NPASS drugs

Drug Information

Drug ID:	NPD7804
Drug Name:
Molecular Formula:	C33H40O15
Canonical SMILES:	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Standard InCHI:	"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32?,33?/m0/s1"
Standard InCHIKey:	TZJALUIVHRYQQB-XGYHSCOOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7804

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	57279
0.1-0.2	129625
0.2-0.3	17453
0.3-0.4	4796
0.4-0.5	1948
0.5-0.6	43
0.6-0.7	75
0.7-0.8	53
0.8-0.85	11
0.85-0.9	9
0.9-0.95	0
0.95-1	9

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	NPC303430
High Similarity	1.0	NPC119307
High Similarity	1.0	NPC20763
High Similarity	1.0	NPC273633
High Similarity	1.0	NPC5319
High Similarity	1.0	NPC291352
High Similarity	1.0	NPC526347
High Similarity	1.0	NPC605943
High Similarity	0.9506	NPC539929
High Similarity	0.875	NPC219053
High Similarity	0.8617	NPC321264
High Similarity	0.8617	NPC512414
High Similarity	0.8605	NPC32572
High Similarity	0.8605	NPC145858
High Similarity	0.8605	NPC118377
High Similarity	0.8605	NPC582197
High Similarity	0.8602	NPC112438
High Similarity	0.8511	NPC536725
Intermediate Similarity	0.8495	NPC144764
Intermediate Similarity	0.8495	NPC62254
Intermediate Similarity	0.8495	NPC544395
Intermediate Similarity	0.8495	NPC548060
Intermediate Similarity	0.8495	NPC550465
Intermediate Similarity	0.8495	NPC553085
Intermediate Similarity	0.8478	NPC98106
Intermediate Similarity	0.8478	NPC571064
Intermediate Similarity	0.8478	NPC576514
Intermediate Similarity	0.814	NPC258552
Intermediate Similarity	0.814	NPC586319
Intermediate Similarity	0.7907	NPC27117
Intermediate Similarity	0.7879	NPC4713
Intermediate Similarity	0.7879	NPC67020
Intermediate Similarity	0.7879	NPC544364
Intermediate Similarity	0.7879	NPC567451
Intermediate Similarity	0.7857	NPC299282
Intermediate Similarity	0.78	NPC92844
Intermediate Similarity	0.7708	NPC546171
Intermediate Similarity	0.77	NPC239385
Intermediate Similarity	0.7629	NPC175819
Intermediate Similarity	0.7596	NPC514399
Intermediate Similarity	0.7556	NPC31092
Intermediate Similarity	0.7556	NPC142931
Intermediate Similarity	0.7556	NPC240769
Intermediate Similarity	0.7556	NPC131745
Intermediate Similarity	0.75	NPC50775
Intermediate Similarity	0.7449	NPC219666
Intermediate Similarity	0.7449	NPC145957
Intermediate Similarity	0.7449	NPC588185
Intermediate Similarity	0.7423	NPC280403
Intermediate Similarity	0.7423	NPC223410
Intermediate Similarity	0.7423	NPC527930
Intermediate Similarity	0.7423	NPC588949
Intermediate Similarity	0.7404	NPC263883
Intermediate Similarity	0.7404	NPC555795
Intermediate Similarity	0.7303	NPC278419
Intermediate Similarity	0.7303	NPC4920
Intermediate Similarity	0.7303	NPC72077
Intermediate Similarity	0.7303	NPC26782
Intermediate Similarity	0.7303	NPC179198
Intermediate Similarity	0.7303	NPC130704
Intermediate Similarity	0.7303	NPC522491
Intermediate Similarity	0.7303	NPC602142
Intermediate Similarity	0.73	NPC34544
Intermediate Similarity	0.7264	NPC119333
Intermediate Similarity	0.7264	NPC15025
Intermediate Similarity	0.7264	NPC499173
Intermediate Similarity	0.7216	NPC260736
Intermediate Similarity	0.7196	NPC199191
Intermediate Similarity	0.7196	NPC300003
Intermediate Similarity	0.7196	NPC594940
Intermediate Similarity	0.7174	NPC68973
Intermediate Similarity	0.7174	NPC505197
Intermediate Similarity	0.7157	NPC527942
Intermediate Similarity	0.713	NPC164177
Intermediate Similarity	0.713	NPC541519
Intermediate Similarity	0.7083	NPC595806
Intermediate Similarity	0.7079	NPC542104
Intermediate Similarity	0.7079	NPC558503
Intermediate Similarity	0.7079	NPC561027
Intermediate Similarity	0.7079	NPC579322
Intermediate Similarity	0.7064	NPC164609
Intermediate Similarity	0.7064	NPC570343
Remote Similarity	0.6923	NPC494148
Remote Similarity	0.6923	NPC572650
Remote Similarity	0.67	NPC240735
Remote Similarity	0.67	NPC534216
Remote Similarity	0.6667	NPC146374
Remote Similarity	0.6667	NPC155490
Remote Similarity	0.6667	NPC499249
Remote Similarity	0.6667	NPC527086
Remote Similarity	0.6667	NPC597279
Remote Similarity	0.6634	NPC505792
Remote Similarity	0.6566	NPC211773
Remote Similarity	0.6535	NPC575916
Remote Similarity	0.6517	NPC537828
Remote Similarity	0.6517	NPC587188
Remote Similarity	0.6517	NPC593570
Remote Similarity	0.6421	NPC103264
Remote Similarity	0.6421	NPC97804
Remote Similarity	0.6421	NPC574391
Remote Similarity	0.6404	NPC500871
Remote Similarity	0.6404	NPC544990
Remote Similarity	0.6404	NPC575138
Remote Similarity	0.64	NPC35704
Remote Similarity	0.64	NPC229863
Remote Similarity	0.64	NPC496167
Remote Similarity	0.6383	NPC546776
Remote Similarity	0.6354	NPC70759
Remote Similarity	0.6354	NPC592884
Remote Similarity	0.6333	NPC15568
Remote Similarity	0.6333	NPC255634
Remote Similarity	0.6333	NPC540983
Remote Similarity	0.6316	NPC130686
Remote Similarity	0.6316	NPC76648
Remote Similarity	0.6316	NPC556816
Remote Similarity	0.6237	NPC544537
Remote Similarity	0.6222	NPC539697
Remote Similarity	0.6211	NPC509827
Remote Similarity	0.6211	NPC572575
Remote Similarity	0.6211	NPC591213
Remote Similarity	0.6204	NPC500046
Remote Similarity	0.617	NPC172270
Remote Similarity	0.617	NPC218110
Remote Similarity	0.617	NPC141768
Remote Similarity	0.617	NPC66087
Remote Similarity	0.617	NPC535595
Remote Similarity	0.6111	NPC289667
Remote Similarity	0.6111	NPC497931
Remote Similarity	0.6111	NPC566375
Remote Similarity	0.61	NPC517076
Remote Similarity	0.6087	NPC472459
Remote Similarity	0.6087	NPC247519
Remote Similarity	0.6087	NPC580995
Remote Similarity	0.6082	NPC46470
Remote Similarity	0.6082	NPC548009
Remote Similarity	0.6064	NPC259539
Remote Similarity	0.6064	NPC116458
Remote Similarity	0.6064	NPC225703
Remote Similarity	0.6064	NPC246943
Remote Similarity	0.6064	NPC14724
Remote Similarity	0.6064	NPC9356
Remote Similarity	0.6064	NPC494078
Remote Similarity	0.6064	NPC504772
Remote Similarity	0.6064	NPC517682
Remote Similarity	0.6064	NPC537036
Remote Similarity	0.6064	NPC548878
Remote Similarity	0.6064	NPC567166
Remote Similarity	0.6064	NPC583815
Remote Similarity	0.6064	NPC598157
Remote Similarity	0.6044	NPC76615
Remote Similarity	0.6044	NPC252935
Remote Similarity	0.6042	NPC251417
Remote Similarity	0.6042	NPC561410
Remote Similarity	0.6042	NPC597499
Remote Similarity	0.6038	NPC111101
Remote Similarity	0.6038	NPC566892
Remote Similarity	0.6	NPC515380
Remote Similarity	0.5978	NPC80903
Remote Similarity	0.5978	NPC531972
Remote Similarity	0.5978	NPC540449
Remote Similarity	0.5978	NPC551296
Remote Similarity	0.5978	NPC561341
Remote Similarity	0.596	NPC322410
Remote Similarity	0.5957	NPC33951
Remote Similarity	0.5941	NPC191568
Remote Similarity	0.5941	NPC87655
Remote Similarity	0.5941	NPC528649
Remote Similarity	0.5938	NPC567336
Remote Similarity	0.5895	NPC61966
Remote Similarity	0.5895	NPC35036
Remote Similarity	0.5895	NPC254231
Remote Similarity	0.5895	NPC76851
Remote Similarity	0.5895	NPC292696
Remote Similarity	0.5895	NPC62509
Remote Similarity	0.5895	NPC297968
Remote Similarity	0.5895	NPC35294
Remote Similarity	0.5895	NPC492755
Remote Similarity	0.5895	NPC502679
Remote Similarity	0.5895	NPC516315
Remote Similarity	0.5895	NPC527002
Remote Similarity	0.5895	NPC549545
Remote Similarity	0.5895	NPC595735
Remote Similarity	0.5895	NPC605784
Remote Similarity	0.5882	NPC549374
Remote Similarity	0.5859	NPC281215
Remote Similarity	0.5859	NPC228024
Remote Similarity	0.5859	NPC513025
Remote Similarity	0.5859	NPC537157
Remote Similarity	0.5859	NPC544341
Remote Similarity	0.5859	NPC561052
Remote Similarity	0.5833	NPC60
Remote Similarity	0.5833	NPC126714
Remote Similarity	0.5833	NPC206457
Remote Similarity	0.5833	NPC492062
Remote Similarity	0.5833	NPC504867
Remote Similarity	0.5833	NPC509531
Remote Similarity	0.5833	NPC593190
Remote Similarity	0.5816	NPC480466
Remote Similarity	0.5806	NPC556165
Remote Similarity	0.58	NPC557013

Drug Structure

NPD7804 OpenBabel08211712032D 56 60 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 1.0000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -5.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 4 43 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 34 1 0 0 0 0 14 3 1 1 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 15 29 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 45 1 0 0 0 0 20 12 1 6 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 6 0 0 0 23 26 1 0 0 0 0 23 37 1 1 0 0 0 24 31 1 0 0 0 0 24 38 2 0 0 0 0 25 27 1 0 0 0 0 25 39 1 1 0 0 0 26 28 1 0 0 0 0 26 40 1 6 0 0 0 27 32 1 0 0 0 0 27 41 1 1 0 0 0 28 33 1 0 0 0 0 28 42 1 1 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 44 1 0 0 0 0 32 48 1 0 0 0 0 33 45 1 0 0 0 0 33 46 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 37 52 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008644
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45358132
ChEBI
CAS Number

Drug Properties

Molecular Weight	676.24
ALogP	-3.3928
MLogP	3.44
XLogP	1.764
HDA	11
HBD	8
Rotatable Bonds	21
TPSA	234.29
RO5 Violation	2