NPASS drugs

Drug Information

Drug ID:	NPD6696
Drug Name:	BO-653
Molecular Formula:	C26H44O2
Canonical SMILES:	CCCCCC1(CCCCC)Oc2c(C1)c(c(c(c2)C(C)(C)C)O)C(C)(C)C
Standard InCHI:	InChI=1S/C26H44O2/c1-9-11-13-15-26(16-14-12-10-2)18-19-21(28-26)17-20(24(3,4)5)23(27)22(19)25(6,7)8/h17,27H,9-16,18H2,1-8H3
Standard InCHIKey:	AGURKSYKTJQPNA-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6696

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	265
0.1-0.2	1257
0.2-0.3	2375
0.3-0.4	7307
0.4-0.5	6488
0.5-0.6	4046
0.6-0.7	7505
0.7-0.8	1549
0.8-0.85	76
0.85-0.9	19
0.9-0.95	3
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	0.9167	NPC45663
High Similarity	0.9091	NPC168707
High Similarity	0.9091	NPC48623
High Similarity	0.8917	NPC139047
High Similarity	0.8898	NPC325003
High Similarity	0.8843	NPC471449
High Similarity	0.8819	NPC266868
High Similarity	0.875	NPC11089
High Similarity	0.875	NPC126759
High Similarity	0.875	NPC196193
High Similarity	0.875	NPC242580
High Similarity	0.875	NPC236070
High Similarity	0.875	NPC69539
High Similarity	0.872	NPC61685
High Similarity	0.8699	NPC96423
High Similarity	0.8678	NPC187993
High Similarity	0.8678	NPC238176
High Similarity	0.8571	NPC248557
High Similarity	0.8571	NPC98372
High Similarity	0.8537	NPC32152
High Similarity	0.8512	NPC473718
High Similarity	0.8504	NPC252962
Intermediate Similarity	0.8487	NPC469912
Intermediate Similarity	0.8468	NPC474131
Intermediate Similarity	0.8468	NPC232295
Intermediate Similarity	0.845	NPC47288
Intermediate Similarity	0.84	NPC475529
Intermediate Similarity	0.84	NPC129176
Intermediate Similarity	0.8397	NPC160623
Intermediate Similarity	0.8387	NPC51341
Intermediate Similarity	0.8385	NPC16577
Intermediate Similarity	0.8372	NPC469386
Intermediate Similarity	0.8359	NPC124030
Intermediate Similarity	0.8346	NPC71372
Intermediate Similarity	0.8333	NPC27578
Intermediate Similarity	0.8333	NPC275627
Intermediate Similarity	0.8333	NPC289624
Intermediate Similarity	0.8308	NPC176590
Intermediate Similarity	0.8271	NPC211352
Intermediate Similarity	0.8268	NPC46586
Intermediate Similarity	0.8268	NPC204535
Intermediate Similarity	0.8264	NPC474920
Intermediate Similarity	0.8258	NPC153019
Intermediate Similarity	0.8254	NPC218753
Intermediate Similarity	0.8254	NPC212559
Intermediate Similarity	0.8217	NPC470726
Intermediate Similarity	0.8203	NPC474130
Intermediate Similarity	0.8203	NPC96940
Intermediate Similarity	0.8195	NPC85595
Intermediate Similarity	0.8189	NPC475839
Intermediate Similarity	0.8168	NPC81261
Intermediate Similarity	0.8154	NPC470724
Intermediate Similarity	0.814	NPC474237
Intermediate Similarity	0.814	NPC190086
Intermediate Similarity	0.814	NPC276962
Intermediate Similarity	0.813	NPC471534
Intermediate Similarity	0.8125	NPC150026
Intermediate Similarity	0.8125	NPC74137
Intermediate Similarity	0.8125	NPC302211
Intermediate Similarity	0.811	NPC277798
Intermediate Similarity	0.811	NPC100108
Intermediate Similarity	0.8106	NPC96719
Intermediate Similarity	0.8106	NPC222108
Intermediate Similarity	0.8106	NPC472795
Intermediate Similarity	0.8106	NPC472796
Intermediate Similarity	0.8106	NPC206028
Intermediate Similarity	0.8106	NPC472797
Intermediate Similarity	0.8095	NPC137294
Intermediate Similarity	0.8095	NPC85895
Intermediate Similarity	0.8092	NPC186889
Intermediate Similarity	0.8092	NPC473134
Intermediate Similarity	0.8088	NPC126101
Intermediate Similarity	0.8088	NPC327735
Intermediate Similarity	0.8077	NPC476254
Intermediate Similarity	0.8077	NPC105031
Intermediate Similarity	0.8077	NPC293801
Intermediate Similarity	0.8077	NPC131397
Intermediate Similarity	0.8077	NPC81641
Intermediate Similarity	0.8067	NPC469913
Intermediate Similarity	0.8067	NPC53740
Intermediate Similarity	0.8065	NPC283169
Intermediate Similarity	0.8062	NPC261992
Intermediate Similarity	0.806	NPC472798
Intermediate Similarity	0.806	NPC51262
Intermediate Similarity	0.806	NPC469611
Intermediate Similarity	0.8058	NPC323126
Intermediate Similarity	0.8051	NPC272029
Intermediate Similarity	0.8045	NPC470727
Intermediate Similarity	0.8045	NPC196621
Intermediate Similarity	0.803	NPC223912
Intermediate Similarity	0.803	NPC38604
Intermediate Similarity	0.803	NPC211179
Intermediate Similarity	0.8015	NPC327382
Intermediate Similarity	0.8015	NPC82299
Intermediate Similarity	0.8	NPC141001
Intermediate Similarity	0.8	NPC147896
Intermediate Similarity	0.8	NPC469610
Intermediate Similarity	0.8	NPC233320
Intermediate Similarity	0.7986	NPC472791
Intermediate Similarity	0.7986	NPC472792
Intermediate Similarity	0.7985	NPC472590
Intermediate Similarity	0.7985	NPC78575
Intermediate Similarity	0.7985	NPC8899
Intermediate Similarity	0.7984	NPC188997
Intermediate Similarity	0.7984	NPC473464
Intermediate Similarity	0.7984	NPC57199
Intermediate Similarity	0.7984	NPC476332
Intermediate Similarity	0.7983	NPC47284
Intermediate Similarity	0.7969	NPC473875
Intermediate Similarity	0.7966	NPC269212
Intermediate Similarity	0.7958	NPC471608
Intermediate Similarity	0.7956	NPC472800
Intermediate Similarity	0.7956	NPC474610
Intermediate Similarity	0.7955	NPC473221
Intermediate Similarity	0.7955	NPC46978
Intermediate Similarity	0.7943	NPC473845
Intermediate Similarity	0.7939	NPC320847
Intermediate Similarity	0.7937	NPC238075
Intermediate Similarity	0.7929	NPC186033
Intermediate Similarity	0.7926	NPC251549
Intermediate Similarity	0.7917	NPC30416
Intermediate Similarity	0.7914	NPC472794
Intermediate Similarity	0.7914	NPC473049
Intermediate Similarity	0.791	NPC249425
Intermediate Similarity	0.7907	NPC212965
Intermediate Similarity	0.7891	NPC260832
Intermediate Similarity	0.7891	NPC135467
Intermediate Similarity	0.7887	NPC90645
Intermediate Similarity	0.7887	NPC221318
Intermediate Similarity	0.7886	NPC54373
Intermediate Similarity	0.7881	NPC477685
Intermediate Similarity	0.7879	NPC476006
Intermediate Similarity	0.7879	NPC128321
Intermediate Similarity	0.7877	NPC476452
Intermediate Similarity	0.7877	NPC160196
Intermediate Similarity	0.7874	NPC63010
Intermediate Similarity	0.7874	NPC283616
Intermediate Similarity	0.7872	NPC474104
Intermediate Similarity	0.7872	NPC258083
Intermediate Similarity	0.7868	NPC105554
Intermediate Similarity	0.7852	NPC469907
Intermediate Similarity	0.7852	NPC181497
Intermediate Similarity	0.7852	NPC82503
Intermediate Similarity	0.7852	NPC258073
Intermediate Similarity	0.7852	NPC271945
Intermediate Similarity	0.7846	NPC120638
Intermediate Similarity	0.7846	NPC152946
Intermediate Similarity	0.7842	NPC19869
Intermediate Similarity	0.7836	NPC271832
Intermediate Similarity	0.7836	NPC59654
Intermediate Similarity	0.7826	NPC194847
Intermediate Similarity	0.7826	NPC68292
Intermediate Similarity	0.7826	NPC21797
Intermediate Similarity	0.7823	NPC62867
Intermediate Similarity	0.7823	NPC177962
Intermediate Similarity	0.7823	NPC302371
Intermediate Similarity	0.782	NPC142087
Intermediate Similarity	0.782	NPC95034
Intermediate Similarity	0.782	NPC156298
Intermediate Similarity	0.782	NPC471077
Intermediate Similarity	0.7815	NPC108497
Intermediate Similarity	0.7812	NPC184302
Intermediate Similarity	0.781	NPC187616
Intermediate Similarity	0.781	NPC16485
Intermediate Similarity	0.781	NPC193026
Intermediate Similarity	0.781	NPC49603
Intermediate Similarity	0.781	NPC27394
Intermediate Similarity	0.7803	NPC76119
Intermediate Similarity	0.7803	NPC133407
Intermediate Similarity	0.7803	NPC4286
Intermediate Similarity	0.7803	NPC279118
Intermediate Similarity	0.7803	NPC28476
Intermediate Similarity	0.7794	NPC13005
Intermediate Similarity	0.7794	NPC18842
Intermediate Similarity	0.7787	NPC306295
Intermediate Similarity	0.7786	NPC79372
Intermediate Similarity	0.7786	NPC198038
Intermediate Similarity	0.7786	NPC234568
Intermediate Similarity	0.7786	NPC76312
Intermediate Similarity	0.7786	NPC221134
Intermediate Similarity	0.7778	NPC220935
Intermediate Similarity	0.7778	NPC470225
Intermediate Similarity	0.7778	NPC475880
Intermediate Similarity	0.7778	NPC27187
Intermediate Similarity	0.777	NPC476171
Intermediate Similarity	0.777	NPC35550
Intermediate Similarity	0.777	NPC188578
Intermediate Similarity	0.777	NPC80918
Intermediate Similarity	0.777	NPC98804
Intermediate Similarity	0.7769	NPC155072
Intermediate Similarity	0.7762	NPC472457
Intermediate Similarity	0.7761	NPC38017
Intermediate Similarity	0.7761	NPC215300
Intermediate Similarity	0.7761	NPC201069
Intermediate Similarity	0.776	NPC263753
Intermediate Similarity	0.7754	NPC252095
Intermediate Similarity	0.7752	NPC282255
Intermediate Similarity	0.7752	NPC103916
Intermediate Similarity	0.7744	NPC170485
Intermediate Similarity	0.7744	NPC245060

Drug Structure

NPD6696 OpenBabel08211710072D 29 30 0 0 0 0 0 0 0 0999 V2000 -4.0519 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3171 3.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 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 -0.0000 1.6180 0.0000 C 0 0 0 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 2.6831 0.3090 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 1.8171 1.8090 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 3.5491 -0.1910 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 -0.5878 0.8090 0.0000 C 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 4.4152 1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001210
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.33
ALogP	1.4201
MLogP	4.1
XLogP	9.823
HDA	0
HBD	1
Rotatable Bonds	19
TPSA	29.46
RO5 Violation	1