477764
Intermediate Similarity	0.7727	NPC477752
Intermediate Similarity	0.7719	NPC42503
Intermediate Similarity	0.7719	NPC299781
Intermediate Similarity	0.7719	NPC157193
Intermediate Similarity	0.7719	NPC282143
Intermediate Similarity	0.7671	NPC158302
Intermediate Similarity	0.7671	NPC22742
Intermediate Similarity	0.7671	NPC477346
Intermediate Similarity	0.7671	NPC85759
Intermediate Similarity	0.7671	NPC146992
Intermediate Similarity	0.7671	NPC294748
Intermediate Similarity	0.7671	NPC477344
Intermediate Similarity	0.7612	NPC477761
Intermediate Similarity	0.7612	NPC477759
Intermediate Similarity	0.7612	NPC477758
Intermediate Similarity	0.7612	NPC477760
Intermediate Similarity	0.7612	NPC477754
Intermediate Similarity	0.7586	NPC323574
Intermediate Similarity	0.7581	NPC219040
Intermediate Similarity	0.7576	NPC147292
Intermediate Similarity	0.7571	NPC206823
Intermediate Similarity	0.7568	NPC267592
Intermediate Similarity	0.7544	NPC14144
Intermediate Similarity	0.75	NPC285364
Intermediate Similarity	0.75	NPC289758
Intermediate Similarity	0.75	NPC176017
Intermediate Similarity	0.75	NPC255377
Intermediate Similarity	0.75	NPC69445
Intermediate Similarity	0.75	NPC165846
Intermediate Similarity	0.75	NPC21209
Intermediate Similarity	0.75	NPC73906
Intermediate Similarity	0.75	NPC97736
Intermediate Similarity	0.75	NPC92246
Intermediate Similarity	0.75	NPC199857
Intermediate Similarity	0.75	NPC50228
Intermediate Similarity	0.7467	NPC186992
Intermediate Similarity	0.7467	NPC224953
Intermediate Similarity	0.7467	NPC472201
Intermediate Similarity	0.7467	NPC477319
Intermediate Similarity	0.7467	NPC184915
Intermediate Similarity	0.7467	NPC472203
Intermediate Similarity	0.7467	NPC115013
Intermediate Similarity	0.7467	NPC472205
Intermediate Similarity	0.7467	NPC477347
Intermediate Similarity	0.7467	NPC290012
Intermediate Similarity	0.7467	NPC126685
Intermediate Similarity	0.7467	NPC259294
Intermediate Similarity	0.7467	NPC89843
Intermediate Similarity	0.7467	NPC476087
Intermediate Similarity	0.7467	NPC173328
Intermediate Similarity	0.7467	NPC475270
Intermediate Similarity	0.7467	NPC472200
Intermediate Similarity	0.7467	NPC472204
Intermediate Similarity	0.7467	NPC475667
Intermediate Similarity	0.7467	NPC297768
Intermediate Similarity	0.7467	NPC44782
Intermediate Similarity	0.7467	NPC477331
Intermediate Similarity	0.7467	NPC269318
Intermediate Similarity	0.7467	NPC477318
Intermediate Similarity	0.7467	NPC477317
Intermediate Similarity	0.7467	NPC475327
Intermediate Similarity	0.7467	NPC119583
Intermediate Similarity	0.7467	NPC27289
Intermediate Similarity	0.7467	NPC472202
Intermediate Similarity	0.7467	NPC169345
Intermediate Similarity	0.7467	NPC183888
Intermediate Similarity	0.7467	NPC307400
Intermediate Similarity	0.7467	NPC238056
Intermediate Similarity	0.7467	NPC143421
Intermediate Similarity	0.7467	NPC123204
Intermediate Similarity	0.7391	NPC211428
Intermediate Similarity	0.7391	NPC285003
Intermediate Similarity	0.7391	NPC241265
Intermediate Similarity	0.7368	NPC277475
Intermediate Similarity	0.7368	NPC321087
Intermediate Similarity	0.7286	NPC474078
Intermediate Similarity	0.7273	NPC477332
Intermediate Similarity	0.7273	NPC472352
Intermediate Similarity	0.7273	NPC60849
Intermediate Similarity	0.7188	NPC320032
Intermediate Similarity	0.7188	NPC322855
Intermediate Similarity	0.7143	NPC320240
Intermediate Similarity	0.7143	NPC70756
Intermediate Similarity	0.7119	NPC82512
Intermediate Similarity	0.7101	NPC206601
Intermediate Similarity	0.7077	NPC143326
Intermediate Similarity	0.7015	NPC277570
Intermediate Similarity	0.7015	NPC268243
Remote Similarity	0.6974	NPC318258
Remote Similarity	0.697	NPC155457
Remote Similarity	0.6964	NPC298699
Remote Similarity	0.6964	NPC86191
Remote Similarity	0.6964	NPC134252
Remote Similarity	0.6964	NPC213159
Remote Similarity	0.6964	NPC291502
Remote Similarity	0.6964	NPC317182
Remote Similarity	0.6935	NPC317626
Remote Similarity	0.6935	NPC314821
Remote Similarity	0.6935	NPC317501
Remote Similarity	0.6914	NPC125142
Remote Similarity	0.6849	NPC55652
Remote Similarity	0.6806	NPC471879
Remote Similarity	0.678	NPC252918
Remote Similarity	0.678	NPC230789
Remote Similarity	0.6765	NPC325773
Remote Similarity	0.6712	NPC185419
Remote Similarity	0.6712	NPC184550
Remote Similarity	0.6667	NPC294813
Remote Similarity	0.6667	NPC31496
Remote Similarity	0.6667	NPC13143
Remote Similarity	0.6622	NPC308096
Remote Similarity	0.6622	NPC291228
Remote Similarity	0.662	NPC32148
Remote Similarity	0.6607	NPC266553
Remote Similarity	0.6588	NPC477349
Remote Similarity	0.6588	NPC110072
Remote Similarity	0.6579	NPC279575
Remote Similarity	0.6552	NPC29721
Remote Similarity	0.6533	NPC166250
Remote Similarity	0.6533	NPC308489
Remote Similarity	0.6533	NPC138273
Remote Similarity	0.65	NPC20072
Remote Similarity	0.6456	NPC471420
Remote Similarity	0.6456	NPC127295
Remote Similarity	0.6456	NPC163362
Remote Similarity	0.6437	NPC477345
Remote Similarity	0.6437	NPC148593
Remote Similarity	0.6437	NPC44682
Remote Similarity	0.6437	NPC77717
Remote Similarity	0.6437	NPC477348
Remote Similarity	0.6437	NPC253611
Remote Similarity	0.6437	NPC238264
Remote Similarity	0.6437	NPC471373
Remote Similarity	0.6437	NPC267238
Remote Similarity	0.6437	NPC163409
Remote Similarity	0.641	NPC316807

Drug Structure

NPD6123 OpenBabel08211708292D 59 62 0 0 1 0 0 0 0 0999 V2000 1.7321 5.0000 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 -4.3301 -1.5000 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 0.8660 4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 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 0.8660 -1.5000 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 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 1.7321 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -0.8660 -1.5000 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 0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 39 1 0 0 0 0 5 1 1 1 0 0 0 5 9 1 0 0 0 0 5 41 1 0 0 0 0 6 2 1 6 0 0 0 6 10 1 0 0 0 0 6 42 1 0 0 0 0 7 3 1 1 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 8 4 1 6 0 0 0 8 12 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 6 0 0 0 10 14 1 0 0 0 0 10 29 1 1 0 0 0 11 19 1 0 0 0 0 11 30 1 6 0 0 0 12 20 1 0 0 0 0 12 31 1 1 0 0 0 13 15 1 0 0 0 0 13 32 1 1 0 0 0 14 16 1 0 0 0 0 14 33 1 6 0 0 0 15 22 1 0 0 0 0 15 34 1 6 0 0 0 16 23 1 0 0 0 0 16 35 1 1 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 6 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 1 0 0 0 19 44 1 1 0 0 0 20 45 1 6 0 0 0 21 38 1 1 0 0 0 21 40 1 0 0 0 0 22 39 1 1 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 45 1 6 0 0 0 24 43 1 0 0 0 0 24 44 1 6 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 38 59 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001532
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24777
ChEBI
CAS Number

Drug Properties

Molecular Weight	666.22
ALogP	-7.7541
MLogP	1.79
XLogP	-7.166
HDA	21
HBD	14
Rotatable Bonds	24
TPSA	347.83
RO5 Violation	2