NPASS drugs

Drug Information

Drug ID:	NPD7503
Drug Name:	Proscillaridin
Molecular Formula:	C30H42O8
Canonical SMILES:	O[C@H]1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)O[C@H]([C@@H]([C@H]1O)O)C
Standard InCHI:	InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
Standard InCHIKey:	MYEJFUXQJGHEQK-ALRJYLEOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7503

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	176
0.1-0.2	917
0.2-0.3	2709
0.3-0.4	4393
0.4-0.5	9316
0.5-0.6	7152
0.6-0.7	3988
0.7-0.8	1926
0.8-0.85	219
0.85-0.9	90
0.9-0.95	3
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	0.9652	NPC179261
High Similarity	0.925	NPC155529
High Similarity	0.913	NPC219656
High Similarity	0.9024	NPC158350
High Similarity	0.8983	NPC219804
High Similarity	0.8974	NPC233500
High Similarity	0.8957	NPC203862
High Similarity	0.8952	NPC127656
High Similarity	0.8898	NPC196130
High Similarity	0.8889	NPC257610
High Similarity	0.8879	NPC218093
High Similarity	0.887	NPC193382
High Similarity	0.887	NPC5311
High Similarity	0.887	NPC99620
High Similarity	0.887	NPC310341
High Similarity	0.887	NPC199428
High Similarity	0.8803	NPC236973
High Similarity	0.8803	NPC469756
High Similarity	0.8803	NPC81222
High Similarity	0.8803	NPC291820
High Similarity	0.8803	NPC292467
High Similarity	0.8803	NPC55532
High Similarity	0.8803	NPC470897
High Similarity	0.8803	NPC30483
High Similarity	0.8803	NPC32177
High Similarity	0.8803	NPC329905
High Similarity	0.88	NPC289700
High Similarity	0.88	NPC62172
High Similarity	0.8793	NPC158344
High Similarity	0.8793	NPC34390
High Similarity	0.8793	NPC77319
High Similarity	0.8793	NPC93883
High Similarity	0.8793	NPC157376
High Similarity	0.8793	NPC244402
High Similarity	0.8793	NPC152615
High Similarity	0.8793	NPC99728
High Similarity	0.8793	NPC471353
High Similarity	0.8793	NPC50305
High Similarity	0.8793	NPC471351
High Similarity	0.8793	NPC87250
High Similarity	0.8793	NPC473852
High Similarity	0.8793	NPC309034
High Similarity	0.8793	NPC471355
High Similarity	0.8793	NPC84987
High Similarity	0.8793	NPC474418
High Similarity	0.8793	NPC471354
High Similarity	0.8793	NPC142066
High Similarity	0.8793	NPC196429
High Similarity	0.8793	NPC243196
High Similarity	0.8793	NPC27507
High Similarity	0.8783	NPC471633
High Similarity	0.8783	NPC84949
High Similarity	0.8783	NPC69576
High Similarity	0.8783	NPC31354
High Similarity	0.8729	NPC475629
High Similarity	0.8729	NPC135369
High Similarity	0.8729	NPC474466
High Similarity	0.8729	NPC475556
High Similarity	0.8729	NPC107607
High Similarity	0.8729	NPC72260
High Similarity	0.8729	NPC475136
High Similarity	0.8718	NPC83287
High Similarity	0.8707	NPC207637
High Similarity	0.8661	NPC75616
High Similarity	0.8655	NPC475590
High Similarity	0.8655	NPC231518
High Similarity	0.8655	NPC120390
High Similarity	0.8655	NPC475419
High Similarity	0.8655	NPC474908
High Similarity	0.8655	NPC475219
High Similarity	0.8655	NPC40749
High Similarity	0.8655	NPC173555
High Similarity	0.8655	NPC314535
High Similarity	0.8644	NPC304260
High Similarity	0.8644	NPC278681
High Similarity	0.8644	NPC44899
High Similarity	0.8644	NPC29639
High Similarity	0.8644	NPC5883
High Similarity	0.8632	NPC290693
High Similarity	0.8621	NPC106446
High Similarity	0.8583	NPC193893
High Similarity	0.8583	NPC74259
High Similarity	0.8583	NPC264336
High Similarity	0.8583	NPC474423
High Similarity	0.8583	NPC471082
High Similarity	0.8571	NPC112936
High Similarity	0.8559	NPC16701
High Similarity	0.8559	NPC472080
High Similarity	0.8534	NPC171126
High Similarity	0.8534	NPC473159
High Similarity	0.8512	NPC208193
High Similarity	0.8512	NPC308262
High Similarity	0.8512	NPC117445
High Similarity	0.85	NPC133506
Intermediate Similarity	0.8487	NPC268326
Intermediate Similarity	0.8487	NPC35171
Intermediate Similarity	0.8487	NPC213761
Intermediate Similarity	0.8487	NPC153085
Intermediate Similarity	0.8475	NPC157380
Intermediate Similarity	0.8475	NPC185287
Intermediate Similarity	0.8468	NPC471407
Intermediate Similarity	0.8468	NPC476966
Intermediate Similarity	0.8448	NPC473567
Intermediate Similarity	0.8448	NPC216595
Intermediate Similarity	0.8448	NPC231797
Intermediate Similarity	0.8448	NPC44537
Intermediate Similarity	0.8435	NPC103491
Intermediate Similarity	0.8435	NPC12795
Intermediate Similarity	0.843	NPC115349
Intermediate Similarity	0.8421	NPC137462
Intermediate Similarity	0.8421	NPC304276
Intermediate Similarity	0.84	NPC173347
Intermediate Similarity	0.839	NPC232564
Intermediate Similarity	0.839	NPC113425
Intermediate Similarity	0.8362	NPC114188
Intermediate Similarity	0.8362	NPC65034
Intermediate Similarity	0.8362	NPC208189
Intermediate Similarity	0.8361	NPC41129
Intermediate Similarity	0.8361	NPC27363
Intermediate Similarity	0.8348	NPC75389
Intermediate Similarity	0.8333	NPC471855
Intermediate Similarity	0.8333	NPC231240
Intermediate Similarity	0.8333	NPC33053
Intermediate Similarity	0.8306	NPC240070
Intermediate Similarity	0.8306	NPC329784
Intermediate Similarity	0.8293	NPC471090
Intermediate Similarity	0.8291	NPC473125
Intermediate Similarity	0.8291	NPC317460
Intermediate Similarity	0.8291	NPC328074
Intermediate Similarity	0.8291	NPC470025
Intermediate Similarity	0.8291	NPC321272
Intermediate Similarity	0.8276	NPC103627
Intermediate Similarity	0.8276	NPC316708
Intermediate Similarity	0.8276	NPC191439
Intermediate Similarity	0.8276	NPC170974
Intermediate Similarity	0.8268	NPC316915
Intermediate Similarity	0.8264	NPC145074
Intermediate Similarity	0.8264	NPC114939
Intermediate Similarity	0.8264	NPC470312
Intermediate Similarity	0.8264	NPC170814
Intermediate Similarity	0.8264	NPC41123
Intermediate Similarity	0.8261	NPC38217
Intermediate Similarity	0.8261	NPC295980
Intermediate Similarity	0.8261	NPC472988
Intermediate Similarity	0.8261	NPC275060
Intermediate Similarity	0.8254	NPC213634
Intermediate Similarity	0.825	NPC473617
Intermediate Similarity	0.825	NPC160888
Intermediate Similarity	0.825	NPC475403
Intermediate Similarity	0.825	NPC473828
Intermediate Similarity	0.8246	NPC218158
Intermediate Similarity	0.8246	NPC82251
Intermediate Similarity	0.8246	NPC473199
Intermediate Similarity	0.8246	NPC295843
Intermediate Similarity	0.824	NPC311534
Intermediate Similarity	0.824	NPC245094
Intermediate Similarity	0.8235	NPC146652
Intermediate Similarity	0.823	NPC171014
Intermediate Similarity	0.8226	NPC469750
Intermediate Similarity	0.8226	NPC250556
Intermediate Similarity	0.822	NPC144068
Intermediate Similarity	0.822	NPC287075
Intermediate Similarity	0.822	NPC154815
Intermediate Similarity	0.822	NPC49413
Intermediate Similarity	0.822	NPC290608
Intermediate Similarity	0.822	NPC473128
Intermediate Similarity	0.822	NPC470027
Intermediate Similarity	0.822	NPC40133
Intermediate Similarity	0.822	NPC44298
Intermediate Similarity	0.8214	NPC285231
Intermediate Similarity	0.8214	NPC280991
Intermediate Similarity	0.8214	NPC21568
Intermediate Similarity	0.8205	NPC470026
Intermediate Similarity	0.8205	NPC183603
Intermediate Similarity	0.8205	NPC17791
Intermediate Similarity	0.8203	NPC248703
Intermediate Similarity	0.8197	NPC312481
Intermediate Similarity	0.819	NPC14630
Intermediate Similarity	0.819	NPC154085
Intermediate Similarity	0.819	NPC250089
Intermediate Similarity	0.819	NPC125361
Intermediate Similarity	0.819	NPC473318
Intermediate Similarity	0.819	NPC473328
Intermediate Similarity	0.819	NPC43976
Intermediate Similarity	0.819	NPC296761
Intermediate Similarity	0.819	NPC157530
Intermediate Similarity	0.819	NPC51925
Intermediate Similarity	0.819	NPC475030
Intermediate Similarity	0.819	NPC28844
Intermediate Similarity	0.8182	NPC473633
Intermediate Similarity	0.8182	NPC470914
Intermediate Similarity	0.8182	NPC195560
Intermediate Similarity	0.8182	NPC476085
Intermediate Similarity	0.8182	NPC229962
Intermediate Similarity	0.8175	NPC125077
Intermediate Similarity	0.8175	NPC232785
Intermediate Similarity	0.8175	NPC329986
Intermediate Similarity	0.8175	NPC276838
Intermediate Similarity	0.8175	NPC140092
Intermediate Similarity	0.8175	NPC188234

Drug Structure

NPD7503 OpenBabel08211712022D 42 47 0 0 1 0 0 0 0 0999 V2000 6.1617 1.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 0.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7043 -1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -1.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 3.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 -0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 -1.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 3.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 0.3122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8526 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -1.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 -1.4742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8523 1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7038 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8520 -0.4916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6524 4.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3015 0.0086 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5062 -0.9530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7758 -1.6110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8406 -1.3075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5558 -0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0003 0.9830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0524 5.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0319 0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4413 -1.2565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 -2.5726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 4.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -0.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 -1.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8273 1.6283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 -0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 -2.8762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -1.6410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 29 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 1 1 1 0 0 0 16 24 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 18 28 1 0 0 0 0 19 38 1 6 0 0 0 20 29 1 6 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 30 1 1 0 0 0 23 31 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 6 0 0 0 25 26 1 0 0 0 0 25 33 1 1 0 0 0 26 27 1 0 0 0 0 26 34 1 1 0 0 0 27 37 1 0 0 0 0 27 38 1 6 0 0 0 28 2 1 6 0 0 0 29 30 1 6 0 0 0 30 35 1 6 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	530.29
ALogP	-1.2147
MLogP	3.88
XLogP	2.721
HDA	8
HBD	4
Rotatable Bonds	10
TPSA	125.68
RO5 Violation	0