NPASS drugs

Drug Information

Drug ID:	NPD6003
Drug Name:
Molecular Formula:	C24H30O5
Canonical SMILES:	CC#CCC(C(/C=C/C1C(O)CC2C1c1cccc(c1O2)CCCC(=O)O)O)C
Standard InCHI:	InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+
Standard InCHIKey:	CTPOHARTNNSRSR-OUKQBFOZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6003

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	191
0.1-0.2	847
0.2-0.3	1826
0.3-0.4	3902
0.4-0.5	8399
0.5-0.6	4812
0.6-0.7	8715
0.7-0.8	2189
0.8-0.85	9
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	0.8112	NPC475011
Intermediate Similarity	0.8077	NPC73422
Intermediate Similarity	0.8077	NPC310399
Intermediate Similarity	0.8067	NPC66991
Intermediate Similarity	0.8043	NPC81641
Intermediate Similarity	0.8013	NPC209473
Intermediate Similarity	0.8013	NPC329743
Intermediate Similarity	0.8	NPC20360
Intermediate Similarity	0.8	NPC286038
Intermediate Similarity	0.7945	NPC476025
Intermediate Similarity	0.7945	NPC475028
Intermediate Similarity	0.7911	NPC90336
Intermediate Similarity	0.7905	NPC184053
Intermediate Similarity	0.7867	NPC10302
Intermediate Similarity	0.7867	NPC105381
Intermediate Similarity	0.7862	NPC475029
Intermediate Similarity	0.7862	NPC476018
Intermediate Similarity	0.7852	NPC229916
Intermediate Similarity	0.7847	NPC31849
Intermediate Similarity	0.7838	NPC475044
Intermediate Similarity	0.7838	NPC475063
Intermediate Similarity	0.7832	NPC196979
Intermediate Similarity	0.7832	NPC470977
Intermediate Similarity	0.7832	NPC470976
Intermediate Similarity	0.7826	NPC150026
Intermediate Similarity	0.7793	NPC34456
Intermediate Similarity	0.7785	NPC131971
Intermediate Similarity	0.7778	NPC253591
Intermediate Similarity	0.7763	NPC469700
Intermediate Similarity	0.7762	NPC282230
Intermediate Similarity	0.7762	NPC183348
Intermediate Similarity	0.7748	NPC106126
Intermediate Similarity	0.7748	NPC108994
Intermediate Similarity	0.7748	NPC163898
Intermediate Similarity	0.7742	NPC290671
Intermediate Similarity	0.7733	NPC184607
Intermediate Similarity	0.7724	NPC163557
Intermediate Similarity	0.7724	NPC26394
Intermediate Similarity	0.7718	NPC100675
Intermediate Similarity	0.7718	NPC155552
Intermediate Similarity	0.7718	NPC51181
Intermediate Similarity	0.7712	NPC236166
Intermediate Similarity	0.7708	NPC118114
Intermediate Similarity	0.7708	NPC12875
Intermediate Similarity	0.7708	NPC17343
Intermediate Similarity	0.7708	NPC206224
Intermediate Similarity	0.7708	NPC474246
Intermediate Similarity	0.7708	NPC196765
Intermediate Similarity	0.7708	NPC228369
Intermediate Similarity	0.7708	NPC150011
Intermediate Similarity	0.7708	NPC15083
Intermediate Similarity	0.7708	NPC474143
Intermediate Similarity	0.7708	NPC476166
Intermediate Similarity	0.7708	NPC164574
Intermediate Similarity	0.7708	NPC129784
Intermediate Similarity	0.7708	NPC129106
Intermediate Similarity	0.7708	NPC300875
Intermediate Similarity	0.7708	NPC280653
Intermediate Similarity	0.7708	NPC236014
Intermediate Similarity	0.7708	NPC268917
Intermediate Similarity	0.7708	NPC207892
Intermediate Similarity	0.7703	NPC474943
Intermediate Similarity	0.7703	NPC327612
Intermediate Similarity	0.7703	NPC148738
Intermediate Similarity	0.7703	NPC319870
Intermediate Similarity	0.7703	NPC151946
Intermediate Similarity	0.7703	NPC475005
Intermediate Similarity	0.7703	NPC73078
Intermediate Similarity	0.7692	NPC170546
Intermediate Similarity	0.7692	NPC66246
Intermediate Similarity	0.7692	NPC939
Intermediate Similarity	0.7687	NPC26954
Intermediate Similarity	0.7687	NPC38099
Intermediate Similarity	0.7682	NPC472344
Intermediate Similarity	0.7682	NPC476310
Intermediate Similarity	0.7682	NPC476164
Intermediate Similarity	0.7677	NPC474735
Intermediate Similarity	0.7677	NPC261659
Intermediate Similarity	0.7676	NPC469386
Intermediate Similarity	0.7676	NPC473993
Intermediate Similarity	0.7676	NPC121104
Intermediate Similarity	0.7671	NPC204353
Intermediate Similarity	0.7671	NPC50896
Intermediate Similarity	0.7671	NPC326600
Intermediate Similarity	0.7667	NPC470937
Intermediate Similarity	0.766	NPC477213
Intermediate Similarity	0.7655	NPC230219
Intermediate Similarity	0.7655	NPC13005
Intermediate Similarity	0.7655	NPC51262
Intermediate Similarity	0.7655	NPC317601
Intermediate Similarity	0.7655	NPC18842
Intermediate Similarity	0.7655	NPC329427
Intermediate Similarity	0.7655	NPC269421
Intermediate Similarity	0.7655	NPC194277
Intermediate Similarity	0.7651	NPC147379
Intermediate Similarity	0.7651	NPC475045
Intermediate Similarity	0.7651	NPC475012
Intermediate Similarity	0.7639	NPC86774
Intermediate Similarity	0.7639	NPC27187
Intermediate Similarity	0.7639	NPC475880
Intermediate Similarity	0.7639	NPC470225
Intermediate Similarity	0.7639	NPC327457
Intermediate Similarity	0.7639	NPC475102
Intermediate Similarity	0.7636	NPC254071
Intermediate Similarity	0.7636	NPC149502
Intermediate Similarity	0.7636	NPC222665
Intermediate Similarity	0.7636	NPC271755
Intermediate Similarity	0.7635	NPC155963
Intermediate Similarity	0.7632	NPC71739
Intermediate Similarity	0.7632	NPC247221
Intermediate Similarity	0.7632	NPC469385
Intermediate Similarity	0.7632	NPC223185
Intermediate Similarity	0.7632	NPC96216
Intermediate Similarity	0.7632	NPC474939
Intermediate Similarity	0.7632	NPC470909
Intermediate Similarity	0.7622	NPC473744
Intermediate Similarity	0.7619	NPC202729
Intermediate Similarity	0.7613	NPC88886
Intermediate Similarity	0.7613	NPC104172
Intermediate Similarity	0.7609	NPC193193
Intermediate Similarity	0.7609	NPC474874
Intermediate Similarity	0.7606	NPC474476
Intermediate Similarity	0.76	NPC183642
Intermediate Similarity	0.76	NPC310370
Intermediate Similarity	0.76	NPC287286
Intermediate Similarity	0.76	NPC195357
Intermediate Similarity	0.76	NPC152771
Intermediate Similarity	0.7589	NPC474237
Intermediate Similarity	0.7589	NPC89630
Intermediate Similarity	0.7586	NPC181497
Intermediate Similarity	0.7586	NPC271945
Intermediate Similarity	0.7586	NPC233692
Intermediate Similarity	0.7584	NPC211110
Intermediate Similarity	0.7584	NPC279573
Intermediate Similarity	0.7582	NPC118059
Intermediate Similarity	0.7582	NPC133060
Intermediate Similarity	0.7582	NPC470554
Intermediate Similarity	0.7582	NPC288910
Intermediate Similarity	0.7582	NPC212697
Intermediate Similarity	0.7582	NPC3982
Intermediate Similarity	0.758	NPC473236
Intermediate Similarity	0.7568	NPC156502
Intermediate Similarity	0.7568	NPC177160
Intermediate Similarity	0.7568	NPC27721
Intermediate Similarity	0.7568	NPC10737
Intermediate Similarity	0.7568	NPC223616
Intermediate Similarity	0.7568	NPC317045
Intermediate Similarity	0.7568	NPC29799
Intermediate Similarity	0.7568	NPC477939
Intermediate Similarity	0.7568	NPC209985
Intermediate Similarity	0.7568	NPC263367
Intermediate Similarity	0.7568	NPC54743
Intermediate Similarity	0.7568	NPC246177
Intermediate Similarity	0.7566	NPC294432
Intermediate Similarity	0.7566	NPC470556
Intermediate Similarity	0.7566	NPC130206
Intermediate Similarity	0.7564	NPC475379
Intermediate Similarity	0.7564	NPC140133
Intermediate Similarity	0.7564	NPC470908
Intermediate Similarity	0.7562	NPC218818
Intermediate Similarity	0.7556	NPC235250
Intermediate Similarity	0.7554	NPC96423
Intermediate Similarity	0.7552	NPC477211
Intermediate Similarity	0.7552	NPC319422
Intermediate Similarity	0.7552	NPC477214
Intermediate Similarity	0.7552	NPC477212
Intermediate Similarity	0.7551	NPC97834
Intermediate Similarity	0.7551	NPC224475
Intermediate Similarity	0.7551	NPC62366
Intermediate Similarity	0.7551	NPC223008
Intermediate Similarity	0.7551	NPC115335
Intermediate Similarity	0.7551	NPC180716
Intermediate Similarity	0.7551	NPC225696
Intermediate Similarity	0.7551	NPC200154
Intermediate Similarity	0.7551	NPC198154
Intermediate Similarity	0.7551	NPC55149
Intermediate Similarity	0.7551	NPC307412
Intermediate Similarity	0.7551	NPC477210
Intermediate Similarity	0.7551	NPC296915
Intermediate Similarity	0.7551	NPC213173
Intermediate Similarity	0.755	NPC470856
Intermediate Similarity	0.755	NPC307287
Intermediate Similarity	0.7548	NPC161955
Intermediate Similarity	0.7548	NPC146388
Intermediate Similarity	0.7547	NPC469936
Intermediate Similarity	0.7547	NPC109967
Intermediate Similarity	0.7547	NPC129053
Intermediate Similarity	0.7547	NPC321372
Intermediate Similarity	0.7547	NPC474738
Intermediate Similarity	0.7547	NPC474609
Intermediate Similarity	0.7547	NPC165483
Intermediate Similarity	0.7547	NPC78554
Intermediate Similarity	0.7547	NPC475797
Intermediate Similarity	0.7534	NPC470160
Intermediate Similarity	0.7533	NPC221134
Intermediate Similarity	0.7533	NPC312881
Intermediate Similarity	0.7533	NPC71903
Intermediate Similarity	0.7532	NPC73320
Intermediate Similarity	0.7532	NPC470910
Intermediate Similarity	0.7532	NPC470357

Drug Structure

NPD6003 OpenBabel08211708292D 32 34 0 0 1 0 0 0 0 0999 V2000 4.0602 -2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -6.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -3.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 -5.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 1.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 2.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -3.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -4.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -5.7461 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6723 -0.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4131 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8358 -1.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -4.9669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6789 -1.9197 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8362 -0.4828 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5023 3.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -1.9305 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8425 -0.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -5.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -2.3914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 4.1405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 2.5684 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 0.2461 -6.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 -2.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 3.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 3 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013267
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282428
ChEBI
CAS Number

Drug Properties

Molecular Weight	398.21
ALogP	-0.1301
MLogP	3.55
XLogP	3.434
HDA	4
HBD	3
Rotatable Bonds	12
TPSA	86.99
RO5 Violation	0