NPASS drugs

Drug Information

Drug ID:	NPD7830
Drug Name:
Molecular Formula:	C33H47NO13
Canonical SMILES:	C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](OC2O[C@H](C)[C@H]([C@@H]([C@@H]2O)N)O)CC2O[C@@](C[C@H](C[C@@H]3[C@@H](/C=C/C(=O)O1)O3)O)(O)C[C@@H]([C@H]2C(=O)O)O
Standard InCHI:	InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25?,27-,28+,29-,30+,32?,33-/m1/s1
Standard InCHIKey:	NCXMLFZGDNKEPB-RXKQOUODSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7830

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	78
0.1-0.2	456
0.2-0.3	2229
0.3-0.4	7099
0.4-0.5	12390
0.5-0.6	6378
0.6-0.7	2156
0.7-0.8	83
0.8-0.85	16
0.85-0.9	0
0.9-0.95	4
0.95-1	1

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	1.0	NPC315783
High Similarity	0.9474	NPC314268
High Similarity	0.9474	NPC67917
High Similarity	0.9474	NPC313802
High Similarity	0.9474	NPC477515
Intermediate Similarity	0.8492	NPC316401
Intermediate Similarity	0.8374	NPC318445
Intermediate Similarity	0.8374	NPC314629
Intermediate Similarity	0.8374	NPC316133
Intermediate Similarity	0.832	NPC314282
Intermediate Similarity	0.8182	NPC6531
Intermediate Similarity	0.816	NPC313333
Intermediate Similarity	0.816	NPC313342
Intermediate Similarity	0.816	NPC314512
Intermediate Similarity	0.816	NPC314451
Intermediate Similarity	0.8151	NPC1111
Intermediate Similarity	0.8151	NPC261750
Intermediate Similarity	0.8099	NPC30196
Intermediate Similarity	0.8047	NPC316205
Intermediate Similarity	0.8047	NPC315387
Intermediate Similarity	0.8	NPC60432
Intermediate Similarity	0.7863	NPC469869
Intermediate Similarity	0.7815	NPC193765
Intermediate Similarity	0.7667	NPC473807
Intermediate Similarity	0.7647	NPC476738
Intermediate Similarity	0.7647	NPC476740
Intermediate Similarity	0.7627	NPC309398
Intermediate Similarity	0.7603	NPC133625
Intermediate Similarity	0.7594	NPC314361
Intermediate Similarity	0.754	NPC13710
Intermediate Similarity	0.75	NPC473228
Intermediate Similarity	0.75	NPC475383
Intermediate Similarity	0.75	NPC156379
Intermediate Similarity	0.75	NPC470829
Intermediate Similarity	0.748	NPC241050
Intermediate Similarity	0.7479	NPC474581
Intermediate Similarity	0.7479	NPC473816
Intermediate Similarity	0.7479	NPC475367
Intermediate Similarity	0.746	NPC475642
Intermediate Similarity	0.7458	NPC471637
Intermediate Similarity	0.7458	NPC57586
Intermediate Similarity	0.7458	NPC2313
Intermediate Similarity	0.7458	NPC154132
Intermediate Similarity	0.7458	NPC316250
Intermediate Similarity	0.7458	NPC475655
Intermediate Similarity	0.7458	NPC475157
Intermediate Similarity	0.7436	NPC255592
Intermediate Similarity	0.7436	NPC161855
Intermediate Similarity	0.7436	NPC308567
Intermediate Similarity	0.7436	NPC187761
Intermediate Similarity	0.7436	NPC83895
Intermediate Similarity	0.7436	NPC261377
Intermediate Similarity	0.7414	NPC195645
Intermediate Similarity	0.7414	NPC180722
Intermediate Similarity	0.7414	NPC165332
Intermediate Similarity	0.7398	NPC477997
Intermediate Similarity	0.7373	NPC469870
Intermediate Similarity	0.7373	NPC469871
Intermediate Similarity	0.735	NPC40812
Intermediate Similarity	0.7333	NPC197736
Intermediate Similarity	0.7317	NPC313668
Intermediate Similarity	0.7317	NPC315836
Intermediate Similarity	0.7304	NPC472196
Intermediate Similarity	0.7304	NPC472195
Intermediate Similarity	0.7304	NPC238090
Intermediate Similarity	0.7281	NPC473311
Intermediate Similarity	0.7266	NPC475309
Intermediate Similarity	0.7265	NPC473291
Intermediate Similarity	0.725	NPC473596
Intermediate Similarity	0.7241	NPC159698
Intermediate Similarity	0.7241	NPC5418
Intermediate Similarity	0.7231	NPC170880
Intermediate Similarity	0.7231	NPC469812
Intermediate Similarity	0.7231	NPC183353
Intermediate Similarity	0.7217	NPC472199
Intermediate Similarity	0.7213	NPC315070
Intermediate Similarity	0.72	NPC475608
Intermediate Similarity	0.72	NPC29501
Intermediate Similarity	0.72	NPC21713
Intermediate Similarity	0.7167	NPC476611
Intermediate Similarity	0.7155	NPC320089
Intermediate Similarity	0.7155	NPC478036
Intermediate Similarity	0.7155	NPC478037
Intermediate Similarity	0.7154	NPC315531
Intermediate Similarity	0.713	NPC313670
Intermediate Similarity	0.7119	NPC255410
Intermediate Similarity	0.7107	NPC313569
Intermediate Similarity	0.7097	NPC475960
Intermediate Similarity	0.7094	NPC472198
Intermediate Similarity	0.7094	NPC71589
Intermediate Similarity	0.7083	NPC475053
Intermediate Similarity	0.7069	NPC472197
Intermediate Similarity	0.7059	NPC120299
Intermediate Similarity	0.7059	NPC476613
Intermediate Similarity	0.7059	NPC472290
Intermediate Similarity	0.7059	NPC476612
Intermediate Similarity	0.7059	NPC266842
Intermediate Similarity	0.7034	NPC300710
Intermediate Similarity	0.7023	NPC48692
Intermediate Similarity	0.7023	NPC314482
Intermediate Similarity	0.7016	NPC137453
Intermediate Similarity	0.7008	NPC469865
Intermediate Similarity	0.7	NPC203627
Intermediate Similarity	0.7	NPC475653
Remote Similarity	0.6984	NPC83005
Remote Similarity	0.6978	NPC99864
Remote Similarity	0.6975	NPC475164
Remote Similarity	0.6975	NPC475241
Remote Similarity	0.6975	NPC473605
Remote Similarity	0.6975	NPC143446
Remote Similarity	0.6975	NPC476066
Remote Similarity	0.6975	NPC475375
Remote Similarity	0.6975	NPC475525
Remote Similarity	0.6975	NPC475593
Remote Similarity	0.6975	NPC306041
Remote Similarity	0.6975	NPC473765
Remote Similarity	0.6975	NPC475540
Remote Similarity	0.697	NPC170084
Remote Similarity	0.697	NPC476204
Remote Similarity	0.6967	NPC227622
Remote Similarity	0.6966	NPC316249
Remote Similarity	0.696	NPC392
Remote Similarity	0.696	NPC177524
Remote Similarity	0.696	NPC219900
Remote Similarity	0.6949	NPC294293
Remote Similarity	0.694	NPC469494
Remote Similarity	0.6935	NPC201128
Remote Similarity	0.693	NPC208473
Remote Similarity	0.6923	NPC470373
Remote Similarity	0.6923	NPC470379
Remote Similarity	0.6923	NPC474483
Remote Similarity	0.6917	NPC278506
Remote Similarity	0.6917	NPC475332
Remote Similarity	0.6912	NPC245094
Remote Similarity	0.6906	NPC471136
Remote Similarity	0.6906	NPC475154
Remote Similarity	0.6906	NPC182266
Remote Similarity	0.6906	NPC78189
Remote Similarity	0.6906	NPC120420
Remote Similarity	0.6906	NPC223356
Remote Similarity	0.6906	NPC475500
Remote Similarity	0.6906	NPC473548
Remote Similarity	0.6906	NPC100017
Remote Similarity	0.6906	NPC471137
Remote Similarity	0.6905	NPC473578
Remote Similarity	0.6894	NPC476150
Remote Similarity	0.6894	NPC476127
Remote Similarity	0.6891	NPC170204
Remote Similarity	0.688	NPC254538
Remote Similarity	0.688	NPC474285
Remote Similarity	0.6879	NPC230889
Remote Similarity	0.687	NPC477959
Remote Similarity	0.687	NPC118077
Remote Similarity	0.687	NPC86005
Remote Similarity	0.687	NPC316138
Remote Similarity	0.687	NPC473617
Remote Similarity	0.687	NPC475186
Remote Similarity	0.687	NPC473828
Remote Similarity	0.687	NPC313658
Remote Similarity	0.6864	NPC320552
Remote Similarity	0.6864	NPC61201
Remote Similarity	0.686	NPC472015
Remote Similarity	0.6855	NPC474917
Remote Similarity	0.6855	NPC472748
Remote Similarity	0.6838	NPC298841
Remote Similarity	0.6838	NPC42399
Remote Similarity	0.6835	NPC316915
Remote Similarity	0.6833	NPC173329
Remote Similarity	0.6833	NPC288350
Remote Similarity	0.6833	NPC476315
Remote Similarity	0.6833	NPC54731
Remote Similarity	0.6833	NPC473859
Remote Similarity	0.6829	NPC13171
Remote Similarity	0.6829	NPC477198
Remote Similarity	0.6829	NPC195510
Remote Similarity	0.6829	NPC201191
Remote Similarity	0.6829	NPC222062
Remote Similarity	0.6822	NPC311592
Remote Similarity	0.6822	NPC75167
Remote Similarity	0.6815	NPC318135
Remote Similarity	0.6814	NPC156089
Remote Similarity	0.6814	NPC473500
Remote Similarity	0.6814	NPC38295
Remote Similarity	0.6814	NPC470313
Remote Similarity	0.6812	NPC477197
Remote Similarity	0.681	NPC470137
Remote Similarity	0.6809	NPC68282
Remote Similarity	0.6807	NPC256368
Remote Similarity	0.6807	NPC477345
Remote Similarity	0.6807	NPC238264
Remote Similarity	0.6807	NPC477348
Remote Similarity	0.6803	NPC288876
Remote Similarity	0.68	NPC475527
Remote Similarity	0.68	NPC265699
Remote Similarity	0.68	NPC472751
Remote Similarity	0.68	NPC472749
Remote Similarity	0.6794	NPC316325
Remote Similarity	0.6794	NPC23046
Remote Similarity	0.6788	NPC473620
Remote Similarity	0.6788	NPC477793

Drug Structure

NPD7830 OpenBabel08211712032D 55 58 0 0 1 0 0 0 0 0999 V2000 7.5020 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 -5.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 -6.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 -6.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 -5.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -4.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 -1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5781 -3.7979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5071 -4.9408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5391 1.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7588 -2.8320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8828 0.6774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3710 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5050 1.2071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8369 -1.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.1865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9069 -5.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8983 -5.7341 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5242 -4.6797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0336 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -3.8864 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7071 0.7071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2981 -6.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 2.4574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 1.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8284 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -6.6580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -4.5492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 0.2930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -1.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 0.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 -2.8320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -4.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -2.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 1.7071 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 -0.3067 -6.2664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -7.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 3.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.9035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -6.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -5.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -1.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 -0.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 1 1 6 0 0 0 18 43 1 0 0 0 0 19 2 1 1 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 20 35 1 1 0 0 0 21 45 1 6 0 0 0 22 27 1 0 0 0 0 22 36 1 1 0 0 0 23 12 1 6 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 14 1 1 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 37 2 0 0 0 0 26 43 1 0 0 0 0 27 31 1 6 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 1 0 0 0 29 38 1 6 0 0 0 30 32 1 0 0 0 0 30 39 1 1 0 0 0 31 40 2 0 0 0 0 31 41 1 0 0 0 0 32 44 1 0 0 0 0 32 45 1 0 0 0 0 33 42 1 6 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001331
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6473973
ChEBI
CAS Number

Drug Properties

Molecular Weight	665.30
ALogP	-3.1071
MLogP	3.55
XLogP	1.082
HDA	14
HBD	7
Rotatable Bonds	12
TPSA	230.99
RO5 Violation	2