NPASS drugs

Drug Information

Drug ID:	NPD5954
Drug Name:
Molecular Formula:	C24H28O9
Canonical SMILES:	[O-]C(=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]1[C@]3(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)/p-1/t13-,14-,17-,18-,20+,21-,22-,23+,24+/m0/s1
Standard InCHIKey:	HROMYAWHLUOUPY-AHCCQAQQSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5954

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	200
0.1-0.2	1185
0.2-0.3	3419
0.3-0.4	5176
0.4-0.5	10459
0.5-0.6	5202
0.6-0.7	4331
0.7-0.8	882
0.8-0.85	27
0.85-0.9	7
0.9-0.95	2
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
High Similarity	0.9223	NPC299590
High Similarity	0.9057	NPC33360
High Similarity	0.8962	NPC42658
High Similarity	0.8738	NPC165608
High Similarity	0.8727	NPC240509
High Similarity	0.8667	NPC180744
High Similarity	0.8598	NPC253906
High Similarity	0.8571	NPC477090
High Similarity	0.8505	NPC469370
Intermediate Similarity	0.8349	NPC474846
Intermediate Similarity	0.8349	NPC469656
Intermediate Similarity	0.8349	NPC469655
Intermediate Similarity	0.8304	NPC58662
Intermediate Similarity	0.8273	NPC222834
Intermediate Similarity	0.8252	NPC100912
Intermediate Similarity	0.8241	NPC469916
Intermediate Similarity	0.8241	NPC472439
Intermediate Similarity	0.8173	NPC72647
Intermediate Similarity	0.8173	NPC107806
Intermediate Similarity	0.8155	NPC209297
Intermediate Similarity	0.8155	NPC194132
Intermediate Similarity	0.8155	NPC475380
Intermediate Similarity	0.8148	NPC471601
Intermediate Similarity	0.8137	NPC140277
Intermediate Similarity	0.8131	NPC477127
Intermediate Similarity	0.8131	NPC65523
Intermediate Similarity	0.8113	NPC165250
Intermediate Similarity	0.8108	NPC472002
Intermediate Similarity	0.8091	NPC472417
Intermediate Similarity	0.8091	NPC469917
Intermediate Similarity	0.8077	NPC475446
Intermediate Similarity	0.8077	NPC311241
Intermediate Similarity	0.8053	NPC470793
Intermediate Similarity	0.8037	NPC474822
Intermediate Similarity	0.8037	NPC159533
Intermediate Similarity	0.8018	NPC194619
Intermediate Similarity	0.7982	NPC187435
Intermediate Similarity	0.7982	NPC469684
Intermediate Similarity	0.7982	NPC67321
Intermediate Similarity	0.7982	NPC13713
Intermediate Similarity	0.7966	NPC469790
Intermediate Similarity	0.7944	NPC476081
Intermediate Similarity	0.7944	NPC472552
Intermediate Similarity	0.7944	NPC295791
Intermediate Similarity	0.7931	NPC251226
Intermediate Similarity	0.7928	NPC473975
Intermediate Similarity	0.7928	NPC473594
Intermediate Similarity	0.7928	NPC474586
Intermediate Similarity	0.7928	NPC473843
Intermediate Similarity	0.7928	NPC472214
Intermediate Similarity	0.7928	NPC472215
Intermediate Similarity	0.7909	NPC181994
Intermediate Similarity	0.7905	NPC199099
Intermediate Similarity	0.7905	NPC474921
Intermediate Similarity	0.7895	NPC477509
Intermediate Similarity	0.789	NPC471206
Intermediate Similarity	0.789	NPC51719
Intermediate Similarity	0.7876	NPC471204
Intermediate Similarity	0.7876	NPC477126
Intermediate Similarity	0.787	NPC61442
Intermediate Similarity	0.7864	NPC110022
Intermediate Similarity	0.7863	NPC4021
Intermediate Similarity	0.7863	NPC159456
Intermediate Similarity	0.785	NPC472554
Intermediate Similarity	0.783	NPC222303
Intermediate Similarity	0.7826	NPC98249
Intermediate Similarity	0.7826	NPC53396
Intermediate Similarity	0.7818	NPC122816
Intermediate Similarity	0.7818	NPC471205
Intermediate Similarity	0.7818	NPC143609
Intermediate Similarity	0.781	NPC260796
Intermediate Similarity	0.7798	NPC283850
Intermediate Similarity	0.7788	NPC161998
Intermediate Similarity	0.7788	NPC269530
Intermediate Similarity	0.7778	NPC162973
Intermediate Similarity	0.7778	NPC4548
Intermediate Similarity	0.7778	NPC154491
Intermediate Similarity	0.7778	NPC475038
Intermediate Similarity	0.7778	NPC268530
Intermediate Similarity	0.7778	NPC109195
Intermediate Similarity	0.7767	NPC49420
Intermediate Similarity	0.7759	NPC284707
Intermediate Similarity	0.7757	NPC470761
Intermediate Similarity	0.7757	NPC79303
Intermediate Similarity	0.7757	NPC473219
Intermediate Similarity	0.7757	NPC16601
Intermediate Similarity	0.7757	NPC271295
Intermediate Similarity	0.775	NPC473635
Intermediate Similarity	0.7748	NPC94942
Intermediate Similarity	0.7748	NPC50124
Intermediate Similarity	0.7748	NPC325054
Intermediate Similarity	0.7748	NPC306265
Intermediate Similarity	0.7739	NPC471816
Intermediate Similarity	0.7736	NPC121402
Intermediate Similarity	0.7736	NPC224356
Intermediate Similarity	0.7736	NPC175351
Intermediate Similarity	0.7736	NPC132753
Intermediate Similarity	0.7736	NPC38530
Intermediate Similarity	0.7736	NPC151681
Intermediate Similarity	0.7736	NPC84335
Intermediate Similarity	0.7727	NPC111952
Intermediate Similarity	0.7727	NPC34768
Intermediate Similarity	0.7714	NPC471915
Intermediate Similarity	0.7714	NPC56369
Intermediate Similarity	0.7714	NPC111273
Intermediate Similarity	0.7712	NPC310511
Intermediate Similarity	0.7706	NPC254202
Intermediate Similarity	0.7706	NPC120321
Intermediate Similarity	0.7706	NPC99510
Intermediate Similarity	0.7706	NPC471208
Intermediate Similarity	0.7692	NPC472667
Intermediate Similarity	0.7692	NPC475520
Intermediate Similarity	0.7685	NPC11974
Intermediate Similarity	0.7672	NPC478204
Intermediate Similarity	0.7672	NPC473590
Intermediate Similarity	0.7672	NPC296822
Intermediate Similarity	0.767	NPC475776
Intermediate Similarity	0.7658	NPC475510
Intermediate Similarity	0.7658	NPC302788
Intermediate Similarity	0.7658	NPC475587
Intermediate Similarity	0.7652	NPC90472
Intermediate Similarity	0.7647	NPC23786
Intermediate Similarity	0.7647	NPC312833
Intermediate Similarity	0.7647	NPC93411
Intermediate Similarity	0.7647	NPC470265
Intermediate Similarity	0.7647	NPC170538
Intermediate Similarity	0.7642	NPC154526
Intermediate Similarity	0.7642	NPC473964
Intermediate Similarity	0.7642	NPC472362
Intermediate Similarity	0.7642	NPC472363
Intermediate Similarity	0.7636	NPC146731
Intermediate Similarity	0.7627	NPC143755
Intermediate Similarity	0.7619	NPC66581
Intermediate Similarity	0.7607	NPC251310
Intermediate Similarity	0.7607	NPC473720
Intermediate Similarity	0.7607	NPC108581
Intermediate Similarity	0.7607	NPC159928
Intermediate Similarity	0.7607	NPC478206
Intermediate Similarity	0.7607	NPC478205
Intermediate Similarity	0.7603	NPC477745
Intermediate Similarity	0.7603	NPC293112
Intermediate Similarity	0.7603	NPC120994
Intermediate Similarity	0.7603	NPC203702
Intermediate Similarity	0.7603	NPC225049
Intermediate Similarity	0.7596	NPC473944
Intermediate Similarity	0.7593	NPC110897
Intermediate Similarity	0.7593	NPC47024
Intermediate Similarity	0.7593	NPC471413
Intermediate Similarity	0.7593	NPC188968
Intermediate Similarity	0.7589	NPC473939
Intermediate Similarity	0.7589	NPC94377
Intermediate Similarity	0.7589	NPC473595
Intermediate Similarity	0.7586	NPC474333
Intermediate Similarity	0.7586	NPC154363
Intermediate Similarity	0.7586	NPC471127
Intermediate Similarity	0.7586	NPC179626
Intermediate Similarity	0.7586	NPC234858
Intermediate Similarity	0.7583	NPC11895
Intermediate Similarity	0.7583	NPC67251
Intermediate Similarity	0.7583	NPC18945
Intermediate Similarity	0.7583	NPC265557
Intermediate Similarity	0.7583	NPC91693
Intermediate Similarity	0.7583	NPC105926
Intermediate Similarity	0.757	NPC136781
Intermediate Similarity	0.757	NPC473963
Intermediate Similarity	0.7568	NPC470975
Intermediate Similarity	0.7568	NPC103088
Intermediate Similarity	0.7568	NPC470979
Intermediate Similarity	0.7568	NPC102352
Intermediate Similarity	0.7565	NPC159333
Intermediate Similarity	0.7565	NPC475966
Intermediate Similarity	0.7565	NPC25909
Intermediate Similarity	0.7565	NPC470120
Intermediate Similarity	0.7565	NPC49451
Intermediate Similarity	0.7563	NPC477046
Intermediate Similarity	0.7563	NPC204731
Intermediate Similarity	0.7563	NPC67569
Intermediate Similarity	0.7563	NPC102822
Intermediate Similarity	0.7561	NPC231529
Intermediate Similarity	0.7547	NPC476519
Intermediate Similarity	0.7545	NPC23584
Intermediate Similarity	0.7545	NPC72842
Intermediate Similarity	0.7545	NPC8196
Intermediate Similarity	0.7542	NPC42673
Intermediate Similarity	0.7541	NPC476008
Intermediate Similarity	0.7524	NPC472640
Intermediate Similarity	0.7524	NPC472641
Intermediate Similarity	0.7524	NPC475657
Intermediate Similarity	0.7524	NPC7349
Intermediate Similarity	0.7523	NPC471412
Intermediate Similarity	0.7523	NPC475958
Intermediate Similarity	0.7522	NPC472216
Intermediate Similarity	0.7522	NPC31522
Intermediate Similarity	0.7522	NPC284828
Intermediate Similarity	0.7522	NPC5475
Intermediate Similarity	0.7522	NPC173905
Intermediate Similarity	0.7521	NPC97908
Intermediate Similarity	0.7521	NPC176513
Intermediate Similarity	0.7521	NPC122033
Intermediate Similarity	0.7521	NPC470775

Drug Structure

NPD5954 OpenBabel08211708292D 33 39 0 0 1 0 0 0 0 0999 V2000 -0.8238 -4.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -4.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -5.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -1.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -3.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -0.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -0.9512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8238 -2.3780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8238 -6.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -0.9512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8238 -0.4756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3760 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -2.3780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8238 -0.4756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6476 -1.9024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6476 -6.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.6585 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8238 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 1.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -3.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -1.4268 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 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 6 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 21 24 1 1 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 33 1 6 0 0 0 M CHG 1 26 -1 M END $$$$

External Identifiers

TTD	DCL000195
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23663419
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.17
ALogP	-1.366
MLogP	3.11
XLogP	-0.378
HDA	9
HBD	0
Rotatable Bonds	10
TPSA	130.32
RO5 Violation	0