NPASS drugs

Drug Information

Drug ID:	NPD1699
Drug Name:
Molecular Formula:	C15H18O5
Canonical SMILES:	OC(=O)CC1Cc2c(O1)c(C)c(c(c2C)OC(=O)C)C
Standard InCHI:	InChI=1S/C15H18O5/c1-7-8(2)15-12(5-11(20-15)6-13(17)18)9(3)14(7)19-10(4)16/h11H,5-6H2,1-4H3,(H,17,18)
Standard InCHIKey:	QLWBKUUORSULMI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1699

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	207
0.1-0.2	887
0.2-0.3	2308
0.3-0.4	4794
0.4-0.5	8714
0.5-0.6	4012
0.6-0.7	8454
0.7-0.8	1500
0.8-0.85	13
0.85-0.9	1
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	0.8538	NPC320847
Intermediate Similarity	0.8258	NPC279118
Intermediate Similarity	0.8194	NPC470357
Intermediate Similarity	0.8138	NPC8817
Intermediate Similarity	0.8125	NPC75694
Intermediate Similarity	0.8082	NPC470359
Intermediate Similarity	0.8069	NPC169682
Intermediate Similarity	0.8056	NPC469385
Intermediate Similarity	0.8041	NPC477672
Intermediate Similarity	0.8041	NPC477673
Intermediate Similarity	0.8014	NPC98395
Intermediate Similarity	0.8014	NPC137296
Intermediate Similarity	0.8	NPC477671
Intermediate Similarity	0.8	NPC477687
Intermediate Similarity	0.7984	NPC238075
Intermediate Similarity	0.7956	NPC11089
Intermediate Similarity	0.7947	NPC477674
Intermediate Similarity	0.7947	NPC477675
Intermediate Similarity	0.7933	NPC477669
Intermediate Similarity	0.7931	NPC475813
Intermediate Similarity	0.7931	NPC274085
Intermediate Similarity	0.7931	NPC89664
Intermediate Similarity	0.7872	NPC156967
Intermediate Similarity	0.7872	NPC472599
Intermediate Similarity	0.7868	NPC469386
Intermediate Similarity	0.7867	NPC271681
Intermediate Similarity	0.7867	NPC273483
Intermediate Similarity	0.7867	NPC477690
Intermediate Similarity	0.7847	NPC149533
Intermediate Similarity	0.7843	NPC477692
Intermediate Similarity	0.7826	NPC325003
Intermediate Similarity	0.7823	NPC211565
Intermediate Similarity	0.7823	NPC471346
Intermediate Similarity	0.7823	NPC60389
Intermediate Similarity	0.7815	NPC477691
Intermediate Similarity	0.781	NPC81261
Intermediate Similarity	0.7801	NPC291119
Intermediate Similarity	0.7801	NPC281169
Intermediate Similarity	0.7801	NPC51087
Intermediate Similarity	0.7801	NPC161856
Intermediate Similarity	0.7801	NPC475011
Intermediate Similarity	0.78	NPC175617
Intermediate Similarity	0.7793	NPC329493
Intermediate Similarity	0.7792	NPC143050
Intermediate Similarity	0.7785	NPC233267
Intermediate Similarity	0.7785	NPC291049
Intermediate Similarity	0.777	NPC469425
Intermediate Similarity	0.7748	NPC471349
Intermediate Similarity	0.7748	NPC471347
Intermediate Similarity	0.7744	NPC96423
Intermediate Similarity	0.7742	NPC24761
Intermediate Similarity	0.774	NPC472344
Intermediate Similarity	0.7733	NPC119929
Intermediate Similarity	0.7733	NPC477676
Intermediate Similarity	0.7733	NPC179178
Intermediate Similarity	0.773	NPC27394
Intermediate Similarity	0.7718	NPC5537
Intermediate Similarity	0.7718	NPC105415
Intermediate Similarity	0.7698	NPC296158
Intermediate Similarity	0.7692	NPC470722
Intermediate Similarity	0.7692	NPC245058
Intermediate Similarity	0.7692	NPC156888
Intermediate Similarity	0.7692	NPC6100
Intermediate Similarity	0.7692	NPC470721
Intermediate Similarity	0.7687	NPC471305
Intermediate Similarity	0.7682	NPC133856
Intermediate Similarity	0.7677	NPC47623
Intermediate Similarity	0.7676	NPC476018
Intermediate Similarity	0.7676	NPC475029
Intermediate Similarity	0.7655	NPC165172
Intermediate Similarity	0.7647	NPC149618
Intermediate Similarity	0.7647	NPC89625
Intermediate Similarity	0.7643	NPC156082
Intermediate Similarity	0.7643	NPC17432
Intermediate Similarity	0.7643	NPC258073
Intermediate Similarity	0.7639	NPC476025
Intermediate Similarity	0.7639	NPC475028
Intermediate Similarity	0.7634	NPC242580
Intermediate Similarity	0.7634	NPC126759
Intermediate Similarity	0.7634	NPC236070
Intermediate Similarity	0.7632	NPC281272
Intermediate Similarity	0.7628	NPC269117
Intermediate Similarity	0.7625	NPC17219
Intermediate Similarity	0.7622	NPC115861
Intermediate Similarity	0.7619	NPC470556
Intermediate Similarity	0.7619	NPC51106
Intermediate Similarity	0.7619	NPC112829
Intermediate Similarity	0.7619	NPC294432
Intermediate Similarity	0.7613	NPC218818
Intermediate Similarity	0.7613	NPC239118
Intermediate Similarity	0.7613	NPC4950
Intermediate Similarity	0.7606	NPC477210
Intermediate Similarity	0.7606	NPC213122
Intermediate Similarity	0.7603	NPC67650
Intermediate Similarity	0.7603	NPC1704
Intermediate Similarity	0.7603	NPC470856
Intermediate Similarity	0.7603	NPC90411
Intermediate Similarity	0.7603	NPC257003
Intermediate Similarity	0.76	NPC37139
Intermediate Similarity	0.76	NPC219560
Intermediate Similarity	0.7597	NPC146211
Intermediate Similarity	0.7595	NPC112981
Intermediate Similarity	0.7589	NPC317601
Intermediate Similarity	0.7589	NPC329427
Intermediate Similarity	0.7589	NPC470160
Intermediate Similarity	0.7586	NPC216312
Intermediate Similarity	0.7586	NPC275356
Intermediate Similarity	0.7586	NPC471602
Intermediate Similarity	0.7586	NPC476477
Intermediate Similarity	0.7586	NPC299405
Intermediate Similarity	0.7586	NPC111422
Intermediate Similarity	0.7586	NPC29771
Intermediate Similarity	0.7586	NPC306835
Intermediate Similarity	0.7586	NPC256463
Intermediate Similarity	0.7584	NPC473927
Intermediate Similarity	0.7584	NPC286038
Intermediate Similarity	0.7582	NPC135522
Intermediate Similarity	0.7582	NPC60084
Intermediate Similarity	0.7582	NPC290927
Intermediate Similarity	0.7582	NPC472799
Intermediate Similarity	0.758	NPC144843
Intermediate Similarity	0.7574	NPC248786
Intermediate Similarity	0.7571	NPC196193
Intermediate Similarity	0.7569	NPC471542
Intermediate Similarity	0.7568	NPC470909
Intermediate Similarity	0.7568	NPC96216
Intermediate Similarity	0.7568	NPC474939
Intermediate Similarity	0.7568	NPC33653
Intermediate Similarity	0.7568	NPC184738
Intermediate Similarity	0.7568	NPC307895
Intermediate Similarity	0.7568	NPC471451
Intermediate Similarity	0.7568	NPC213900
Intermediate Similarity	0.7568	NPC470553
Intermediate Similarity	0.7564	NPC470358
Intermediate Similarity	0.7552	NPC470844
Intermediate Similarity	0.7551	NPC469579
Intermediate Similarity	0.755	NPC469416
Intermediate Similarity	0.755	NPC471348
Intermediate Similarity	0.755	NPC228906
Intermediate Similarity	0.755	NPC70764
Intermediate Similarity	0.7548	NPC158542
Intermediate Similarity	0.7548	NPC123153
Intermediate Similarity	0.7547	NPC20216
Intermediate Similarity	0.7547	NPC472452
Intermediate Similarity	0.7534	NPC147542
Intermediate Similarity	0.7534	NPC477535
Intermediate Similarity	0.7534	NPC475063
Intermediate Similarity	0.7534	NPC42262
Intermediate Similarity	0.7534	NPC327916
Intermediate Similarity	0.7534	NPC241349
Intermediate Similarity	0.7534	NPC475044
Intermediate Similarity	0.7534	NPC37992
Intermediate Similarity	0.7534	NPC32749
Intermediate Similarity	0.7534	NPC220496
Intermediate Similarity	0.7534	NPC477537
Intermediate Similarity	0.7534	NPC187690
Intermediate Similarity	0.7533	NPC71055
Intermediate Similarity	0.7533	NPC166583
Intermediate Similarity	0.7533	NPC66991
Intermediate Similarity	0.7533	NPC53362
Intermediate Similarity	0.7533	NPC261502
Intermediate Similarity	0.7532	NPC173587
Intermediate Similarity	0.7532	NPC475055
Intermediate Similarity	0.7532	NPC208120
Intermediate Similarity	0.7532	NPC308156
Intermediate Similarity	0.7532	NPC267242
Intermediate Similarity	0.7519	NPC139047
Intermediate Similarity	0.7518	NPC474246
Intermediate Similarity	0.7518	NPC474143
Intermediate Similarity	0.7518	NPC474237
Intermediate Similarity	0.7518	NPC7012
Intermediate Similarity	0.7517	NPC475005
Intermediate Similarity	0.7517	NPC265335
Intermediate Similarity	0.7517	NPC470554
Intermediate Similarity	0.7517	NPC288910
Intermediate Similarity	0.7517	NPC118059
Intermediate Similarity	0.7517	NPC134621
Intermediate Similarity	0.7517	NPC133060
Intermediate Similarity	0.7517	NPC474943
Intermediate Similarity	0.7516	NPC477670
Intermediate Similarity	0.7516	NPC217447
Intermediate Similarity	0.7516	NPC180388
Intermediate Similarity	0.7516	NPC175978
Intermediate Similarity	0.7516	NPC117985
Intermediate Similarity	0.75	NPC471731
Intermediate Similarity	0.75	NPC472006
Intermediate Similarity	0.75	NPC150928
Intermediate Similarity	0.75	NPC472660
Intermediate Similarity	0.75	NPC476473
Intermediate Similarity	0.75	NPC327059
Intermediate Similarity	0.75	NPC206028
Intermediate Similarity	0.75	NPC469885
Intermediate Similarity	0.75	NPC473464
Intermediate Similarity	0.75	NPC321387
Intermediate Similarity	0.75	NPC472299
Intermediate Similarity	0.75	NPC31132
Intermediate Similarity	0.75	NPC186113
Intermediate Similarity	0.75	NPC302211
Intermediate Similarity	0.75	NPC470908
Intermediate Similarity	0.75	NPC272485

Drug Structure

NPD1699 OpenBabel08211701082D 21 22 0 0 1 0 0 0 0 0999 V2000 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 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 -2.0878 -1.7891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007588
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	278.12
ALogP	1.4977
MLogP	2.56
XLogP	1.879
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	72.83
RO5 Violation	0