NPASS drugs

Drug Information

Drug ID:	NPD8337
Drug Name:
Molecular Formula:	C42H67NO10
Canonical SMILES:	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC
Standard InCHI:	InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1
Standard InCHIKey:	RDECBWLKMPEKPM-PSCJHHPTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8337

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	102
0.1-0.2	676
0.2-0.3	3495
0.3-0.4	10887
0.4-0.5	8315
0.5-0.6	5704
0.6-0.7	1678
0.7-0.8	33
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	0.7557	NPC314629
Intermediate Similarity	0.7537	NPC316205
Intermediate Similarity	0.7537	NPC315387
Intermediate Similarity	0.746	NPC1111
Intermediate Similarity	0.746	NPC261750
Intermediate Similarity	0.7426	NPC139585
Intermediate Similarity	0.7394	NPC803
Intermediate Similarity	0.7323	NPC60432
Intermediate Similarity	0.7299	NPC316401
Intermediate Similarity	0.7231	NPC6531
Intermediate Similarity	0.7183	NPC302276
Intermediate Similarity	0.7183	NPC180770
Intermediate Similarity	0.7165	NPC470530
Intermediate Similarity	0.7165	NPC470527
Intermediate Similarity	0.7165	NPC470531
Intermediate Similarity	0.7165	NPC470529
Intermediate Similarity	0.7165	NPC470532
Intermediate Similarity	0.7165	NPC470533
Intermediate Similarity	0.7165	NPC470528
Intermediate Similarity	0.7154	NPC30196
Intermediate Similarity	0.7111	NPC313333
Intermediate Similarity	0.7111	NPC314451
Intermediate Similarity	0.7111	NPC313342
Intermediate Similarity	0.7111	NPC314512
Intermediate Similarity	0.709	NPC216866
Intermediate Similarity	0.7083	NPC162910
Intermediate Similarity	0.7059	NPC174367
Intermediate Similarity	0.7059	NPC47113
Intermediate Similarity	0.7023	NPC243981
Intermediate Similarity	0.7021	NPC75318
Intermediate Similarity	0.7015	NPC475182
Intermediate Similarity	0.7007	NPC314282
Intermediate Similarity	0.7	NPC477944
Remote Similarity	0.6992	NPC319570
Remote Similarity	0.6986	NPC298469
Remote Similarity	0.6986	NPC193579
Remote Similarity	0.6985	NPC177820
Remote Similarity	0.6985	NPC6615
Remote Similarity	0.6985	NPC7850
Remote Similarity	0.6985	NPC30188
Remote Similarity	0.6972	NPC145899
Remote Similarity	0.6953	NPC118225
Remote Similarity	0.6953	NPC246205
Remote Similarity	0.695	NPC477072
Remote Similarity	0.695	NPC76999
Remote Similarity	0.6947	NPC165439
Remote Similarity	0.6947	NPC116024
Remote Similarity	0.6917	NPC239293
Remote Similarity	0.6912	NPC318445
Remote Similarity	0.6912	NPC141196
Remote Similarity	0.6912	NPC316133
Remote Similarity	0.6912	NPC238005
Remote Similarity	0.6912	NPC1980
Remote Similarity	0.6899	NPC27551
Remote Similarity	0.6899	NPC114961
Remote Similarity	0.6897	NPC172365
Remote Similarity	0.6897	NPC82931
Remote Similarity	0.6897	NPC210729
Remote Similarity	0.6894	NPC31797
Remote Similarity	0.6889	NPC202051
Remote Similarity	0.6889	NPC204731
Remote Similarity	0.6884	NPC42399
Remote Similarity	0.6879	NPC119794
Remote Similarity	0.6879	NPC73829
Remote Similarity	0.6875	NPC243680
Remote Similarity	0.6875	NPC200788
Remote Similarity	0.6871	NPC141669
Remote Similarity	0.687	NPC73455
Remote Similarity	0.687	NPC260665
Remote Similarity	0.687	NPC200944
Remote Similarity	0.6861	NPC190846
Remote Similarity	0.6861	NPC318135
Remote Similarity	0.6861	NPC469841
Remote Similarity	0.6861	NPC469842
Remote Similarity	0.6861	NPC277191
Remote Similarity	0.6861	NPC248202
Remote Similarity	0.6857	NPC201359
Remote Similarity	0.685	NPC162033
Remote Similarity	0.6846	NPC470534
Remote Similarity	0.6838	NPC156789
Remote Similarity	0.6835	NPC311534
Remote Similarity	0.6835	NPC245094
Remote Similarity	0.6828	NPC265908
Remote Similarity	0.6824	NPC214821
Remote Similarity	0.6824	NPC298067
Remote Similarity	0.6818	NPC473882
Remote Similarity	0.6818	NPC74727
Remote Similarity	0.6818	NPC471398
Remote Similarity	0.6815	NPC241192
Remote Similarity	0.6812	NPC198714
Remote Similarity	0.6809	NPC475472
Remote Similarity	0.6803	NPC475152
Remote Similarity	0.6803	NPC475584
Remote Similarity	0.6803	NPC475394
Remote Similarity	0.68	NPC476611
Remote Similarity	0.6791	NPC475632
Remote Similarity	0.6791	NPC86020
Remote Similarity	0.6788	NPC160084
Remote Similarity	0.6783	NPC235772
Remote Similarity	0.6783	NPC280941
Remote Similarity	0.6774	NPC70733
Remote Similarity	0.6774	NPC56071
Remote Similarity	0.6772	NPC223741
Remote Similarity	0.6769	NPC129340
Remote Similarity	0.6765	NPC187950
Remote Similarity	0.6765	NPC42675
Remote Similarity	0.6765	NPC278163
Remote Similarity	0.6763	NPC298841
Remote Similarity	0.6757	NPC475892
Remote Similarity	0.6755	NPC36463
Remote Similarity	0.6755	NPC298005
Remote Similarity	0.6746	NPC227622
Remote Similarity	0.6744	NPC295389
Remote Similarity	0.6742	NPC320118
Remote Similarity	0.6742	NPC251309
Remote Similarity	0.6741	NPC161738
Remote Similarity	0.6741	NPC161065
Remote Similarity	0.6739	NPC473505
Remote Similarity	0.6739	NPC473474
Remote Similarity	0.6738	NPC173347
Remote Similarity	0.6736	NPC243902
Remote Similarity	0.6733	NPC244380
Remote Similarity	0.6733	NPC61717
Remote Similarity	0.6732	NPC265699
Remote Similarity	0.6732	NPC475527
Remote Similarity	0.6719	NPC95243
Remote Similarity	0.6719	NPC63023
Remote Similarity	0.6719	NPC210178
Remote Similarity	0.6718	NPC285410
Remote Similarity	0.6718	NPC263827
Remote Similarity	0.6718	NPC250481
Remote Similarity	0.6715	NPC475431
Remote Similarity	0.6694	NPC187159
Remote Similarity	0.6694	NPC476612
Remote Similarity	0.6694	NPC476613
Remote Similarity	0.6692	NPC470536
Remote Similarity	0.6692	NPC265655
Remote Similarity	0.6692	NPC477580
Remote Similarity	0.6692	NPC473578
Remote Similarity	0.6691	NPC265275
Remote Similarity	0.6691	NPC475187
Remote Similarity	0.6691	NPC93368
Remote Similarity	0.6691	NPC48886
Remote Similarity	0.6691	NPC308459
Remote Similarity	0.6691	NPC94881
Remote Similarity	0.6691	NPC470312
Remote Similarity	0.669	NPC90814
Remote Similarity	0.669	NPC189393
Remote Similarity	0.669	NPC472769
Remote Similarity	0.6688	NPC475599
Remote Similarity	0.6688	NPC100612
Remote Similarity	0.6688	NPC174336
Remote Similarity	0.6688	NPC113620
Remote Similarity	0.6688	NPC187497
Remote Similarity	0.6667	NPC472770
Remote Similarity	0.6667	NPC315783
Remote Similarity	0.6667	NPC475309
Remote Similarity	0.6667	NPC474265
Remote Similarity	0.6667	NPC233003
Remote Similarity	0.6667	NPC210420
Remote Similarity	0.6667	NPC476966
Remote Similarity	0.6644	NPC284625
Remote Similarity	0.6644	NPC287885
Remote Similarity	0.6644	NPC69176
Remote Similarity	0.6643	NPC32793
Remote Similarity	0.6643	NPC116075
Remote Similarity	0.6643	NPC329784
Remote Similarity	0.6643	NPC146456
Remote Similarity	0.6643	NPC240070
Remote Similarity	0.6643	NPC469749
Remote Similarity	0.6643	NPC316915
Remote Similarity	0.6643	NPC471357
Remote Similarity	0.6643	NPC117702
Remote Similarity	0.6643	NPC146857
Remote Similarity	0.6643	NPC469757
Remote Similarity	0.6643	NPC247190
Remote Similarity	0.6642	NPC476204
Remote Similarity	0.6642	NPC249553
Remote Similarity	0.6642	NPC194310
Remote Similarity	0.6642	NPC241310
Remote Similarity	0.6642	NPC170084
Remote Similarity	0.6642	NPC169727
Remote Similarity	0.6642	NPC258789
Remote Similarity	0.6642	NPC47567
Remote Similarity	0.6642	NPC131841
Remote Similarity	0.6642	NPC412
Remote Similarity	0.6642	NPC258815
Remote Similarity	0.6642	NPC182900
Remote Similarity	0.6641	NPC100955
Remote Similarity	0.6641	NPC475317
Remote Similarity	0.6641	NPC106760
Remote Similarity	0.6641	NPC101450
Remote Similarity	0.6641	NPC154856
Remote Similarity	0.6641	NPC228669
Remote Similarity	0.6641	NPC121566
Remote Similarity	0.6641	NPC164835
Remote Similarity	0.6641	NPC52241
Remote Similarity	0.662	NPC213634
Remote Similarity	0.662	NPC471170
Remote Similarity	0.6619	NPC296686

Drug Structure

NPD8337 OpenBabel08211713012D 53 58 0 0 1 0 0 0 0 0999 V2000 9.1876 -5.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -4.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2423 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4437 2.2248 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 13.3317 -0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0607 1.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5460 -4.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6090 -2.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5045 -3.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2023 -1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 -0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3686 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -3.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -4.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3987 -0.7842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.0854 1.2913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9167 -4.1936 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8147 -3.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3147 -2.3364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7929 -2.9945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8974 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7147 0.5141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3933 -0.8888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0086 -4.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7393 0.2012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4852 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 12.7024 0.6705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6503 -5.4294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 10.0977 1.1348 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 8.0032 -4.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7516 0.0448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 22 1 0 0 0 0 6 43 1 0 0 0 0 7 43 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 26 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 18 27 1 0 0 0 0 19 27 1 0 0 0 0 20 33 2 0 0 0 0 21 36 1 0 0 0 0 22 28 1 0 0 0 0 23 3 1 6 0 0 0 23 35 1 0 0 0 0 23 38 1 0 0 0 0 24 4 1 6 0 0 0 24 34 1 0 0 0 0 24 49 1 0 0 0 0 25 5 1 1 0 0 0 25 39 1 0 0 0 0 25 50 1 0 0 0 0 26 11 1 6 0 0 0 26 51 1 0 0 0 0 27 52 1 1 0 0 0 28 18 1 6 0 0 0 28 30 1 0 0 0 0 29 17 1 6 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 19 1 1 0 0 0 30 31 1 0 0 0 0 31 20 1 6 0 0 0 32 21 1 1 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 34 43 1 1 0 0 0 35 53 1 1 0 0 0 36 44 2 0 0 0 0 36 51 1 0 0 0 0 37 49 1 0 0 0 0 37 53 1 6 0 0 0 38 45 2 0 0 0 0 39 40 1 0 0 0 0 39 46 1 6 0 0 0 40 41 1 0 0 0 0 40 47 1 1 0 0 0 41 42 1 0 0 0 0 41 48 1 1 0 0 0 42 50 1 0 0 0 0 42 52 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001278
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	183094
ChEBI
CAS Number

Drug Properties

Molecular Weight	745.48
ALogP	-1.0883
MLogP	4.87
XLogP	4.223
HDA	11
HBD	0
Rotatable Bonds	19
TPSA	111.22
RO5 Violation	1