NPASS drugs

Drug Information

Drug ID:	NPD7340
Drug Name:	Vitamin E
Molecular Formula:	C29H50O2
Canonical SMILES:	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C
Standard InCHI:	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
Standard InCHIKey:	GVJHHUAWPYXKBD-IEOSBIPESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7340

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	245
0.1-0.2	1294
0.2-0.3	2619
0.3-0.4	8463
0.4-0.5	5569
0.5-0.6	6235
0.6-0.7	5673
0.7-0.8	736
0.8-0.85	35
0.85-0.9	11
0.9-0.95	6
0.95-1	4

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	1.0	NPC126759
High Similarity	1.0	NPC236070
High Similarity	1.0	NPC242580
High Similarity	0.964	NPC139047
High Similarity	0.9474	NPC48623
High Similarity	0.9474	NPC168707
High Similarity	0.9386	NPC45663
High Similarity	0.9035	NPC238176
High Similarity	0.9035	NPC187993
High Similarity	0.9035	NPC238075
High Similarity	0.8947	NPC69539
High Similarity	0.8908	NPC61685
High Similarity	0.8833	NPC320847
High Similarity	0.8833	NPC279118
High Similarity	0.8803	NPC474131
High Similarity	0.8718	NPC32152
High Similarity	0.8718	NPC51341
High Similarity	0.8644	NPC232295
High Similarity	0.8595	NPC248557
High Similarity	0.8559	NPC471449
High Similarity	0.8534	NPC473718
Intermediate Similarity	0.8468	NPC47288
Intermediate Similarity	0.8443	NPC474237
Intermediate Similarity	0.843	NPC204535
Intermediate Similarity	0.843	NPC46586
Intermediate Similarity	0.8417	NPC129176
Intermediate Similarity	0.8361	NPC474130
Intermediate Similarity	0.8346	NPC289624
Intermediate Similarity	0.8346	NPC27578
Intermediate Similarity	0.832	NPC81261
Intermediate Similarity	0.8293	NPC190086
Intermediate Similarity	0.8293	NPC276962
Intermediate Similarity	0.8276	NPC474920
Intermediate Similarity	0.8268	NPC153019
Intermediate Similarity	0.8264	NPC212559
Intermediate Similarity	0.824	NPC156298
Intermediate Similarity	0.8211	NPC261992
Intermediate Similarity	0.8197	NPC475839
Intermediate Similarity	0.819	NPC469912
Intermediate Similarity	0.8189	NPC196621
Intermediate Similarity	0.8175	NPC176590
Intermediate Similarity	0.8145	NPC147896
Intermediate Similarity	0.814	NPC211352
Intermediate Similarity	0.813	NPC188997
Intermediate Similarity	0.813	NPC302211
Intermediate Similarity	0.8125	NPC160623
Intermediate Similarity	0.812	NPC98372
Intermediate Similarity	0.8115	NPC277798
Intermediate Similarity	0.8115	NPC100108
Intermediate Similarity	0.811	NPC16577
Intermediate Similarity	0.8077	NPC71372
Intermediate Similarity	0.8067	NPC283169
Intermediate Similarity	0.8065	NPC96940
Intermediate Similarity	0.8047	NPC475880
Intermediate Similarity	0.8047	NPC325003
Intermediate Similarity	0.8017	NPC283616
Intermediate Similarity	0.7984	NPC474143
Intermediate Similarity	0.7984	NPC474246
Intermediate Similarity	0.7969	NPC472796
Intermediate Similarity	0.7969	NPC472797
Intermediate Similarity	0.7969	NPC271832
Intermediate Similarity	0.7969	NPC59654
Intermediate Similarity	0.7969	NPC222108
Intermediate Similarity	0.7969	NPC206028
Intermediate Similarity	0.7969	NPC472795
Intermediate Similarity	0.7969	NPC96719
Intermediate Similarity	0.7967	NPC96423
Intermediate Similarity	0.7955	NPC474610
Intermediate Similarity	0.7953	NPC473134
Intermediate Similarity	0.7937	NPC470726
Intermediate Similarity	0.7937	NPC252962
Intermediate Similarity	0.7923	NPC472798
Intermediate Similarity	0.7923	NPC85595
Intermediate Similarity	0.7913	NPC30416
Intermediate Similarity	0.7907	NPC11089
Intermediate Similarity	0.7907	NPC196193
Intermediate Similarity	0.7895	NPC272029
Intermediate Similarity	0.7891	NPC38604
Intermediate Similarity	0.7891	NPC211179
Intermediate Similarity	0.7881	NPC275627
Intermediate Similarity	0.7881	NPC470723
Intermediate Similarity	0.7874	NPC470724
Intermediate Similarity	0.7874	NPC128321
Intermediate Similarity	0.7869	NPC63010
Intermediate Similarity	0.7845	NPC233320
Intermediate Similarity	0.784	NPC473464
Intermediate Similarity	0.784	NPC476332
Intermediate Similarity	0.7829	NPC266868
Intermediate Similarity	0.7826	NPC117115
Intermediate Similarity	0.7823	NPC473875
Intermediate Similarity	0.7823	NPC218753
Intermediate Similarity	0.782	NPC472800
Intermediate Similarity	0.7812	NPC142087
Intermediate Similarity	0.7812	NPC95034
Intermediate Similarity	0.7797	NPC132720
Intermediate Similarity	0.7795	NPC133407
Intermediate Similarity	0.7795	NPC28476
Intermediate Similarity	0.7795	NPC293801
Intermediate Similarity	0.7794	NPC186033
Intermediate Similarity	0.7786	NPC469611
Intermediate Similarity	0.7778	NPC473049
Intermediate Similarity	0.7778	NPC79372
Intermediate Similarity	0.7778	NPC76312
Intermediate Similarity	0.7778	NPC472794
Intermediate Similarity	0.7769	NPC470727
Intermediate Similarity	0.7769	NPC249425
Intermediate Similarity	0.7759	NPC469913
Intermediate Similarity	0.7752	NPC201069
Intermediate Similarity	0.7742	NPC260832
Intermediate Similarity	0.7742	NPC135467
Intermediate Similarity	0.7742	NPC103916
Intermediate Similarity	0.7727	NPC469610
Intermediate Similarity	0.7721	NPC472792
Intermediate Similarity	0.7721	NPC472791
Intermediate Similarity	0.7719	NPC477685
Intermediate Similarity	0.771	NPC258073
Intermediate Similarity	0.771	NPC8899
Intermediate Similarity	0.771	NPC472590
Intermediate Similarity	0.7705	NPC290470
Intermediate Similarity	0.7705	NPC154256
Intermediate Similarity	0.7698	NPC152946
Intermediate Similarity	0.7698	NPC74137
Intermediate Similarity	0.7698	NPC57199
Intermediate Similarity	0.7692	NPC151477
Intermediate Similarity	0.7686	NPC471534
Intermediate Similarity	0.7674	NPC186889
Intermediate Similarity	0.7674	NPC469386
Intermediate Similarity	0.7669	NPC27394
Intermediate Similarity	0.7667	NPC228452
Intermediate Similarity	0.7667	NPC302371
Intermediate Similarity	0.7667	NPC62867
Intermediate Similarity	0.7667	NPC177962
Intermediate Similarity	0.7664	NPC323126
Intermediate Similarity	0.7661	NPC137294
Intermediate Similarity	0.7661	NPC85895
Intermediate Similarity	0.7656	NPC105031
Intermediate Similarity	0.7656	NPC476653
Intermediate Similarity	0.7656	NPC76119
Intermediate Similarity	0.7656	NPC476254
Intermediate Similarity	0.7656	NPC124030
Intermediate Similarity	0.7656	NPC131397
Intermediate Similarity	0.7656	NPC4286
Intermediate Similarity	0.7652	NPC118253
Intermediate Similarity	0.7652	NPC108497
Intermediate Similarity	0.7647	NPC252901
Intermediate Similarity	0.7638	NPC248786
Intermediate Similarity	0.7634	NPC470725
Intermediate Similarity	0.7619	NPC476165
Intermediate Similarity	0.7619	NPC474115
Intermediate Similarity	0.7615	NPC223912
Intermediate Similarity	0.7609	NPC329493
Intermediate Similarity	0.7607	NPC53740
Intermediate Similarity	0.7607	NPC21594
Intermediate Similarity	0.7603	NPC35344
Intermediate Similarity	0.7603	NPC141003
Intermediate Similarity	0.76	NPC14177
Intermediate Similarity	0.7597	NPC82299
Intermediate Similarity	0.7594	NPC24913
Intermediate Similarity	0.7594	NPC177712
Intermediate Similarity	0.7591	NPC71046
Intermediate Similarity	0.7583	NPC266937
Intermediate Similarity	0.7583	NPC77772
Intermediate Similarity	0.7583	NPC54373
Intermediate Similarity	0.7583	NPC470770
Intermediate Similarity	0.7576	NPC469907
Intermediate Similarity	0.7576	NPC474200
Intermediate Similarity	0.7574	NPC470209
Intermediate Similarity	0.7574	NPC265335
Intermediate Similarity	0.7571	NPC471608
Intermediate Similarity	0.7565	NPC80800
Intermediate Similarity	0.7561	NPC312105
Intermediate Similarity	0.7561	NPC141001
Intermediate Similarity	0.7561	NPC471668
Intermediate Similarity	0.7559	NPC150026
Intermediate Similarity	0.7557	NPC93962
Intermediate Similarity	0.7556	NPC327735
Intermediate Similarity	0.7556	NPC126101
Intermediate Similarity	0.7556	NPC115861
Intermediate Similarity	0.7556	NPC475628
Intermediate Similarity	0.7554	NPC133251
Intermediate Similarity	0.7554	NPC164183
Intermediate Similarity	0.7554	NPC474599
Intermediate Similarity	0.7542	NPC320439
Intermediate Similarity	0.7541	NPC470837
Intermediate Similarity	0.754	NPC475529
Intermediate Similarity	0.7538	NPC473221
Intermediate Similarity	0.7538	NPC46978
Intermediate Similarity	0.7537	NPC473107
Intermediate Similarity	0.7521	NPC47284
Intermediate Similarity	0.7521	NPC280760
Intermediate Similarity	0.752	NPC151197
Intermediate Similarity	0.7519	NPC251549
Intermediate Similarity	0.7519	NPC51262
Intermediate Similarity	0.7519	NPC81641
Intermediate Similarity	0.7519	NPC312560
Intermediate Similarity	0.7519	NPC477213
Intermediate Similarity	0.7519	NPC317601
Intermediate Similarity	0.7519	NPC329427
Intermediate Similarity	0.7518	NPC211565
Intermediate Similarity	0.75	NPC24327

Drug Structure

NPD7340 OpenBabel08211711362D 32 33 0 0 1 0 0 0 0 0999 V2000 -9.7488 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9736 -1.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9545 -2.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.9836 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3346 -1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 -1.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6275 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -1.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -0.7588 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 -10.0076 -1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6616 -2.0529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7638 -1.2765 0.0000 C 0 0 2 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 1.7321 -2.0000 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 2.5981 -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 -0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 21 3 1 6 0 0 0 22 4 1 6 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 8 1 6 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013156
DrugBank	DB00163
ChEMBL	CHEMBL47
IUPHAR/BPS
PharmaGKB	PA451900
KEGG Drug
PubChem CID
ChEBI	18145
CAS Number	59-02-9

Drug Properties

Molecular Weight	430.38
ALogP	3.2935
MLogP	4.43
XLogP	10.938
HDA	0
HBD	1
Rotatable Bonds	21
TPSA	29.46
RO5 Violation	2