NPASS drugs

Drug Information

Drug ID:	NPD7319
Drug Name:
Molecular Formula:	C29H42O10
Canonical SMILES:	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI:	"InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1"
Standard InCHIKey:	HULMNSIAKWANQO-JQKSAQOKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7319

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	56423
0.1-0.2	128994
0.2-0.3	23804
0.3-0.4	1874
0.4-0.5	264
0.5-0.6	0
0.6-0.7	89
0.7-0.8	67
0.8-0.85	28
0.85-0.9	5
0.9-0.95	0
0.95-1	11

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC71747
High Similarity	1.0	NPC17896
High Similarity	1.0	NPC230976
High Similarity	1.0	NPC316995
High Similarity	1.0	NPC284406
High Similarity	1.0	NPC197707
High Similarity	1.0	NPC251866
High Similarity	1.0	NPC563227
High Similarity	1.0	NPC573529
High Similarity	1.0	NPC575350
High Similarity	1.0	NPC589152
High Similarity	0.863	NPC51898
High Similarity	0.863	NPC99728
High Similarity	0.863	NPC87250
High Similarity	0.863	NPC244402
High Similarity	0.863	NPC50305
Intermediate Similarity	0.8421	NPC498201
Intermediate Similarity	0.84	NPC83699
Intermediate Similarity	0.84	NPC157376
Intermediate Similarity	0.84	NPC142066
Intermediate Similarity	0.84	NPC603972
Intermediate Similarity	0.84	NPC570658
Intermediate Similarity	0.8267	NPC219085
Intermediate Similarity	0.8267	NPC552136
Intermediate Similarity	0.8193	NPC496370
Intermediate Similarity	0.8077	NPC9499
Intermediate Similarity	0.8077	NPC471360
Intermediate Similarity	0.8077	NPC469751
Intermediate Similarity	0.8077	NPC63703
Intermediate Similarity	0.8077	NPC471361
Intermediate Similarity	0.8077	NPC86159
Intermediate Similarity	0.8077	NPC469752
Intermediate Similarity	0.8077	NPC310768
Intermediate Similarity	0.8077	NPC469754
Intermediate Similarity	0.8077	NPC302930
Intermediate Similarity	0.8077	NPC70542
Intermediate Similarity	0.8077	NPC511665
Intermediate Similarity	0.8072	NPC469749
Intermediate Similarity	0.8026	NPC16920
Intermediate Similarity	0.8026	NPC93361
Intermediate Similarity	0.8026	NPC101638
Intermediate Similarity	0.8026	NPC59541
Intermediate Similarity	0.8026	NPC528731
Intermediate Similarity	0.8026	NPC576313
Intermediate Similarity	0.7927	NPC32793
Intermediate Similarity	0.7927	NPC116075
Intermediate Similarity	0.7722	NPC63988
Intermediate Similarity	0.7722	NPC318632
Intermediate Similarity	0.7722	NPC493036
Intermediate Similarity	0.7692	NPC469750
Intermediate Similarity	0.7692	NPC210121
Intermediate Similarity	0.7692	NPC57795
Intermediate Similarity	0.7692	NPC95062
Intermediate Similarity	0.7692	NPC106071
Intermediate Similarity	0.7692	NPC509241
Intermediate Similarity	0.7692	NPC560725
Intermediate Similarity	0.7692	NPC597833
Intermediate Similarity	0.7595	NPC10823
Intermediate Similarity	0.7595	NPC568364
Intermediate Similarity	0.7564	NPC86182
Intermediate Similarity	0.7564	NPC84987
Intermediate Similarity	0.7564	NPC73433
Intermediate Similarity	0.7564	NPC221826
Intermediate Similarity	0.7564	NPC34192
Intermediate Similarity	0.7564	NPC309034
Intermediate Similarity	0.7564	NPC493794
Intermediate Similarity	0.7564	NPC557071
Intermediate Similarity	0.7564	NPC586611
Intermediate Similarity	0.7558	NPC505804
Intermediate Similarity	0.7529	NPC132888
Intermediate Similarity	0.7529	NPC182502
Intermediate Similarity	0.7436	NPC64235
Intermediate Similarity	0.7436	NPC99620
Intermediate Similarity	0.7436	NPC571074
Intermediate Similarity	0.7436	NPC579794
Intermediate Similarity	0.7356	NPC108641
Intermediate Similarity	0.7356	NPC146857
Intermediate Similarity	0.7356	NPC247190
Intermediate Similarity	0.7356	NPC319199
Intermediate Similarity	0.7284	NPC77319
Intermediate Similarity	0.7284	NPC161171
Intermediate Similarity	0.7284	NPC311516
Intermediate Similarity	0.7284	NPC471351
Intermediate Similarity	0.7284	NPC103619
Intermediate Similarity	0.7284	NPC34071
Intermediate Similarity	0.7284	NPC180079
Intermediate Similarity	0.7284	NPC263809
Intermediate Similarity	0.7284	NPC167114
Intermediate Similarity	0.7284	NPC471355
Intermediate Similarity	0.7284	NPC322951
Intermediate Similarity	0.7284	NPC9465
Intermediate Similarity	0.7284	NPC288245
Intermediate Similarity	0.7284	NPC528259
Intermediate Similarity	0.7284	NPC560526
Intermediate Similarity	0.7284	NPC568691
Intermediate Similarity	0.725	NPC6108
Intermediate Similarity	0.725	NPC244063
Intermediate Similarity	0.725	NPC89514
Intermediate Similarity	0.725	NPC603964
Intermediate Similarity	0.716	NPC76572
Intermediate Similarity	0.716	NPC193382
Intermediate Similarity	0.716	NPC271482
Intermediate Similarity	0.716	NPC511596
Intermediate Similarity	0.716	NPC552901
Intermediate Similarity	0.7111	NPC579133
Intermediate Similarity	0.7093	NPC196844
Intermediate Similarity	0.7093	NPC206259
Intermediate Similarity	0.7093	NPC608063
Intermediate Similarity	0.7089	NPC158344
Intermediate Similarity	0.7089	NPC46363
Intermediate Similarity	0.7089	NPC572736
Remote Similarity	0.6923	NPC533587
Remote Similarity	0.6905	NPC471354
Remote Similarity	0.6905	NPC27507
Remote Similarity	0.6875	NPC474418
Remote Similarity	0.686	NPC37193
Remote Similarity	0.6829	NPC480915
Remote Similarity	0.6809	NPC253849
Remote Similarity	0.6809	NPC329675
Remote Similarity	0.6809	NPC194716
Remote Similarity	0.6809	NPC574229
Remote Similarity	0.6809	NPC591475
Remote Similarity	0.6747	NPC480914
Remote Similarity	0.6742	NPC59288
Remote Similarity	0.6737	NPC552782
Remote Similarity	0.6707	NPC139489
Remote Similarity	0.6707	NPC196429
Remote Similarity	0.6707	NPC234796
Remote Similarity	0.6707	NPC27613
Remote Similarity	0.6707	NPC294540
Remote Similarity	0.6629	NPC475629
Remote Similarity	0.6627	NPC5311
Remote Similarity	0.6627	NPC505575
Remote Similarity	0.6588	NPC528665
Remote Similarity	0.6517	NPC475556
Remote Similarity	0.6517	NPC240070
Remote Similarity	0.6517	NPC311706
Remote Similarity	0.6517	NPC609198
Remote Similarity	0.6506	NPC288328
Remote Similarity	0.6506	NPC197963
Remote Similarity	0.6506	NPC94659
Remote Similarity	0.6506	NPC73483
Remote Similarity	0.6506	NPC534493
Remote Similarity	0.6506	NPC552261
Remote Similarity	0.6471	NPC196839
Remote Similarity	0.6471	NPC83287
Remote Similarity	0.6471	NPC314536
Remote Similarity	0.6471	NPC489948
Remote Similarity	0.6471	NPC554265
Remote Similarity	0.6471	NPC567558
Remote Similarity	0.6471	NPC612047
Remote Similarity	0.6429	NPC77299
Remote Similarity	0.6429	NPC480906
Remote Similarity	0.6413	NPC305946
Remote Similarity	0.6413	NPC498892
Remote Similarity	0.6395	NPC471359
Remote Similarity	0.6395	NPC179412
Remote Similarity	0.6395	NPC471356
Remote Similarity	0.6374	NPC66435
Remote Similarity	0.6374	NPC318618
Remote Similarity	0.6374	NPC229196
Remote Similarity	0.6316	NPC329636
Remote Similarity	0.6316	NPC72772
Remote Similarity	0.6316	NPC321290
Remote Similarity	0.6316	NPC115850
Remote Similarity	0.6316	NPC585533
Remote Similarity	0.631	NPC164165
Remote Similarity	0.631	NPC530590
Remote Similarity	0.631	NPC577170
Remote Similarity	0.6235	NPC158768
Remote Similarity	0.6235	NPC264639
Remote Similarity	0.6235	NPC34390
Remote Similarity	0.6235	NPC88631
Remote Similarity	0.6235	NPC139929
Remote Similarity	0.6235	NPC78367
Remote Similarity	0.6235	NPC52324
Remote Similarity	0.6235	NPC47885
Remote Similarity	0.619	NPC289119
Remote Similarity	0.6154	NPC188234
Remote Similarity	0.6136	NPC469753
Remote Similarity	0.6136	NPC550636
Remote Similarity	0.6129	NPC563540
Remote Similarity	0.6118	NPC484211
Remote Similarity	0.6111	NPC79068
Remote Similarity	0.6111	NPC309183
Remote Similarity	0.6111	NPC30483
Remote Similarity	0.6111	NPC470897
Remote Similarity	0.6111	NPC513498
Remote Similarity	0.6092	NPC159730
Remote Similarity	0.6092	NPC96979
Remote Similarity	0.6092	NPC327216
Remote Similarity	0.6092	NPC514590
Remote Similarity	0.6092	NPC529883
Remote Similarity	0.6092	NPC565896
Remote Similarity	0.6067	NPC480907
Remote Similarity	0.6064	NPC105339
Remote Similarity	0.6064	NPC184044
Remote Similarity	0.6064	NPC170291
Remote Similarity	0.6064	NPC596281
Remote Similarity	0.6044	NPC236973

Drug Structure

NPD7319 OpenBabel08211711362D 44 49 0 0 1 0 0 0 0 0999 V2000 3.6099 2.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 3.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 2.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 2.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 1.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 4.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 -0.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3764 4.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 1.7901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4138 3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4132 2.9535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8535 1.4773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7065 0.9845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5811 5.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7517 1.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9570 0.5235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2257 -0.1358 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2892 0.1679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5600 2.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5597 1.4768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9357 2.2741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3771 6.4835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 2.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8935 0.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 0.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 5.1201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 1.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 3.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 0.8790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3675 -1.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -1.7160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -0.1665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 27 1 0 0 0 0 14 30 2 0 0 0 0 15 1 1 1 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 6 0 0 0 18 26 1 6 0 0 0 19 20 1 0 0 0 0 19 27 1 6 0 0 0 20 29 1 1 0 0 0 21 31 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 6 0 0 0 23 24 1 0 0 0 0 23 33 1 1 0 0 0 24 25 1 0 0 0 0 24 34 1 1 0 0 0 25 38 1 0 0 0 0 25 39 1 6 0 0 0 26 29 1 6 0 0 0 27 28 1 6 0 0 0 28 35 1 6 0 0 0 29 36 1 6 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001630
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	441852
ChEBI
CAS Number

Drug Properties

Molecular Weight	550.28
ALogP	-2.5529
MLogP	3.55
XLogP	1.141
HDA	10
HBD	5
Rotatable Bonds	11
TPSA	162.98
RO5 Violation	0