NPASS drugs

Drug Information

Drug ID:	NPD5955
Drug Name:
Molecular Formula:	C24H28O9
Canonical SMILES:	OC(=O)CCC(=O)O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1C3(C)CCC3=C1COC3=O)O2)C(C)C
Standard InCHI:	InChI=1S/C24H28O9/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26)/t13-,14-,17-,18-,20+,21?,22-,23+,24+/m0/s1
Standard InCHIKey:	HROMYAWHLUOUPY-GOONNFATSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5955

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	189
0.1-0.2	1029
0.2-0.3	3169
0.3-0.4	4687
0.4-0.5	10294
0.5-0.6	5232
0.6-0.7	4695
0.7-0.8	1519
0.8-0.85	66
0.85-0.9	7
0.9-0.95	2
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	0.9515	NPC299590
High Similarity	0.9245	NPC42658
High Similarity	0.9	NPC240509
High Similarity	0.8807	NPC33360
High Similarity	0.8624	NPC474846
High Similarity	0.8624	NPC469656
High Similarity	0.8624	NPC469655
High Similarity	0.8571	NPC58662
High Similarity	0.8519	NPC472439
High Similarity	0.8519	NPC469916
Intermediate Similarity	0.8491	NPC165608
Intermediate Similarity	0.8426	NPC180744
Intermediate Similarity	0.8411	NPC65523
Intermediate Similarity	0.8396	NPC165250
Intermediate Similarity	0.8378	NPC472002
Intermediate Similarity	0.8364	NPC253906
Intermediate Similarity	0.8333	NPC477090
Intermediate Similarity	0.8318	NPC474822
Intermediate Similarity	0.8318	NPC159533
Intermediate Similarity	0.8273	NPC469370
Intermediate Similarity	0.8257	NPC67321
Intermediate Similarity	0.8257	NPC187435
Intermediate Similarity	0.8246	NPC469684
Intermediate Similarity	0.8246	NPC13713
Intermediate Similarity	0.8224	NPC472552
Intermediate Similarity	0.8224	NPC476081
Intermediate Similarity	0.8224	NPC295791
Intermediate Similarity	0.822	NPC469790
Intermediate Similarity	0.8198	NPC472215
Intermediate Similarity	0.8198	NPC472214
Intermediate Similarity	0.819	NPC199099
Intermediate Similarity	0.819	NPC251226
Intermediate Similarity	0.8182	NPC181994
Intermediate Similarity	0.8165	NPC51719
Intermediate Similarity	0.8165	NPC471206
Intermediate Similarity	0.8155	NPC110022
Intermediate Similarity	0.8148	NPC61442
Intermediate Similarity	0.8142	NPC477126
Intermediate Similarity	0.8142	NPC471204
Intermediate Similarity	0.8131	NPC472554
Intermediate Similarity	0.812	NPC159456
Intermediate Similarity	0.812	NPC4021
Intermediate Similarity	0.8113	NPC222303
Intermediate Similarity	0.8091	NPC122816
Intermediate Similarity	0.8091	NPC471205
Intermediate Similarity	0.8091	NPC143609
Intermediate Similarity	0.8087	NPC53396
Intermediate Similarity	0.8087	NPC98249
Intermediate Similarity	0.8073	NPC283850
Intermediate Similarity	0.8056	NPC475038
Intermediate Similarity	0.8056	NPC162973
Intermediate Similarity	0.8056	NPC109195
Intermediate Similarity	0.8053	NPC269530
Intermediate Similarity	0.8053	NPC222834
Intermediate Similarity	0.8037	NPC16601
Intermediate Similarity	0.8037	NPC79303
Intermediate Similarity	0.8037	NPC271295
Intermediate Similarity	0.8034	NPC268530
Intermediate Similarity	0.8034	NPC154491
Intermediate Similarity	0.8019	NPC132753
Intermediate Similarity	0.8019	NPC175351
Intermediate Similarity	0.8019	NPC151681
Intermediate Similarity	0.8019	NPC100912
Intermediate Similarity	0.8019	NPC121402
Intermediate Similarity	0.8019	NPC224356
Intermediate Similarity	0.8018	NPC306265
Intermediate Similarity	0.8018	NPC94942
Intermediate Similarity	0.8018	NPC50124
Intermediate Similarity	0.8018	NPC325054
Intermediate Similarity	0.8017	NPC284707
Intermediate Similarity	0.8	NPC111952
Intermediate Similarity	0.8	NPC473635
Intermediate Similarity	0.8	NPC34768
Intermediate Similarity	0.8	NPC471816
Intermediate Similarity	0.8	NPC471915
Intermediate Similarity	0.8	NPC111273
Intermediate Similarity	0.7982	NPC120321
Intermediate Similarity	0.7982	NPC99510
Intermediate Similarity	0.7982	NPC471208
Intermediate Similarity	0.7966	NPC310511
Intermediate Similarity	0.7963	NPC11974
Intermediate Similarity	0.7949	NPC472667
Intermediate Similarity	0.7944	NPC72647
Intermediate Similarity	0.7944	NPC107806
Intermediate Similarity	0.7931	NPC478204
Intermediate Similarity	0.7931	NPC473590
Intermediate Similarity	0.7931	NPC296822
Intermediate Similarity	0.7928	NPC302788
Intermediate Similarity	0.7928	NPC471601
Intermediate Similarity	0.7925	NPC472363
Intermediate Similarity	0.7925	NPC209297
Intermediate Similarity	0.7925	NPC475380
Intermediate Similarity	0.7925	NPC472362
Intermediate Similarity	0.7925	NPC194132
Intermediate Similarity	0.7925	NPC473964
Intermediate Similarity	0.7925	NPC154526
Intermediate Similarity	0.7909	NPC477127
Intermediate Similarity	0.7909	NPC146731
Intermediate Similarity	0.7905	NPC140277
Intermediate Similarity	0.7899	NPC470265
Intermediate Similarity	0.7899	NPC23786
Intermediate Similarity	0.7899	NPC170538
Intermediate Similarity	0.7899	NPC312833
Intermediate Similarity	0.7881	NPC143755
Intermediate Similarity	0.7876	NPC472417
Intermediate Similarity	0.7876	NPC469917
Intermediate Similarity	0.787	NPC188968
Intermediate Similarity	0.787	NPC47024
Intermediate Similarity	0.787	NPC471413
Intermediate Similarity	0.7863	NPC108581
Intermediate Similarity	0.7863	NPC478206
Intermediate Similarity	0.7863	NPC251310
Intermediate Similarity	0.7863	NPC478205
Intermediate Similarity	0.7857	NPC94377
Intermediate Similarity	0.7851	NPC120994
Intermediate Similarity	0.7851	NPC203702
Intermediate Similarity	0.7851	NPC225049
Intermediate Similarity	0.7851	NPC293112
Intermediate Similarity	0.7851	NPC477745
Intermediate Similarity	0.785	NPC136781
Intermediate Similarity	0.785	NPC473963
Intermediate Similarity	0.785	NPC475446
Intermediate Similarity	0.785	NPC311241
Intermediate Similarity	0.7845	NPC179626
Intermediate Similarity	0.7845	NPC234858
Intermediate Similarity	0.7845	NPC474333
Intermediate Similarity	0.7845	NPC471127
Intermediate Similarity	0.7845	NPC154363
Intermediate Similarity	0.7845	NPC470793
Intermediate Similarity	0.7838	NPC102352
Intermediate Similarity	0.7833	NPC91693
Intermediate Similarity	0.7833	NPC11895
Intermediate Similarity	0.7833	NPC18945
Intermediate Similarity	0.7833	NPC105926
Intermediate Similarity	0.7833	NPC67251
Intermediate Similarity	0.7833	NPC265557
Intermediate Similarity	0.7826	NPC159333
Intermediate Similarity	0.7826	NPC49451
Intermediate Similarity	0.7826	NPC475966
Intermediate Similarity	0.7826	NPC25909
Intermediate Similarity	0.7818	NPC8196
Intermediate Similarity	0.7818	NPC23584
Intermediate Similarity	0.7818	NPC72842
Intermediate Similarity	0.7815	NPC67569
Intermediate Similarity	0.7815	NPC102822
Intermediate Similarity	0.7815	NPC477046
Intermediate Similarity	0.781	NPC472641
Intermediate Similarity	0.781	NPC7349
Intermediate Similarity	0.781	NPC472640
Intermediate Similarity	0.7807	NPC194619
Intermediate Similarity	0.7805	NPC231529
Intermediate Similarity	0.7798	NPC471412
Intermediate Similarity	0.7798	NPC475958
Intermediate Similarity	0.7797	NPC42673
Intermediate Similarity	0.7788	NPC472216
Intermediate Similarity	0.7788	NPC5475
Intermediate Similarity	0.7788	NPC284828
Intermediate Similarity	0.7788	NPC31522
Intermediate Similarity	0.7788	NPC173905
Intermediate Similarity	0.7787	NPC476008
Intermediate Similarity	0.7778	NPC216478
Intermediate Similarity	0.7778	NPC176513
Intermediate Similarity	0.7778	NPC55296
Intermediate Similarity	0.7778	NPC470854
Intermediate Similarity	0.7778	NPC470775
Intermediate Similarity	0.7778	NPC97908
Intermediate Similarity	0.7778	NPC10721
Intermediate Similarity	0.7778	NPC122033
Intermediate Similarity	0.7778	NPC287343
Intermediate Similarity	0.7778	NPC474654
Intermediate Similarity	0.7778	NPC473968
Intermediate Similarity	0.7769	NPC476729
Intermediate Similarity	0.7769	NPC8374
Intermediate Similarity	0.7769	NPC24651
Intermediate Similarity	0.7769	NPC81736
Intermediate Similarity	0.7769	NPC172154
Intermediate Similarity	0.7768	NPC230541
Intermediate Similarity	0.7768	NPC179380
Intermediate Similarity	0.7759	NPC143268
Intermediate Similarity	0.7759	NPC73314
Intermediate Similarity	0.7759	NPC473798
Intermediate Similarity	0.7759	NPC323821
Intermediate Similarity	0.7759	NPC117712
Intermediate Similarity	0.7759	NPC45218
Intermediate Similarity	0.7759	NPC268238
Intermediate Similarity	0.7757	NPC93245
Intermediate Similarity	0.7757	NPC234993
Intermediate Similarity	0.7757	NPC91439
Intermediate Similarity	0.7757	NPC134072
Intermediate Similarity	0.7748	NPC296950
Intermediate Similarity	0.7742	NPC279478
Intermediate Similarity	0.7742	NPC241935
Intermediate Similarity	0.7739	NPC317687
Intermediate Similarity	0.7739	NPC474516
Intermediate Similarity	0.7739	NPC470063
Intermediate Similarity	0.7736	NPC105490
Intermediate Similarity	0.7731	NPC471126
Intermediate Similarity	0.7731	NPC472004
Intermediate Similarity	0.7731	NPC157252
Intermediate Similarity	0.7731	NPC471128

Drug Structure

NPD5955 OpenBabel08211708292D 34 40 0 0 1 0 0 0 0 0999 V2000 0.8248 4.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 4.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 5.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -0.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 1.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 0.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8248 2.3810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8248 6.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 0.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8248 0.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3801 -0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 2.3810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8248 0.4762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6496 1.9048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.9048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6496 6.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -1.6763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 3.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 1.4286 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 0.0000 7.6190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 6 0 0 0 14 23 1 1 0 0 0 14 31 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 1 0 0 0 17 32 1 0 0 0 0 18 24 1 1 0 0 0 18 33 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 22 10 1 6 0 0 0 22 32 1 0 0 0 0 23 24 1 6 0 0 0 23 31 1 0 0 0 0 24 21 1 1 0 0 0 24 33 1 0 0 0 0 26 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002276
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56841561
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.17
ALogP	-0.6882
MLogP	3.11
XLogP	0.103
HDA	9
HBD	1
Rotatable Bonds	10
TPSA	127.49
RO5 Violation	0