NPASS drugs

Drug Information

Drug ID:	NPD8274
Drug Name:
Molecular Formula:	C40H69NO12
Canonical SMILES:	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(OC(=C(C)C2)[C@@H](C(=O)[C@]1(C)OC)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C(C)C)C
Standard InCHI:	InChI=1S/C40H69NO12/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-/m1/s1
Standard InCHIKey:	BELMMAAWNYFCGF-PZXAHSFZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8274

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	88
0.1-0.2	619
0.2-0.3	3064
0.3-0.4	10494
0.4-0.5	10352
0.5-0.6	4941
0.6-0.7	1305
0.7-0.8	13
0.8-0.85	14
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	0.8496	NPC137453
Intermediate Similarity	0.8304	NPC227622
Intermediate Similarity	0.8211	NPC314629
Intermediate Similarity	0.8167	NPC6531
Intermediate Similarity	0.8145	NPC313342
Intermediate Similarity	0.8145	NPC313333
Intermediate Similarity	0.8145	NPC314512
Intermediate Similarity	0.8145	NPC314451
Intermediate Similarity	0.8136	NPC261750
Intermediate Similarity	0.8136	NPC1111
Intermediate Similarity	0.8083	NPC30196
Intermediate Similarity	0.8031	NPC315387
Intermediate Similarity	0.8031	NPC316205
Intermediate Similarity	0.8016	NPC314282
Intermediate Similarity	0.7983	NPC60432
Intermediate Similarity	0.7907	NPC316401
Intermediate Similarity	0.7778	NPC316133
Intermediate Similarity	0.7778	NPC318445
Intermediate Similarity	0.7652	NPC120420
Intermediate Similarity	0.7594	NPC99864
Intermediate Similarity	0.746	NPC477515
Intermediate Similarity	0.746	NPC314268
Intermediate Similarity	0.746	NPC313802
Intermediate Similarity	0.746	NPC67917
Intermediate Similarity	0.7344	NPC23963
Intermediate Similarity	0.7231	NPC315783
Intermediate Similarity	0.7083	NPC313569
Remote Similarity	0.6977	NPC201889
Remote Similarity	0.6977	NPC106791
Remote Similarity	0.6972	NPC803
Remote Similarity	0.6947	NPC278163
Remote Similarity	0.6947	NPC258789
Remote Similarity	0.6947	NPC131841
Remote Similarity	0.6947	NPC187950
Remote Similarity	0.6947	NPC258815
Remote Similarity	0.6947	NPC194310
Remote Similarity	0.6947	NPC241310
Remote Similarity	0.6947	NPC412
Remote Similarity	0.6947	NPC47567
Remote Similarity	0.6947	NPC169727
Remote Similarity	0.6923	NPC178548
Remote Similarity	0.6923	NPC258592
Remote Similarity	0.6917	NPC469494
Remote Similarity	0.6884	NPC477072
Remote Similarity	0.688	NPC315836
Remote Similarity	0.688	NPC313668
Remote Similarity	0.6866	NPC87662
Remote Similarity	0.6846	NPC156336
Remote Similarity	0.6846	NPC120599
Remote Similarity	0.6846	NPC200412
Remote Similarity	0.6838	NPC478037
Remote Similarity	0.6838	NPC478036
Remote Similarity	0.6829	NPC470519
Remote Similarity	0.6829	NPC231271
Remote Similarity	0.6825	NPC472508
Remote Similarity	0.6818	NPC75417
Remote Similarity	0.68	NPC472507
Remote Similarity	0.6791	NPC30188
Remote Similarity	0.6791	NPC469841
Remote Similarity	0.6791	NPC6615
Remote Similarity	0.6791	NPC469842
Remote Similarity	0.6791	NPC7850
Remote Similarity	0.6791	NPC177820
Remote Similarity	0.678	NPC472198
Remote Similarity	0.6777	NPC469870
Remote Similarity	0.6777	NPC469871
Remote Similarity	0.6774	NPC478038
Remote Similarity	0.6765	NPC471086
Remote Similarity	0.6752	NPC472199
Remote Similarity	0.6746	NPC118225
Remote Similarity	0.6741	NPC181066
Remote Similarity	0.6741	NPC474371
Remote Similarity	0.6741	NPC469947
Remote Similarity	0.672	NPC176773
Remote Similarity	0.6719	NPC275100
Remote Similarity	0.6718	NPC475309
Remote Similarity	0.6716	NPC141196
Remote Similarity	0.6716	NPC1980
Remote Similarity	0.6716	NPC238005
Remote Similarity	0.6715	NPC309096
Remote Similarity	0.6715	NPC54614
Remote Similarity	0.6714	NPC75318
Remote Similarity	0.6694	NPC472748
Remote Similarity	0.6692	NPC469515
Remote Similarity	0.6667	NPC473884
Remote Similarity	0.6667	NPC469597
Remote Similarity	0.6667	NPC145899
Remote Similarity	0.6667	NPC471087
Remote Similarity	0.6667	NPC130124
Remote Similarity	0.6667	NPC214484
Remote Similarity	0.6667	NPC6377
Remote Similarity	0.6667	NPC477985
Remote Similarity	0.6667	NPC180550
Remote Similarity	0.6667	NPC470477
Remote Similarity	0.6667	NPC114441
Remote Similarity	0.6667	NPC475171
Remote Similarity	0.6667	NPC39211
Remote Similarity	0.6667	NPC469945
Remote Similarity	0.6667	NPC208381
Remote Similarity	0.6667	NPC35405
Remote Similarity	0.6667	NPC11551
Remote Similarity	0.6667	NPC130229
Remote Similarity	0.6667	NPC326386
Remote Similarity	0.6667	NPC193471
Remote Similarity	0.6667	NPC472949
Remote Similarity	0.6667	NPC157868
Remote Similarity	0.6667	NPC319570
Remote Similarity	0.6667	NPC309780
Remote Similarity	0.6643	NPC76999
Remote Similarity	0.6643	NPC265908
Remote Similarity	0.6642	NPC295220
Remote Similarity	0.6642	NPC471965
Remote Similarity	0.6642	NPC107966
Remote Similarity	0.6642	NPC475636
Remote Similarity	0.6642	NPC162574
Remote Similarity	0.6642	NPC249848
Remote Similarity	0.6642	NPC235438
Remote Similarity	0.6642	NPC293623
Remote Similarity	0.6642	NPC69273
Remote Similarity	0.6642	NPC40775
Remote Similarity	0.6642	NPC168899
Remote Similarity	0.6641	NPC30911
Remote Similarity	0.6641	NPC316984
Remote Similarity	0.6641	NPC65045
Remote Similarity	0.664	NPC472751
Remote Similarity	0.664	NPC472749
Remote Similarity	0.6639	NPC473146
Remote Similarity	0.6621	NPC475584
Remote Similarity	0.6621	NPC475394
Remote Similarity	0.6621	NPC475152
Remote Similarity	0.662	NPC596
Remote Similarity	0.6619	NPC139585
Remote Similarity	0.6618	NPC93368
Remote Similarity	0.6618	NPC198714
Remote Similarity	0.6618	NPC285091
Remote Similarity	0.6617	NPC476849
Remote Similarity	0.6614	NPC133625
Remote Similarity	0.6613	NPC472750
Remote Similarity	0.6613	NPC472747
Remote Similarity	0.661	NPC472197
Remote Similarity	0.6599	NPC316249
Remote Similarity	0.6597	NPC172365
Remote Similarity	0.6597	NPC210729
Remote Similarity	0.6597	NPC82931
Remote Similarity	0.6596	NPC262813
Remote Similarity	0.6593	NPC235405
Remote Similarity	0.6593	NPC478066
Remote Similarity	0.6593	NPC471961
Remote Similarity	0.6593	NPC471964
Remote Similarity	0.6593	NPC14617
Remote Similarity	0.6593	NPC202666
Remote Similarity	0.6593	NPC30735
Remote Similarity	0.6593	NPC262199
Remote Similarity	0.6593	NPC281148
Remote Similarity	0.6593	NPC227397
Remote Similarity	0.6591	NPC297179
Remote Similarity	0.6591	NPC235625
Remote Similarity	0.6591	NPC286347
Remote Similarity	0.6589	NPC474497
Remote Similarity	0.6589	NPC174836
Remote Similarity	0.6585	NPC476611
Remote Similarity	0.6583	NPC322188
Remote Similarity	0.6575	NPC475892
Remote Similarity	0.6573	NPC243680
Remote Similarity	0.6573	NPC200788
Remote Similarity	0.6571	NPC73829
Remote Similarity	0.6571	NPC119794
Remote Similarity	0.6567	NPC171544
Remote Similarity	0.6567	NPC62725
Remote Similarity	0.6567	NPC297263
Remote Similarity	0.6567	NPC475383
Remote Similarity	0.6567	NPC301449
Remote Similarity	0.6567	NPC31193
Remote Similarity	0.6567	NPC42675
Remote Similarity	0.6567	NPC222580
Remote Similarity	0.6567	NPC242840
Remote Similarity	0.6567	NPC275675
Remote Similarity	0.6567	NPC22956
Remote Similarity	0.6567	NPC114484
Remote Similarity	0.6567	NPC156379
Remote Similarity	0.6567	NPC159309
Remote Similarity	0.6567	NPC31838
Remote Similarity	0.6567	NPC86222
Remote Similarity	0.6567	NPC64715
Remote Similarity	0.6567	NPC223301
Remote Similarity	0.6567	NPC11242
Remote Similarity	0.6567	NPC104372
Remote Similarity	0.6565	NPC189126
Remote Similarity	0.6562	NPC195435
Remote Similarity	0.6562	NPC83005
Remote Similarity	0.6562	NPC196073
Remote Similarity	0.6562	NPC127153
Remote Similarity	0.656	NPC64168
Remote Similarity	0.656	NPC469869
Remote Similarity	0.6555	NPC320089
Remote Similarity	0.6552	NPC197333
Remote Similarity	0.6552	NPC314364
Remote Similarity	0.6549	NPC251998
Remote Similarity	0.6549	NPC190065
Remote Similarity	0.6549	NPC471089

Drug Structure

NPD8274 OpenBabel08211713002D 55 58 0 0 1 0 0 0 0 0999 V2000 3.2438 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 -4.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 -4.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 1.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 2.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 -2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -5.3818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 -1.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4295 -2.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 1.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 0.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8946 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 -2.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -3.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 -0.5120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3774 1.0920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1753 -1.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9300 -1.3293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0775 -4.4002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7483 -2.0947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6191 0.1017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2275 -2.9278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8345 -2.4533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1753 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -1.4554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9300 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -3.9094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6184 -0.9759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3732 -0.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 -1.8413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9276 -2.9278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8644 -0.4652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3732 0.6124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5157 -2.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6882 -3.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 1.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -4.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -1.5879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9092 -2.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 1.5262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -0.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -3.9094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3774 -2.4370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -2.1999 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 -2.7745 -3.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -3.9094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 13 41 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 29 1 0 0 0 0 19 38 1 0 0 0 0 20 41 1 0 0 0 0 21 31 2 0 0 0 0 22 5 1 1 0 0 0 22 48 1 0 0 0 0 23 6 1 6 0 0 0 23 31 1 0 0 0 0 23 33 1 0 0 0 0 24 7 1 6 0 0 0 24 32 1 0 0 0 0 24 35 1 0 0 0 0 25 8 1 6 0 0 0 25 32 1 0 0 0 0 25 36 1 0 0 0 0 26 9 1 6 0 0 0 26 34 1 0 0 0 0 26 49 1 0 0 0 0 27 30 1 0 0 0 0 27 41 1 1 0 0 0 28 40 1 1 0 0 0 28 50 1 0 0 0 0 29 49 1 0 0 0 0 29 51 1 1 0 0 0 30 37 1 0 0 0 0 30 42 1 6 0 0 0 31 53 1 0 0 0 0 32 51 1 1 0 0 0 33 40 1 0 0 0 0 33 43 2 0 0 0 0 34 38 1 1 0 0 0 34 44 1 0 0 0 0 35 39 1 1 0 0 0 35 52 1 0 0 0 0 36 45 2 0 0 0 0 36 50 1 0 0 0 0 37 48 1 0 0 0 0 37 52 1 1 0 0 0 38 10 1 6 0 0 0 38 46 1 0 0 0 0 39 11 1 6 0 0 0 39 53 1 0 0 0 0 40 12 1 1 0 0 0 40 47 1 0 0 0 0 42 54 1 0 0 0 0 44 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000564
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10123676
ChEBI
CAS Number

Drug Properties

Molecular Weight	755.48
ALogP	-0.8554
MLogP	4.43
XLogP	2.661
HDA	13
HBD	2
Rotatable Bonds	26
TPSA	151.68
RO5 Violation	1