NPASS drugs

Drug Information

Drug ID:	NPD7999
Drug Name:
Molecular Formula:	C36H35NO11
Canonical SMILES:	CN[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1O)O)C)OC1[C@@H](C=C2/C/1=CC#C[C@@H]1[C@](C#C2)(O1)[C@@H]1COC(=O)O1)OC(=O)c1c(C)ccc2c1cc(OC)cc2C
Standard InCHI:	InChI=1S/C36H35NO11/c1-17-9-10-22-18(2)13-21(42-5)15-24(22)28(17)33(40)45-25-14-20-11-12-36(27-16-43-35(41)46-27)26(48-36)8-6-7-23(20)32(25)47-34-29(37-4)31(39)30(38)19(3)44-34/h7,9-10,13-15,19,25-27,29-32,34,37-39H,16H2,1-5H3/b23-7+/t19-,25-,26-,27+,29-,30+,31-,32?,34-,36+/m1/s1
Standard InCHIKey:	FYQZGCBXYVWXSP-STTFAQHVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7999

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	202
0.1-0.2	971
0.2-0.3	2321
0.3-0.4	6165
0.4-0.5	7294
0.5-0.6	6755
0.6-0.7	6898
0.7-0.8	284
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.784	NPC252156
Intermediate Similarity	0.7761	NPC315351
Intermediate Similarity	0.7761	NPC316412
Intermediate Similarity	0.7685	NPC314738
Intermediate Similarity	0.7685	NPC261012
Intermediate Similarity	0.7685	NPC109403
Intermediate Similarity	0.7635	NPC42286
Intermediate Similarity	0.7621	NPC314941
Intermediate Similarity	0.7602	NPC473562
Intermediate Similarity	0.7583	NPC315253
Intermediate Similarity	0.7526	NPC473202
Intermediate Similarity	0.7512	NPC315889
Intermediate Similarity	0.7512	NPC313274
Intermediate Similarity	0.7488	NPC33256
Intermediate Similarity	0.7475	NPC94499
Intermediate Similarity	0.7475	NPC35266
Intermediate Similarity	0.7449	NPC471922
Intermediate Similarity	0.7449	NPC292712
Intermediate Similarity	0.7449	NPC474075
Intermediate Similarity	0.7449	NPC20114
Intermediate Similarity	0.7449	NPC471920
Intermediate Similarity	0.7449	NPC114550
Intermediate Similarity	0.7449	NPC312006
Intermediate Similarity	0.7449	NPC471921
Intermediate Similarity	0.7449	NPC129930
Intermediate Similarity	0.7437	NPC275690
Intermediate Similarity	0.7437	NPC161609
Intermediate Similarity	0.7416	NPC314946
Intermediate Similarity	0.7413	NPC141440
Intermediate Similarity	0.7413	NPC114120
Intermediate Similarity	0.7413	NPC167045
Intermediate Similarity	0.7411	NPC184624
Intermediate Similarity	0.7411	NPC329816
Intermediate Similarity	0.7398	NPC52598
Intermediate Similarity	0.7395	NPC478046
Intermediate Similarity	0.7395	NPC180210
Intermediate Similarity	0.7395	NPC328856
Intermediate Similarity	0.7395	NPC321226
Intermediate Similarity	0.7395	NPC314914
Intermediate Similarity	0.7395	NPC478047
Intermediate Similarity	0.7393	NPC46990
Intermediate Similarity	0.7373	NPC170101
Intermediate Similarity	0.7361	NPC316368
Intermediate Similarity	0.7361	NPC284236
Intermediate Similarity	0.736	NPC148185
Intermediate Similarity	0.735	NPC254588
Intermediate Similarity	0.7349	NPC478048
Intermediate Similarity	0.7347	NPC329992
Intermediate Similarity	0.734	NPC313063
Intermediate Similarity	0.734	NPC286301
Intermediate Similarity	0.733	NPC226759
Intermediate Similarity	0.732	NPC120012
Intermediate Similarity	0.7301	NPC3921
Intermediate Similarity	0.7299	NPC314596
Intermediate Similarity	0.7296	NPC473531
Intermediate Similarity	0.7296	NPC475453
Intermediate Similarity	0.7286	NPC193377
Intermediate Similarity	0.7286	NPC63105
Intermediate Similarity	0.7268	NPC216752
Intermediate Similarity	0.7259	NPC21956
Intermediate Similarity	0.7259	NPC191653
Intermediate Similarity	0.7251	NPC80472
Intermediate Similarity	0.7246	NPC124302
Intermediate Similarity	0.7246	NPC215098
Intermediate Similarity	0.7246	NPC73020
Intermediate Similarity	0.7246	NPC46744
Intermediate Similarity	0.7246	NPC70290
Intermediate Similarity	0.7246	NPC14622
Intermediate Similarity	0.7245	NPC471923
Intermediate Similarity	0.7245	NPC178851
Intermediate Similarity	0.7236	NPC316539
Intermediate Similarity	0.7231	NPC100420
Intermediate Similarity	0.7231	NPC17432
Intermediate Similarity	0.723	NPC476496
Intermediate Similarity	0.7228	NPC188217
Intermediate Similarity	0.7225	NPC316164
Intermediate Similarity	0.7222	NPC298778
Intermediate Similarity	0.7217	NPC257266
Intermediate Similarity	0.7217	NPC11708
Intermediate Similarity	0.7212	NPC314687
Intermediate Similarity	0.7211	NPC257847
Intermediate Similarity	0.7206	NPC241847
Intermediate Similarity	0.72	NPC469438
Intermediate Similarity	0.72	NPC469354
Intermediate Similarity	0.72	NPC470454
Intermediate Similarity	0.72	NPC199533
Intermediate Similarity	0.7194	NPC99216
Intermediate Similarity	0.7194	NPC7752
Intermediate Similarity	0.7192	NPC230098
Intermediate Similarity	0.7192	NPC186746
Intermediate Similarity	0.7192	NPC329790
Intermediate Similarity	0.719	NPC2173
Intermediate Similarity	0.719	NPC328700
Intermediate Similarity	0.719	NPC286135
Intermediate Similarity	0.719	NPC119818
Intermediate Similarity	0.719	NPC202771
Intermediate Similarity	0.7186	NPC473697
Intermediate Similarity	0.7184	NPC469815
Intermediate Similarity	0.7184	NPC469816
Intermediate Similarity	0.7183	NPC106840
Intermediate Similarity	0.7183	NPC476495
Intermediate Similarity	0.7183	NPC94687
Intermediate Similarity	0.7183	NPC257728
Intermediate Similarity	0.7179	NPC116838
Intermediate Similarity	0.7179	NPC329717
Intermediate Similarity	0.7179	NPC474858
Intermediate Similarity	0.7179	NPC22130
Intermediate Similarity	0.7178	NPC84494
Intermediate Similarity	0.7178	NPC245059
Intermediate Similarity	0.7178	NPC475566
Intermediate Similarity	0.7177	NPC226652
Intermediate Similarity	0.7177	NPC120671
Intermediate Similarity	0.7177	NPC314100
Intermediate Similarity	0.7177	NPC72788
Intermediate Similarity	0.7173	NPC478232
Intermediate Similarity	0.7172	NPC259905
Intermediate Similarity	0.7165	NPC470358
Intermediate Similarity	0.7165	NPC208676
Intermediate Similarity	0.7165	NPC130489
Intermediate Similarity	0.7165	NPC328093
Intermediate Similarity	0.7164	NPC196771
Intermediate Similarity	0.7164	NPC324220
Intermediate Similarity	0.7164	NPC312630
Intermediate Similarity	0.7164	NPC469397
Intermediate Similarity	0.7164	NPC475233
Intermediate Similarity	0.7157	NPC88176
Intermediate Similarity	0.7157	NPC149002
Intermediate Similarity	0.7157	NPC469459
Intermediate Similarity	0.7157	NPC469458
Intermediate Similarity	0.7157	NPC469396
Intermediate Similarity	0.7151	NPC471305
Intermediate Similarity	0.715	NPC125924
Intermediate Similarity	0.715	NPC195972
Intermediate Similarity	0.715	NPC213052
Intermediate Similarity	0.715	NPC158900
Intermediate Similarity	0.715	NPC98776
Intermediate Similarity	0.715	NPC153365
Intermediate Similarity	0.715	NPC208651
Intermediate Similarity	0.715	NPC206641
Intermediate Similarity	0.7143	NPC109990
Intermediate Similarity	0.7143	NPC164047
Intermediate Similarity	0.7143	NPC475161
Intermediate Similarity	0.7143	NPC470448
Intermediate Similarity	0.7143	NPC470452
Intermediate Similarity	0.7143	NPC477860
Intermediate Similarity	0.7143	NPC470453
Intermediate Similarity	0.7136	NPC326895
Intermediate Similarity	0.7135	NPC478250
Intermediate Similarity	0.7128	NPC35345
Intermediate Similarity	0.7123	NPC313582
Intermediate Similarity	0.7122	NPC470642
Intermediate Similarity	0.7121	NPC473094
Intermediate Similarity	0.7121	NPC249977
Intermediate Similarity	0.712	NPC137813
Intermediate Similarity	0.7114	NPC470667
Intermediate Similarity	0.7114	NPC474345
Intermediate Similarity	0.7114	NPC68381
Intermediate Similarity	0.7114	NPC186800
Intermediate Similarity	0.7108	NPC475662
Intermediate Similarity	0.7108	NPC162694
Intermediate Similarity	0.7108	NPC473631
Intermediate Similarity	0.7108	NPC293227
Intermediate Similarity	0.7108	NPC473717
Intermediate Similarity	0.7107	NPC178281
Intermediate Similarity	0.7101	NPC314672
Intermediate Similarity	0.71	NPC477617
Intermediate Similarity	0.7098	NPC148323
Intermediate Similarity	0.7098	NPC115123
Intermediate Similarity	0.7098	NPC283480
Intermediate Similarity	0.7098	NPC109765
Intermediate Similarity	0.7098	NPC239113
Intermediate Similarity	0.7094	NPC108191
Intermediate Similarity	0.7094	NPC93685
Intermediate Similarity	0.7092	NPC206815
Intermediate Similarity	0.7092	NPC145847
Intermediate Similarity	0.7085	NPC473096
Intermediate Similarity	0.7085	NPC473095
Intermediate Similarity	0.7085	NPC117911
Intermediate Similarity	0.7083	NPC185103
Intermediate Similarity	0.7079	NPC289876
Intermediate Similarity	0.7079	NPC11062
Intermediate Similarity	0.7079	NPC79736
Intermediate Similarity	0.7079	NPC67629
Intermediate Similarity	0.7077	NPC474936
Intermediate Similarity	0.7074	NPC473149
Intermediate Similarity	0.7071	NPC469419
Intermediate Similarity	0.7071	NPC174734
Intermediate Similarity	0.7071	NPC118162
Intermediate Similarity	0.7071	NPC320471
Intermediate Similarity	0.7071	NPC291742
Intermediate Similarity	0.7071	NPC255787
Intermediate Similarity	0.7071	NPC474042
Intermediate Similarity	0.7071	NPC83049
Intermediate Similarity	0.7068	NPC36130
Intermediate Similarity	0.7068	NPC134905
Intermediate Similarity	0.7065	NPC472054
Intermediate Similarity	0.7065	NPC203751
Intermediate Similarity	0.7065	NPC199357
Intermediate Similarity	0.7065	NPC477881
Intermediate Similarity	0.7062	NPC187205

Drug Structure

NPD7999 OpenBabel08211712032D 51 57 0 0 1 0 0 0 0 0999 V2000 -5.5959 -5.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8514 -3.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5384 -3.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -6.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0003 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -3.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2981 -5.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -0.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0003 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -2.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2981 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4470 -4.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0003 -3.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -4.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8297 -1.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -3.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -2.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2981 -3.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -3.1174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1707 -0.9678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7317 0.4345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4470 -3.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -5.7433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0123 -5.3894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7180 -6.0470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9960 -3.5171 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.5959 -3.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -4.7821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9302 1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -0.3361 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3830 -6.4009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -5.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 -7.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -2.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4352 2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1492 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 0.5753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -4.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -3.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9513 1.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 -4.4784 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 -2.1786 -7.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 -5.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -7.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 37 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 3 0 0 0 0 7 23 2 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 12 3 0 0 0 0 11 20 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 25 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 43 1 0 0 0 0 17 28 2 0 0 0 0 18 22 1 0 0 0 0 19 3 1 6 0 0 0 19 30 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 25 32 1 0 0 0 0 25 45 1 6 0 0 0 26 36 1 6 0 0 0 26 48 1 0 0 0 0 27 16 1 6 0 0 0 27 36 1 0 0 0 0 27 46 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 34 1 0 0 0 0 29 37 1 1 0 0 0 30 31 1 0 0 0 0 30 38 1 6 0 0 0 31 39 1 6 0 0 0 32 47 1 0 0 0 0 33 40 2 0 0 0 0 33 45 1 0 0 0 0 34 44 1 0 0 0 0 34 47 1 1 0 0 0 35 41 2 0 0 0 0 35 43 1 0 0 0 0 35 46 1 0 0 0 0 36 12 1 6 0 0 0 36 48 1 0 0 0 0 37 49 1 0 0 0 0 38 50 1 0 0 0 0 39 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001419
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	70682998
ChEBI
CAS Number

Drug Properties

Molecular Weight	657.22
ALogP	1.132
MLogP	4.1
XLogP	4.269
HDA	11
HBD	3
Rotatable Bonds	15
TPSA	154.54
RO5 Violation	1