NPASS drugs

Drug Information

Drug ID:	NPD7115
Drug Name:	Withaferin A
Molecular Formula:	C28H38O6
Canonical SMILES:	OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C
Standard InCHI:	InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1
Standard InCHIKey:	DBRXOUCRJQVYJQ-CKNDUULBSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7115

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	171
0.1-0.2	807
0.2-0.3	2507
0.3-0.4	4373
0.4-0.5	8932
0.5-0.6	6001
0.6-0.7	4691
0.7-0.8	3100
0.8-0.85	213
0.85-0.9	50
0.9-0.95	25
0.95-1	20

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	NPC20302
High Similarity	1.0	NPC140055
High Similarity	1.0	NPC167606
High Similarity	1.0	NPC286528
High Similarity	0.9907	NPC709
High Similarity	0.9907	NPC50774
High Similarity	0.9817	NPC264954
High Similarity	0.9815	NPC183580
High Similarity	0.9815	NPC312824
High Similarity	0.9815	NPC470493
High Similarity	0.9815	NPC470492
High Similarity	0.9727	NPC474370
High Similarity	0.972	NPC122056
High Similarity	0.964	NPC67569
High Similarity	0.963	NPC67259
High Similarity	0.963	NPC147912
High Similarity	0.9554	NPC470265
High Similarity	0.9554	NPC23786
High Similarity	0.9554	NPC153700
High Similarity	0.9554	NPC88326
High Similarity	0.9469	NPC469789
High Similarity	0.9459	NPC473274
High Similarity	0.9386	NPC8374
High Similarity	0.9386	NPC3381
High Similarity	0.9386	NPC8369
High Similarity	0.9386	NPC470494
High Similarity	0.9369	NPC186525
High Similarity	0.9364	NPC270929
High Similarity	0.9304	NPC293112
High Similarity	0.9298	NPC11895
High Similarity	0.9292	NPC473256
High Similarity	0.9292	NPC470878
High Similarity	0.9279	NPC243065
High Similarity	0.9217	NPC172154
High Similarity	0.9217	NPC81736
High Similarity	0.9211	NPC170538
High Similarity	0.9196	NPC329736
High Similarity	0.9174	NPC474315
High Similarity	0.9115	NPC61520
High Similarity	0.9099	NPC284915
High Similarity	0.9091	NPC191620
High Similarity	0.9083	NPC29133
High Similarity	0.9068	NPC473593
High Similarity	0.9018	NPC64318
High Similarity	0.9	NPC470961
High Similarity	0.8981	NPC91034
High Similarity	0.8974	NPC473635
High Similarity	0.8947	NPC473270
High Similarity	0.8938	NPC476965
High Similarity	0.8938	NPC470959
High Similarity	0.8917	NPC231240
High Similarity	0.8909	NPC37116
High Similarity	0.8843	NPC316915
High Similarity	0.8818	NPC475065
High Similarity	0.8807	NPC330011
High Similarity	0.8807	NPC329048
High Similarity	0.8793	NPC46570
High Similarity	0.8783	NPC475520
High Similarity	0.8783	NPC476960
High Similarity	0.875	NPC69291
High Similarity	0.875	NPC236217
High Similarity	0.8739	NPC156797
High Similarity	0.8727	NPC473482
High Similarity	0.8727	NPC318363
High Similarity	0.8727	NPC475418
High Similarity	0.8718	NPC107493
High Similarity	0.8718	NPC269642
High Similarity	0.8707	NPC476961
High Similarity	0.8707	NPC268530
High Similarity	0.8707	NPC154491
High Similarity	0.8661	NPC470960
High Similarity	0.8644	NPC120724
High Similarity	0.8644	NPC204812
High Similarity	0.8636	NPC473284
High Similarity	0.8632	NPC159456
High Similarity	0.8632	NPC4021
High Similarity	0.8621	NPC42673
High Similarity	0.8621	NPC475041
High Similarity	0.8595	NPC476966
High Similarity	0.8584	NPC476163
High Similarity	0.8583	NPC287423
High Similarity	0.8583	NPC473253
High Similarity	0.8571	NPC241456
High Similarity	0.8571	NPC473627
High Similarity	0.8571	NPC32868
High Similarity	0.8559	NPC220155
High Similarity	0.8547	NPC476962
High Similarity	0.8547	NPC251226
High Similarity	0.8534	NPC311554
High Similarity	0.8534	NPC257457
High Similarity	0.8534	NPC473720
High Similarity	0.8532	NPC475050
High Similarity	0.8522	NPC470075
High Similarity	0.8519	NPC476897
High Similarity	0.8512	NPC473620
Intermediate Similarity	0.8482	NPC284828
Intermediate Similarity	0.8482	NPC472216
Intermediate Similarity	0.8482	NPC173905
Intermediate Similarity	0.8482	NPC5475
Intermediate Similarity	0.8462	NPC230513
Intermediate Similarity	0.8448	NPC55296
Intermediate Similarity	0.8448	NPC471854
Intermediate Similarity	0.8448	NPC469684
Intermediate Similarity	0.8443	NPC470880
Intermediate Similarity	0.8443	NPC231529
Intermediate Similarity	0.8435	NPC474181
Intermediate Similarity	0.8426	NPC474012
Intermediate Similarity	0.8426	NPC476299
Intermediate Similarity	0.8421	NPC269530
Intermediate Similarity	0.8411	NPC253826
Intermediate Similarity	0.8393	NPC472825
Intermediate Similarity	0.839	NPC79579
Intermediate Similarity	0.8378	NPC266570
Intermediate Similarity	0.8376	NPC153440
Intermediate Similarity	0.8374	NPC196921
Intermediate Similarity	0.8374	NPC220757
Intermediate Similarity	0.8364	NPC297617
Intermediate Similarity	0.8364	NPC329345
Intermediate Similarity	0.8364	NPC72151
Intermediate Similarity	0.8364	NPC112009
Intermediate Similarity	0.8364	NPC476237
Intermediate Similarity	0.8364	NPC473283
Intermediate Similarity	0.8364	NPC475526
Intermediate Similarity	0.8362	NPC190286
Intermediate Similarity	0.8362	NPC176840
Intermediate Similarity	0.8349	NPC282524
Intermediate Similarity	0.8348	NPC25909
Intermediate Similarity	0.8347	NPC203702
Intermediate Similarity	0.8347	NPC120994
Intermediate Similarity	0.8333	NPC98868
Intermediate Similarity	0.8333	NPC316598
Intermediate Similarity	0.8333	NPC278386
Intermediate Similarity	0.8333	NPC159763
Intermediate Similarity	0.8333	NPC317107
Intermediate Similarity	0.8333	NPC478056
Intermediate Similarity	0.8333	NPC473979
Intermediate Similarity	0.8333	NPC124512
Intermediate Similarity	0.8333	NPC470076
Intermediate Similarity	0.8319	NPC41405
Intermediate Similarity	0.8319	NPC475941
Intermediate Similarity	0.8319	NPC87335
Intermediate Similarity	0.8319	NPC474901
Intermediate Similarity	0.8305	NPC5292
Intermediate Similarity	0.8305	NPC473203
Intermediate Similarity	0.8305	NPC470495
Intermediate Similarity	0.8304	NPC67321
Intermediate Similarity	0.8304	NPC255387
Intermediate Similarity	0.8304	NPC301666
Intermediate Similarity	0.8304	NPC475294
Intermediate Similarity	0.8304	NPC131665
Intermediate Similarity	0.8304	NPC187435
Intermediate Similarity	0.8293	NPC35109
Intermediate Similarity	0.8291	NPC284068
Intermediate Similarity	0.8291	NPC473656
Intermediate Similarity	0.8291	NPC239273
Intermediate Similarity	0.8279	NPC42399
Intermediate Similarity	0.8279	NPC470882
Intermediate Similarity	0.8279	NPC473265
Intermediate Similarity	0.8276	NPC238667
Intermediate Similarity	0.8276	NPC470953
Intermediate Similarity	0.8273	NPC114540
Intermediate Similarity	0.8273	NPC32577
Intermediate Similarity	0.8273	NPC320447
Intermediate Similarity	0.8273	NPC155332
Intermediate Similarity	0.8273	NPC136289
Intermediate Similarity	0.8264	NPC469790
Intermediate Similarity	0.8261	NPC100267
Intermediate Similarity	0.8261	NPC475524
Intermediate Similarity	0.8261	NPC470063
Intermediate Similarity	0.8261	NPC317687
Intermediate Similarity	0.8261	NPC475970
Intermediate Similarity	0.8246	NPC472215
Intermediate Similarity	0.8246	NPC472214
Intermediate Similarity	0.8241	NPC73911
Intermediate Similarity	0.824	NPC469673
Intermediate Similarity	0.8235	NPC474585
Intermediate Similarity	0.823	NPC472217
Intermediate Similarity	0.823	NPC472219
Intermediate Similarity	0.823	NPC306265
Intermediate Similarity	0.823	NPC472218
Intermediate Similarity	0.822	NPC475913
Intermediate Similarity	0.822	NPC284707
Intermediate Similarity	0.8214	NPC189863
Intermediate Similarity	0.8211	NPC245094
Intermediate Similarity	0.8205	NPC148458
Intermediate Similarity	0.8198	NPC478057
Intermediate Similarity	0.8198	NPC95899
Intermediate Similarity	0.8198	NPC180204
Intermediate Similarity	0.8198	NPC476889
Intermediate Similarity	0.8198	NPC264048
Intermediate Similarity	0.8197	NPC159499
Intermediate Similarity	0.819	NPC250109
Intermediate Similarity	0.819	NPC317210
Intermediate Similarity	0.8182	NPC115899
Intermediate Similarity	0.8182	NPC81530
Intermediate Similarity	0.8182	NPC303559
Intermediate Similarity	0.8182	NPC224720
Intermediate Similarity	0.8182	NPC6193
Intermediate Similarity	0.8182	NPC476223
Intermediate Similarity	0.8182	NPC476240

Drug Structure

NPD7115 OpenBabel08211711362D 36 41 0 0 1 0 0 0 0 0999 V2000 8.2166 3.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 -1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -2.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -1.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.9806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0809 1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 2.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9452 0.4913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5485 0.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7411 1.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0966 0.9813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3981 0.9810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5485 -0.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8772 0.7942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6993 -1.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8495 0.4905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5373 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.4908 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6990 -0.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8495 -0.4905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4012 1.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 -2.4619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2655 -0.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 0.1385 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 10.1975 0.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -0.9805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 15 2 1 1 0 0 0 15 18 1 0 0 0 0 16 12 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 6 0 0 0 19 26 1 6 0 0 0 20 27 1 6 0 0 0 21 15 1 1 0 0 0 21 33 1 0 0 0 0 22 27 1 0 0 0 0 22 30 2 0 0 0 0 23 28 1 6 0 0 0 23 31 1 0 0 0 0 24 28 1 6 0 0 0 24 34 1 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 3 1 6 0 0 0 27 28 1 6 0 0 0 28 34 1 6 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010293
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.27
ALogP	0.6416
MLogP	3.88
XLogP	3.987
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	96.36
RO5 Violation	0