NPASS drugs

Drug Information

Drug ID:	NPD8029
Drug Name:
Molecular Formula:	C36H52O11
Canonical SMILES:	CCCCC1(CC[C@@]2(O[C@H]1/C=C/C(=C/C(=O)O)/C)CC[C@@H]([C@H](O2)C/C=C(/C=C/[C@@H]([C@H](/C=C/C(=O)O)C)O)C)C)OC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35?,36-/m0/s1
Standard InCHIKey:	ZESGNAJSBDILTB-BUCOAGSWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8029

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	136
0.1-0.2	664
0.2-0.3	2489
0.3-0.4	4527
0.4-0.5	11129
0.5-0.6	7016
0.6-0.7	4155
0.7-0.8	725
0.8-0.85	40
0.85-0.9	8
0.9-0.95	0
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	0.957	NPC203627
High Similarity	0.8901	NPC313658
High Similarity	0.8901	NPC316138
High Similarity	0.8632	NPC472196
High Similarity	0.8632	NPC472195
High Similarity	0.8632	NPC238090
High Similarity	0.8571	NPC475653
High Similarity	0.8557	NPC255410
High Similarity	0.8542	NPC159698
Intermediate Similarity	0.8478	NPC471494
Intermediate Similarity	0.8469	NPC120299
Intermediate Similarity	0.8454	NPC300710
Intermediate Similarity	0.84	NPC154132
Intermediate Similarity	0.84	NPC2313
Intermediate Similarity	0.84	NPC475157
Intermediate Similarity	0.84	NPC475655
Intermediate Similarity	0.84	NPC57586
Intermediate Similarity	0.84	NPC471637
Intermediate Similarity	0.8387	NPC311163
Intermediate Similarity	0.8367	NPC173329
Intermediate Similarity	0.8367	NPC288350
Intermediate Similarity	0.8317	NPC473596
Intermediate Similarity	0.8298	NPC199382
Intermediate Similarity	0.8283	NPC475332
Intermediate Similarity	0.8252	NPC315070
Intermediate Similarity	0.8247	NPC109406
Intermediate Similarity	0.8247	NPC159092
Intermediate Similarity	0.8235	NPC197736
Intermediate Similarity	0.8211	NPC470137
Intermediate Similarity	0.82	NPC255592
Intermediate Similarity	0.82	NPC308567
Intermediate Similarity	0.82	NPC261377
Intermediate Similarity	0.8163	NPC256368
Intermediate Similarity	0.8144	NPC476075
Intermediate Similarity	0.8144	NPC206679
Intermediate Similarity	0.8144	NPC476084
Intermediate Similarity	0.8144	NPC114172
Intermediate Similarity	0.8144	NPC471324
Intermediate Similarity	0.8144	NPC472197
Intermediate Similarity	0.8105	NPC475186
Intermediate Similarity	0.8105	NPC118077
Intermediate Similarity	0.8095	NPC193765
Intermediate Similarity	0.8043	NPC184208
Intermediate Similarity	0.8043	NPC315731
Intermediate Similarity	0.8043	NPC8538
Intermediate Similarity	0.802	NPC83895
Intermediate Similarity	0.802	NPC187761
Intermediate Similarity	0.8019	NPC133625
Intermediate Similarity	0.8	NPC208473
Intermediate Similarity	0.798	NPC71589
Intermediate Similarity	0.7961	NPC201191
Intermediate Similarity	0.7959	NPC470379
Intermediate Similarity	0.7959	NPC472199
Intermediate Similarity	0.7959	NPC470373
Intermediate Similarity	0.7959	NPC477749
Intermediate Similarity	0.7925	NPC473807
Intermediate Similarity	0.7921	NPC40812
Intermediate Similarity	0.7905	NPC476740
Intermediate Similarity	0.7905	NPC476738
Intermediate Similarity	0.79	NPC272050
Intermediate Similarity	0.7885	NPC309398
Intermediate Similarity	0.7885	NPC474581
Intermediate Similarity	0.7885	NPC473816
Intermediate Similarity	0.7885	NPC475367
Intermediate Similarity	0.7879	NPC320552
Intermediate Similarity	0.7879	NPC320089
Intermediate Similarity	0.7879	NPC476049
Intermediate Similarity	0.7876	NPC473228
Intermediate Similarity	0.7876	NPC470829
Intermediate Similarity	0.7872	NPC44261
Intermediate Similarity	0.787	NPC297945
Intermediate Similarity	0.787	NPC126897
Intermediate Similarity	0.7857	NPC202886
Intermediate Similarity	0.7857	NPC177668
Intermediate Similarity	0.7857	NPC3952
Intermediate Similarity	0.7843	NPC161855
Intermediate Similarity	0.7812	NPC61527
Intermediate Similarity	0.781	NPC469869
Intermediate Similarity	0.78	NPC472198
Intermediate Similarity	0.78	NPC469491
Intermediate Similarity	0.78	NPC294293
Intermediate Similarity	0.7789	NPC475035
Intermediate Similarity	0.7789	NPC473308
Intermediate Similarity	0.7789	NPC266718
Intermediate Similarity	0.7767	NPC475053
Intermediate Similarity	0.7755	NPC285588
Intermediate Similarity	0.7755	NPC477748
Intermediate Similarity	0.7755	NPC133450
Intermediate Similarity	0.7745	NPC266842
Intermediate Similarity	0.7732	NPC475037
Intermediate Similarity	0.7723	NPC36954
Intermediate Similarity	0.7706	NPC17791
Intermediate Similarity	0.7685	NPC313668
Intermediate Similarity	0.7685	NPC315836
Intermediate Similarity	0.7684	NPC170286
Intermediate Similarity	0.7684	NPC142111
Intermediate Similarity	0.7684	NPC473315
Intermediate Similarity	0.7677	NPC473311
Intermediate Similarity	0.7677	NPC473904
Intermediate Similarity	0.7677	NPC327253
Intermediate Similarity	0.767	NPC187268
Intermediate Similarity	0.7658	NPC305044
Intermediate Similarity	0.7658	NPC265290
Intermediate Similarity	0.7647	NPC476315
Intermediate Similarity	0.7647	NPC473291
Intermediate Similarity	0.7647	NPC279621
Intermediate Similarity	0.7647	NPC472995
Intermediate Similarity	0.7647	NPC306041
Intermediate Similarity	0.7636	NPC317460
Intermediate Similarity	0.7636	NPC328074
Intermediate Similarity	0.7636	NPC321272
Intermediate Similarity	0.7636	NPC470025
Intermediate Similarity	0.7634	NPC139712
Intermediate Similarity	0.7632	NPC48692
Intermediate Similarity	0.7629	NPC186332
Intermediate Similarity	0.7629	NPC47220
Intermediate Similarity	0.7629	NPC47937
Intermediate Similarity	0.7629	NPC164393
Intermediate Similarity	0.7619	NPC313569
Intermediate Similarity	0.7615	NPC89408
Intermediate Similarity	0.7611	NPC13710
Intermediate Similarity	0.7604	NPC186155
Intermediate Similarity	0.7604	NPC78673
Intermediate Similarity	0.7604	NPC160517
Intermediate Similarity	0.76	NPC110072
Intermediate Similarity	0.76	NPC472010
Intermediate Similarity	0.76	NPC30515
Intermediate Similarity	0.7593	NPC470024
Intermediate Similarity	0.7579	NPC477390
Intermediate Similarity	0.7579	NPC477385
Intermediate Similarity	0.7579	NPC251026
Intermediate Similarity	0.7576	NPC471054
Intermediate Similarity	0.7576	NPC139418
Intermediate Similarity	0.7576	NPC212598
Intermediate Similarity	0.757	NPC472749
Intermediate Similarity	0.757	NPC472751
Intermediate Similarity	0.757	NPC239961
Intermediate Similarity	0.757	NPC172867
Intermediate Similarity	0.757	NPC82251
Intermediate Similarity	0.7568	NPC470027
Intermediate Similarity	0.7568	NPC264153
Intermediate Similarity	0.7565	NPC183353
Intermediate Similarity	0.7565	NPC469812
Intermediate Similarity	0.7565	NPC170880
Intermediate Similarity	0.7553	NPC470147
Intermediate Similarity	0.7553	NPC133226
Intermediate Similarity	0.7551	NPC471055
Intermediate Similarity	0.7551	NPC471056
Intermediate Similarity	0.7549	NPC170204
Intermediate Similarity	0.7526	NPC182383
Intermediate Similarity	0.7526	NPC242233
Intermediate Similarity	0.7526	NPC475034
Intermediate Similarity	0.7525	NPC478036
Intermediate Similarity	0.7525	NPC475912
Intermediate Similarity	0.7525	NPC478037
Intermediate Similarity	0.7525	NPC61201
Intermediate Similarity	0.7525	NPC476300
Intermediate Similarity	0.7524	NPC476611
Intermediate Similarity	0.7524	NPC154127
Intermediate Similarity	0.7524	NPC198992
Intermediate Similarity	0.7524	NPC219038
Intermediate Similarity	0.7524	NPC20673
Intermediate Similarity	0.75	NPC106912
Intermediate Similarity	0.75	NPC2379
Intermediate Similarity	0.75	NPC31019
Intermediate Similarity	0.75	NPC51004
Intermediate Similarity	0.75	NPC313670
Intermediate Similarity	0.75	NPC476004
Intermediate Similarity	0.75	NPC474761
Intermediate Similarity	0.75	NPC108682
Intermediate Similarity	0.75	NPC469957
Intermediate Similarity	0.75	NPC263087
Intermediate Similarity	0.75	NPC473448
Intermediate Similarity	0.75	NPC109376
Intermediate Similarity	0.75	NPC472263
Intermediate Similarity	0.75	NPC469880
Intermediate Similarity	0.75	NPC469959
Intermediate Similarity	0.75	NPC471569
Intermediate Similarity	0.75	NPC27314
Intermediate Similarity	0.75	NPC475855
Intermediate Similarity	0.75	NPC65700
Intermediate Similarity	0.7477	NPC474917
Intermediate Similarity	0.7477	NPC472748
Intermediate Similarity	0.7476	NPC143446
Intermediate Similarity	0.7476	NPC54731
Intermediate Similarity	0.7475	NPC106051
Intermediate Similarity	0.7475	NPC227379
Intermediate Similarity	0.7475	NPC474471
Intermediate Similarity	0.7474	NPC112868
Intermediate Similarity	0.7474	NPC469469
Intermediate Similarity	0.7456	NPC475309
Intermediate Similarity	0.7456	NPC234522
Intermediate Similarity	0.7455	NPC316708
Intermediate Similarity	0.7453	NPC471599
Intermediate Similarity	0.7453	NPC195510
Intermediate Similarity	0.7453	NPC13171
Intermediate Similarity	0.7451	NPC474247
Intermediate Similarity	0.7451	NPC474338
Intermediate Similarity	0.7451	NPC474035
Intermediate Similarity	0.7451	NPC81386

Drug Structure

NPD8029 OpenBabel08211712032D 51 52 0 0 1 0 0 0 0 0999 V2000 -2.5085 -2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 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 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 -2.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9568 -1.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 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 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 2.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 1.9829 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 -1.9909 -0.9659 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 -1.7321 1.0000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 -1.7321 8.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 2 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 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 3.5831 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 -2.3949 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 4.5745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 3.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 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 -3.1882 2.2090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 -2.5254 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 3.8092 0.0000 H 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 6 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 24 2 0 0 0 0 10 14 2 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 26 4 1 6 0 0 0 26 28 1 0 0 0 0 27 5 1 1 0 0 0 27 29 1 0 0 0 0 28 12 1 6 0 0 0 28 37 1 0 0 0 0 29 13 1 6 0 0 0 29 45 1 0 0 0 0 30 35 1 1 0 0 0 30 46 1 0 0 0 0 31 38 2 0 0 0 0 31 39 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 42 2 0 0 0 0 33 43 1 0 0 0 0 34 44 2 0 0 0 0 34 47 1 0 0 0 0 35 47 1 0 0 0 0 36 20 1 6 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 48 1 0 0 0 0 39 49 1 0 0 0 0 41 50 1 0 0 0 0 43 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001206
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9939560
ChEBI
CAS Number

Drug Properties

Molecular Weight	660.35
ALogP	1.2814
MLogP	4.21
XLogP	5.272
HDA	11
HBD	4
Rotatable Bonds	27
TPSA	176.89
RO5 Violation	3