NPASS drugs

Drug Information

Drug ID:	NPD8150
Drug Name:	TAN-1518A
Molecular Formula:	C39H41NO15
Canonical SMILES:	C/C=C(/C(=O)OC1C(O)CC(OC1C)c1ccc2c(c1O)C(=O)C1=C(O)C3(C(CC1C2(C)OC)C(OC(=O)c1ccccc1O)C(=C(C3=O)C(=N)O)O)O)C
Standard InCHI:	InChI=1S/C39H41NO15/c1-6-15(2)36(49)54-31-16(3)53-24(14-23(31)42)18-11-12-19-25(28(18)43)29(44)26-20(38(19,4)52-5)13-21-32(55-37(50)17-9-7-8-10-22(17)41)30(45)27(35(40)48)34(47)39(21,51)33(26)46/h6-12,16,20-21,23-24,31-32,41-43,45-46,51H,13-14H2,1-5H3,(H2,40,48)/b15-6+
Standard InCHIKey:	DOLKUORRHHIIJM-GIDUJCDVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8150

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	208
0.1-0.2	962
0.2-0.3	2072
0.3-0.4	4455
0.4-0.5	7341
0.5-0.6	5856
0.6-0.7	5343
0.7-0.8	4504
0.8-0.85	140
0.85-0.9	9
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	0.869	NPC313299
High Similarity	0.8629	NPC183441
High Similarity	0.858	NPC478027
High Similarity	0.8571	NPC474621
High Similarity	0.8571	NPC474622
High Similarity	0.8531	NPC19056
High Similarity	0.8531	NPC470583
High Similarity	0.8512	NPC474534
High Similarity	0.8512	NPC474533
Intermediate Similarity	0.8483	NPC176246
Intermediate Similarity	0.847	NPC289223
Intermediate Similarity	0.8466	NPC470580
Intermediate Similarity	0.8444	NPC208069
Intermediate Similarity	0.8439	NPC97637
Intermediate Similarity	0.8439	NPC187934
Intermediate Similarity	0.8436	NPC115447
Intermediate Similarity	0.8436	NPC266513
Intermediate Similarity	0.8436	NPC470581
Intermediate Similarity	0.8436	NPC470582
Intermediate Similarity	0.8421	NPC208651
Intermediate Similarity	0.8421	NPC206641
Intermediate Similarity	0.8418	NPC270027
Intermediate Similarity	0.8418	NPC294501
Intermediate Similarity	0.8412	NPC192219
Intermediate Similarity	0.8412	NPC82190
Intermediate Similarity	0.8412	NPC174599
Intermediate Similarity	0.8389	NPC187441
Intermediate Similarity	0.8389	NPC283980
Intermediate Similarity	0.8373	NPC285122
Intermediate Similarity	0.8372	NPC53139
Intermediate Similarity	0.8371	NPC65118
Intermediate Similarity	0.837	NPC314672
Intermediate Similarity	0.8363	NPC148323
Intermediate Similarity	0.8363	NPC283480
Intermediate Similarity	0.8362	NPC478021
Intermediate Similarity	0.8352	NPC473094
Intermediate Similarity	0.8343	NPC478022
Intermediate Similarity	0.8343	NPC470735
Intermediate Similarity	0.8343	NPC329647
Intermediate Similarity	0.8343	NPC478020
Intermediate Similarity	0.8342	NPC108487
Intermediate Similarity	0.8333	NPC44378
Intermediate Similarity	0.8333	NPC83331
Intermediate Similarity	0.8333	NPC280753
Intermediate Similarity	0.8315	NPC473113
Intermediate Similarity	0.8313	NPC170055
Intermediate Similarity	0.8305	NPC473096
Intermediate Similarity	0.8305	NPC473095
Intermediate Similarity	0.8304	NPC3449
Intermediate Similarity	0.8274	NPC94781
Intermediate Similarity	0.8254	NPC131405
Intermediate Similarity	0.8253	NPC218866
Intermediate Similarity	0.8253	NPC300684
Intermediate Similarity	0.8253	NPC84568
Intermediate Similarity	0.8253	NPC48130
Intermediate Similarity	0.8246	NPC182921
Intermediate Similarity	0.8246	NPC470408
Intermediate Similarity	0.8246	NPC209393
Intermediate Similarity	0.8246	NPC218870
Intermediate Similarity	0.8246	NPC474824
Intermediate Similarity	0.8246	NPC205172
Intermediate Similarity	0.8245	NPC133775
Intermediate Similarity	0.8239	NPC478026
Intermediate Similarity	0.8232	NPC477682
Intermediate Similarity	0.8232	NPC477683
Intermediate Similarity	0.8222	NPC294149
Intermediate Similarity	0.8207	NPC197972
Intermediate Similarity	0.8191	NPC42286
Intermediate Similarity	0.8187	NPC72783
Intermediate Similarity	0.8187	NPC478220
Intermediate Similarity	0.8177	NPC469345
Intermediate Similarity	0.8168	NPC314941
Intermediate Similarity	0.8156	NPC251144
Intermediate Similarity	0.8156	NPC241387
Intermediate Similarity	0.8155	NPC120536
Intermediate Similarity	0.815	NPC474861
Intermediate Similarity	0.8148	NPC314738
Intermediate Similarity	0.8148	NPC261012
Intermediate Similarity	0.8148	NPC109403
Intermediate Similarity	0.8146	NPC107009
Intermediate Similarity	0.8146	NPC471295
Intermediate Similarity	0.814	NPC312482
Intermediate Similarity	0.8135	NPC315889
Intermediate Similarity	0.8129	NPC205918
Intermediate Similarity	0.8122	NPC70862
Intermediate Similarity	0.8122	NPC232412
Intermediate Similarity	0.8122	NPC98667
Intermediate Similarity	0.8122	NPC86809
Intermediate Similarity	0.8122	NPC470667
Intermediate Similarity	0.8118	NPC478219
Intermediate Similarity	0.8114	NPC284495
Intermediate Similarity	0.8114	NPC472055
Intermediate Similarity	0.8111	NPC472620
Intermediate Similarity	0.8103	NPC472889
Intermediate Similarity	0.8101	NPC175477
Intermediate Similarity	0.8098	NPC313452
Intermediate Similarity	0.8092	NPC478230
Intermediate Similarity	0.8092	NPC471456
Intermediate Similarity	0.8092	NPC314257
Intermediate Similarity	0.8092	NPC472890
Intermediate Similarity	0.8092	NPC69043
Intermediate Similarity	0.8092	NPC266469
Intermediate Similarity	0.807	NPC477914
Intermediate Similarity	0.8068	NPC472261
Intermediate Similarity	0.8066	NPC154986
Intermediate Similarity	0.8057	NPC470339
Intermediate Similarity	0.8057	NPC326084
Intermediate Similarity	0.8056	NPC313304
Intermediate Similarity	0.8053	NPC313274
Intermediate Similarity	0.8046	NPC478223
Intermediate Similarity	0.8045	NPC234497
Intermediate Similarity	0.8045	NPC63470
Intermediate Similarity	0.8045	NPC105414
Intermediate Similarity	0.8045	NPC470341
Intermediate Similarity	0.8045	NPC324522
Intermediate Similarity	0.8045	NPC472058
Intermediate Similarity	0.8043	NPC315221
Intermediate Similarity	0.8043	NPC475161
Intermediate Similarity	0.8043	NPC477860
Intermediate Similarity	0.8042	NPC315351
Intermediate Similarity	0.8042	NPC316412
Intermediate Similarity	0.8036	NPC103910
Intermediate Similarity	0.8035	NPC478218
Intermediate Similarity	0.8035	NPC478231
Intermediate Similarity	0.8035	NPC137301
Intermediate Similarity	0.8035	NPC471695
Intermediate Similarity	0.8034	NPC178281
Intermediate Similarity	0.8034	NPC71390
Intermediate Similarity	0.8033	NPC476210
Intermediate Similarity	0.8033	NPC476199
Intermediate Similarity	0.8032	NPC48474
Intermediate Similarity	0.8023	NPC472549
Intermediate Similarity	0.8023	NPC228204
Intermediate Similarity	0.8023	NPC26033
Intermediate Similarity	0.8022	NPC186800
Intermediate Similarity	0.8012	NPC120171
Intermediate Similarity	0.8011	NPC315619
Intermediate Similarity	0.8011	NPC475449
Intermediate Similarity	0.8	NPC475148
Intermediate Similarity	0.8	NPC102810
Intermediate Similarity	0.8	NPC297195
Intermediate Similarity	0.8	NPC475656
Intermediate Similarity	0.8	NPC29552
Intermediate Similarity	0.8	NPC207574
Intermediate Similarity	0.8	NPC317580
Intermediate Similarity	0.8	NPC472619
Intermediate Similarity	0.8	NPC478225
Intermediate Similarity	0.8	NPC291795
Intermediate Similarity	0.8	NPC246274
Intermediate Similarity	0.7989	NPC170189
Intermediate Similarity	0.7989	NPC478221
Intermediate Similarity	0.7989	NPC472807
Intermediate Similarity	0.7989	NPC178173
Intermediate Similarity	0.7989	NPC208173
Intermediate Similarity	0.7989	NPC58538
Intermediate Similarity	0.7989	NPC66029
Intermediate Similarity	0.7989	NPC469419
Intermediate Similarity	0.7989	NPC478133
Intermediate Similarity	0.7988	NPC474630
Intermediate Similarity	0.7978	NPC102053
Intermediate Similarity	0.7978	NPC170018
Intermediate Similarity	0.7978	NPC66820
Intermediate Similarity	0.7978	NPC76112
Intermediate Similarity	0.7978	NPC289876
Intermediate Similarity	0.7978	NPC92403
Intermediate Similarity	0.7978	NPC161151
Intermediate Similarity	0.7978	NPC312630
Intermediate Similarity	0.7978	NPC324220
Intermediate Similarity	0.7977	NPC184284
Intermediate Similarity	0.7977	NPC115249
Intermediate Similarity	0.7977	NPC76041
Intermediate Similarity	0.7977	NPC478224
Intermediate Similarity	0.7976	NPC476473
Intermediate Similarity	0.7967	NPC469393
Intermediate Similarity	0.7967	NPC85368
Intermediate Similarity	0.7967	NPC476311
Intermediate Similarity	0.7967	NPC203751
Intermediate Similarity	0.7967	NPC472054
Intermediate Similarity	0.7966	NPC316457
Intermediate Similarity	0.7966	NPC478222
Intermediate Similarity	0.7966	NPC117985
Intermediate Similarity	0.7965	NPC473414
Intermediate Similarity	0.7965	NPC249471
Intermediate Similarity	0.7965	NPC304876
Intermediate Similarity	0.7965	NPC158333
Intermediate Similarity	0.7965	NPC256142
Intermediate Similarity	0.7965	NPC472030
Intermediate Similarity	0.7965	NPC257213
Intermediate Similarity	0.7965	NPC1173
Intermediate Similarity	0.7965	NPC315520
Intermediate Similarity	0.7965	NPC472022
Intermediate Similarity	0.7965	NPC237549
Intermediate Similarity	0.7965	NPC265395
Intermediate Similarity	0.7965	NPC472005
Intermediate Similarity	0.7965	NPC242262
Intermediate Similarity	0.7956	NPC241874
Intermediate Similarity	0.7953	NPC470479
Intermediate Similarity	0.7944	NPC472622
Intermediate Similarity	0.7935	NPC470334
Intermediate Similarity	0.7933	NPC472057

Drug Structure

NPD8150 OpenBabel08211713002D 63 68 0 0 1 0 0 0 0 0999 V2000 -8.5347 -7.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -3.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -7.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -4.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6813 -6.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -6.4058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2674 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -4.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9710 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8535 -0.4928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1208 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -4.9275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4139 -4.9275 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7069 -2.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 -1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -3.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -5.9130 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7069 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8535 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -5.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9565 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -4.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 -1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 1.9710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 2.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 -4.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 0.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 -3.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -5.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -6.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 1.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9743 -3.4493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4139 -1.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 2.4638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 0.9855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 3.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8535 1.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 38 1 0 0 0 0 5 52 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 17 2 0 0 0 0 10 22 2 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 36 1 0 0 0 0 16 31 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 28 2 0 0 0 0 19 25 2 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 23 31 1 0 0 0 0 23 42 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 33 2 0 0 0 0 27 30 2 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 43 1 0 0 0 0 29 44 2 0 0 0 0 30 32 1 0 0 0 0 30 45 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 39 1 0 0 0 0 33 46 1 0 0 0 0 34 39 1 0 0 0 0 34 47 2 0 0 0 0 35 40 2 0 0 0 0 35 48 1 0 0 0 0 36 49 2 0 0 0 0 36 54 1 0 0 0 0 37 50 2 0 0 0 0 37 55 1 0 0 0 0 38 52 1 0 0 0 0 39 51 1 0 0 0 0 40 56 1 0 0 0 0 41 57 1 0 0 0 0 42 58 1 0 0 0 0 43 59 1 0 0 0 0 45 60 1 0 0 0 0 46 61 1 0 0 0 0 48 62 1 0 0 0 0 51 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002970
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	763.25
ALogP	-2.9636
MLogP	3.99
XLogP	4.413
HDA	14
HBD	8
Rotatable Bonds	21
TPSA	270.66
RO5 Violation	2