NPASS drugs

Drug Information

Drug ID:	NPD8080
Drug Name:	Sporeamicins, Toyo Jozo
Molecular Formula:	C37H63NO12
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@](C[C@H](C2=C(C(=O)[C@]1(C)O2)C)C)(C)O)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C
Standard InCHI:	InChI=1S/C37H63NO12/c1-14-25-37(10)30(40)20(4)28(50-37)18(2)16-35(8,43)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-36(9,44-13)31(41)23(7)46-26/h18-19,21-27,29,31-32,34,39,41,43H,14-17H2,1-13H3/t18-,19-,21+,22-,23+,24+,25-,26+,27-,29+,31+,32-,34+,35-,36-,37-/m1/s1
Standard InCHIKey:	SZZIJYBWFJCYOX-DHWUZCQFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8080

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	650
0.2-0.3	2999
0.3-0.4	9525
0.4-0.5	10934
0.5-0.6	5191
0.6-0.7	1457
0.7-0.8	29
0.8-0.85	17
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	0.8443	NPC314629
Intermediate Similarity	0.8421	NPC137453
Intermediate Similarity	0.8403	NPC6531
Intermediate Similarity	0.8376	NPC1111
Intermediate Similarity	0.8376	NPC261750
Intermediate Similarity	0.8319	NPC30196
Intermediate Similarity	0.8254	NPC315387
Intermediate Similarity	0.8254	NPC316205
Intermediate Similarity	0.823	NPC227622
Intermediate Similarity	0.822	NPC60432
Intermediate Similarity	0.8125	NPC316401
Intermediate Similarity	0.808	NPC313333
Intermediate Similarity	0.808	NPC313342
Intermediate Similarity	0.808	NPC314451
Intermediate Similarity	0.808	NPC314512
Intermediate Similarity	0.8	NPC316133
Intermediate Similarity	0.8	NPC318445
Intermediate Similarity	0.7953	NPC314282
Intermediate Similarity	0.7463	NPC120420
Intermediate Similarity	0.7442	NPC315783
Intermediate Similarity	0.7407	NPC99864
Intermediate Similarity	0.7402	NPC313802
Intermediate Similarity	0.7402	NPC314268
Intermediate Similarity	0.7402	NPC67917
Intermediate Similarity	0.7402	NPC477515
Intermediate Similarity	0.7311	NPC313569
Intermediate Similarity	0.7163	NPC803
Intermediate Similarity	0.7154	NPC187950
Intermediate Similarity	0.7154	NPC131841
Intermediate Similarity	0.7154	NPC23963
Intermediate Similarity	0.7154	NPC47567
Intermediate Similarity	0.7154	NPC412
Intermediate Similarity	0.7154	NPC194310
Intermediate Similarity	0.7154	NPC278163
Intermediate Similarity	0.7154	NPC258815
Intermediate Similarity	0.7154	NPC169727
Intermediate Similarity	0.7154	NPC258789
Intermediate Similarity	0.7154	NPC241310
Intermediate Similarity	0.7132	NPC178548
Intermediate Similarity	0.7132	NPC258592
Intermediate Similarity	0.7121	NPC469494
Intermediate Similarity	0.7068	NPC87662
Intermediate Similarity	0.7054	NPC201889
Intermediate Similarity	0.7054	NPC106791
Intermediate Similarity	0.704	NPC472508
Intermediate Similarity	0.7016	NPC472507
Remote Similarity	0.6992	NPC469842
Remote Similarity	0.6992	NPC30188
Remote Similarity	0.6992	NPC177820
Remote Similarity	0.6992	NPC469841
Remote Similarity	0.6992	NPC6615
Remote Similarity	0.6992	NPC7850
Remote Similarity	0.6923	NPC156336
Remote Similarity	0.6923	NPC200412
Remote Similarity	0.6923	NPC120599
Remote Similarity	0.6923	NPC475309
Remote Similarity	0.6917	NPC1980
Remote Similarity	0.6917	NPC141196
Remote Similarity	0.6917	NPC238005
Remote Similarity	0.6912	NPC309096
Remote Similarity	0.6912	NPC54614
Remote Similarity	0.6911	NPC472748
Remote Similarity	0.6894	NPC469515
Remote Similarity	0.687	NPC319570
Remote Similarity	0.6855	NPC472749
Remote Similarity	0.6855	NPC472751
Remote Similarity	0.6842	NPC471965
Remote Similarity	0.6838	NPC293623
Remote Similarity	0.6838	NPC69273
Remote Similarity	0.6838	NPC168899
Remote Similarity	0.6838	NPC295220
Remote Similarity	0.6838	NPC471086
Remote Similarity	0.6838	NPC475636
Remote Similarity	0.6835	NPC477072
Remote Similarity	0.6829	NPC472750
Remote Similarity	0.6829	NPC472747
Remote Similarity	0.6825	NPC315836
Remote Similarity	0.6825	NPC313668
Remote Similarity	0.6825	NPC133625
Remote Similarity	0.6815	NPC198714
Remote Similarity	0.6815	NPC285091
Remote Similarity	0.6815	NPC93368
Remote Similarity	0.6812	NPC139585
Remote Similarity	0.6809	NPC596
Remote Similarity	0.6803	NPC476611
Remote Similarity	0.68	NPC176773
Remote Similarity	0.6797	NPC275100
Remote Similarity	0.6794	NPC297179
Remote Similarity	0.6791	NPC202666
Remote Similarity	0.6791	NPC471961
Remote Similarity	0.6791	NPC262199
Remote Similarity	0.6791	NPC14617
Remote Similarity	0.6791	NPC471964
Remote Similarity	0.6791	NPC227397
Remote Similarity	0.6786	NPC262813
Remote Similarity	0.6783	NPC197333
Remote Similarity	0.6781	NPC316249
Remote Similarity	0.678	NPC478036
Remote Similarity	0.678	NPC478037
Remote Similarity	0.6774	NPC231271
Remote Similarity	0.6774	NPC470519
Remote Similarity	0.6767	NPC475383
Remote Similarity	0.6767	NPC275675
Remote Similarity	0.6767	NPC42675
Remote Similarity	0.6767	NPC75417
Remote Similarity	0.6767	NPC156379
Remote Similarity	0.6748	NPC472754
Remote Similarity	0.6746	NPC473807
Remote Similarity	0.6744	NPC469597
Remote Similarity	0.6744	NPC193471
Remote Similarity	0.6744	NPC130124
Remote Similarity	0.6742	NPC241050
Remote Similarity	0.6742	NPC127530
Remote Similarity	0.6741	NPC471963
Remote Similarity	0.6741	NPC190846
Remote Similarity	0.6741	NPC471962
Remote Similarity	0.6741	NPC471087
Remote Similarity	0.6741	NPC475194
Remote Similarity	0.6741	NPC247315
Remote Similarity	0.6741	NPC277191
Remote Similarity	0.6741	NPC477985
Remote Similarity	0.6741	NPC326386
Remote Similarity	0.6739	NPC241008
Remote Similarity	0.6739	NPC213634
Remote Similarity	0.6738	NPC141215
Remote Similarity	0.6738	NPC471089
Remote Similarity	0.6738	NPC251998
Remote Similarity	0.6738	NPC190065
Remote Similarity	0.6723	NPC471496
Remote Similarity	0.6723	NPC472198
Remote Similarity	0.6721	NPC469870
Remote Similarity	0.6721	NPC469871
Remote Similarity	0.672	NPC476740
Remote Similarity	0.672	NPC476738
Remote Similarity	0.672	NPC478038
Remote Similarity	0.6718	NPC65045
Remote Similarity	0.6718	NPC309433
Remote Similarity	0.6718	NPC475642
Remote Similarity	0.6716	NPC216866
Remote Similarity	0.6695	NPC472199
Remote Similarity	0.6694	NPC476612
Remote Similarity	0.6694	NPC472755
Remote Similarity	0.6694	NPC476613
Remote Similarity	0.6694	NPC309398
Remote Similarity	0.6693	NPC38154
Remote Similarity	0.6693	NPC118225
Remote Similarity	0.6693	NPC473578
Remote Similarity	0.6691	NPC469947
Remote Similarity	0.6691	NPC181066
Remote Similarity	0.669	NPC140045
Remote Similarity	0.669	NPC295885
Remote Similarity	0.6667	NPC235625
Remote Similarity	0.6667	NPC13710
Remote Similarity	0.6667	NPC473334
Remote Similarity	0.6667	NPC176005
Remote Similarity	0.6667	NPC474497
Remote Similarity	0.6667	NPC254538
Remote Similarity	0.6667	NPC75318
Remote Similarity	0.6667	NPC474285
Remote Similarity	0.6667	NPC472753
Remote Similarity	0.6643	NPC314361
Remote Similarity	0.6642	NPC470829
Remote Similarity	0.6642	NPC473228
Remote Similarity	0.6642	NPC152091
Remote Similarity	0.6641	NPC173686
Remote Similarity	0.6641	NPC196073
Remote Similarity	0.6641	NPC16081
Remote Similarity	0.6641	NPC134869
Remote Similarity	0.6641	NPC152199
Remote Similarity	0.6641	NPC195435
Remote Similarity	0.6641	NPC235539
Remote Similarity	0.6639	NPC70733
Remote Similarity	0.6639	NPC61275
Remote Similarity	0.6639	NPC56071
Remote Similarity	0.662	NPC145899
Remote Similarity	0.6618	NPC130229
Remote Similarity	0.6618	NPC470477
Remote Similarity	0.6617	NPC469945
Remote Similarity	0.6617	NPC475171
Remote Similarity	0.6617	NPC214484
Remote Similarity	0.6617	NPC473920
Remote Similarity	0.6617	NPC114441
Remote Similarity	0.6617	NPC11551
Remote Similarity	0.6617	NPC472949
Remote Similarity	0.6617	NPC157868
Remote Similarity	0.6617	NPC35405
Remote Similarity	0.6617	NPC309780
Remote Similarity	0.6617	NPC39211
Remote Similarity	0.6617	NPC6377
Remote Similarity	0.6617	NPC180550
Remote Similarity	0.6617	NPC208381
Remote Similarity	0.6617	NPC473884
Remote Similarity	0.6617	NPC279143
Remote Similarity	0.6614	NPC473288
Remote Similarity	0.6614	NPC110701
Remote Similarity	0.6612	NPC143446
Remote Similarity	0.6609	NPC92633
Remote Similarity	0.6597	NPC265908
Remote Similarity	0.6596	NPC76999
Remote Similarity	0.6593	NPC235438

Drug Structure

NPD8080 OpenBabel08211712042D 53 56 0 0 1 0 0 0 0 0999 V2000 -1.1118 3.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 -0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2388 -2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3829 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -6.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 1.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 2.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -4.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0822 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -0.6104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2875 -3.0714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3246 0.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8132 -1.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5018 -0.6104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6160 -1.6272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4380 -4.5427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8132 0.8195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9360 -1.3740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5885 -4.0523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9799 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -1.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5577 1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 -0.6573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2610 -1.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5018 -0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -3.0714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2913 -1.4740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9953 -0.0457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2610 0.9455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4380 -5.5236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -4.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 2.4658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6069 0.7212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -2.5809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7029 -1.9856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 0.4663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -2.5809 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 -0.2610 -5.5236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 0.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 -1.6009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 20 1 0 0 0 0 11 38 1 0 0 0 0 12 38 1 0 0 0 0 13 44 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 26 1 0 0 0 0 17 36 1 0 0 0 0 18 2 1 6 0 0 0 18 28 1 0 0 0 0 19 3 1 6 0 0 0 19 45 1 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 5 1 1 0 0 0 21 29 1 0 0 0 0 21 32 1 0 0 0 0 22 6 1 1 0 0 0 22 29 1 0 0 0 0 22 33 1 0 0 0 0 23 7 1 1 0 0 0 23 31 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 38 1 6 0 0 0 25 37 1 6 0 0 0 25 47 1 0 0 0 0 26 46 1 0 0 0 0 26 48 1 6 0 0 0 27 34 1 0 0 0 0 27 39 1 1 0 0 0 28 50 1 0 0 0 0 29 48 1 6 0 0 0 30 37 1 0 0 0 0 30 40 2 0 0 0 0 31 36 1 6 0 0 0 31 41 1 0 0 0 0 32 35 1 6 0 0 0 32 49 1 0 0 0 0 33 42 2 0 0 0 0 33 47 1 0 0 0 0 34 45 1 0 0 0 0 34 49 1 6 0 0 0 35 8 1 6 0 0 0 35 43 1 0 0 0 0 36 9 1 1 0 0 0 36 44 1 0 0 0 0 37 10 1 1 0 0 0 37 50 1 0 0 0 0 39 51 1 0 0 0 0 41 52 1 0 0 0 0 43 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000196
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	713.44
ALogP	-1.634
MLogP	4.1
XLogP	1.881
HDA	13
HBD	3
Rotatable Bonds	23
TPSA	162.68
RO5 Violation	1