NPASS drugs

Drug Information

Drug ID:	NPD7584
Drug Name:
Molecular Formula:	C31H36N2O11
Canonical SMILES:	CO[C@@H]1[C@@H](OC(=N)O)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(c(c2=O)NC(=O)c1ccc(c(c1)CC=C(C)C)O)O
Standard InCHI:	InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34,36,38H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
Standard InCHIKey:	DYYIUCVAQGRACE-KGSXXDOSSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7584

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	222
0.1-0.2	1126
0.2-0.3	2861
0.3-0.4	7121
0.4-0.5	5697
0.5-0.6	5308
0.6-0.7	5874
0.7-0.8	2644
0.8-0.85	34
0.85-0.9	0
0.9-0.95	3
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	0.9418	NPC257728
High Similarity	0.9365	NPC257266
High Similarity	0.9267	NPC153365
Intermediate Similarity	0.8216	NPC124155
Intermediate Similarity	0.8216	NPC183672
Intermediate Similarity	0.8216	NPC257566
Intermediate Similarity	0.8197	NPC73511
Intermediate Similarity	0.8162	NPC44947
Intermediate Similarity	0.8162	NPC131745
Intermediate Similarity	0.8152	NPC472320
Intermediate Similarity	0.8142	NPC313163
Intermediate Similarity	0.8142	NPC258035
Intermediate Similarity	0.8142	NPC156457
Intermediate Similarity	0.8142	NPC23817
Intermediate Similarity	0.8142	NPC197896
Intermediate Similarity	0.8142	NPC161749
Intermediate Similarity	0.8118	NPC278419
Intermediate Similarity	0.8118	NPC179198
Intermediate Similarity	0.8118	NPC66087
Intermediate Similarity	0.8108	NPC303913
Intermediate Similarity	0.8108	NPC47923
Intermediate Similarity	0.8095	NPC76047
Intermediate Similarity	0.8087	NPC45165
Intermediate Similarity	0.8065	NPC190450
Intermediate Similarity	0.8065	NPC259834
Intermediate Similarity	0.8042	NPC5319
Intermediate Similarity	0.8033	NPC470604
Intermediate Similarity	0.8033	NPC27408
Intermediate Similarity	0.8033	NPC470603
Intermediate Similarity	0.8033	NPC470605
Intermediate Similarity	0.8033	NPC99233
Intermediate Similarity	0.8033	NPC95090
Intermediate Similarity	0.8	NPC22062
Intermediate Similarity	0.8	NPC138811
Intermediate Similarity	0.8	NPC473634
Intermediate Similarity	0.8	NPC43761
Intermediate Similarity	0.8	NPC470607
Intermediate Similarity	0.7989	NPC206378
Intermediate Similarity	0.7989	NPC170475
Intermediate Similarity	0.7978	NPC210003
Intermediate Similarity	0.7978	NPC87304
Intermediate Similarity	0.7978	NPC83283
Intermediate Similarity	0.7978	NPC143851
Intermediate Similarity	0.7978	NPC29763
Intermediate Similarity	0.7978	NPC7989
Intermediate Similarity	0.7978	NPC268950
Intermediate Similarity	0.7978	NPC472583
Intermediate Similarity	0.7978	NPC108706
Intermediate Similarity	0.7978	NPC78021
Intermediate Similarity	0.7978	NPC106625
Intermediate Similarity	0.7978	NPC223701
Intermediate Similarity	0.7978	NPC211158
Intermediate Similarity	0.7978	NPC39360
Intermediate Similarity	0.7957	NPC271270
Intermediate Similarity	0.7957	NPC271479
Intermediate Similarity	0.7957	NPC97285
Intermediate Similarity	0.7957	NPC200708
Intermediate Similarity	0.7957	NPC473623
Intermediate Similarity	0.7957	NPC246469
Intermediate Similarity	0.7957	NPC142860
Intermediate Similarity	0.7946	NPC182634
Intermediate Similarity	0.7946	NPC473512
Intermediate Similarity	0.7946	NPC470606
Intermediate Similarity	0.7946	NPC43638
Intermediate Similarity	0.7946	NPC60966
Intermediate Similarity	0.7946	NPC44931
Intermediate Similarity	0.7946	NPC65003
Intermediate Similarity	0.7946	NPC108831
Intermediate Similarity	0.7946	NPC129827
Intermediate Similarity	0.7946	NPC122809
Intermediate Similarity	0.7935	NPC72649
Intermediate Similarity	0.7935	NPC39351
Intermediate Similarity	0.7935	NPC169248
Intermediate Similarity	0.7935	NPC26195
Intermediate Similarity	0.7935	NPC97052
Intermediate Similarity	0.7935	NPC477958
Intermediate Similarity	0.7935	NPC470681
Intermediate Similarity	0.7923	NPC10807
Intermediate Similarity	0.7923	NPC259182
Intermediate Similarity	0.7923	NPC259767
Intermediate Similarity	0.7923	NPC121001
Intermediate Similarity	0.7923	NPC88484
Intermediate Similarity	0.7923	NPC244583
Intermediate Similarity	0.7923	NPC150123
Intermediate Similarity	0.7923	NPC161881
Intermediate Similarity	0.7923	NPC56232
Intermediate Similarity	0.7917	NPC208668
Intermediate Similarity	0.7914	NPC101636
Intermediate Similarity	0.7906	NPC78734
Intermediate Similarity	0.7906	NPC150767
Intermediate Similarity	0.7903	NPC472459
Intermediate Similarity	0.7903	NPC41121
Intermediate Similarity	0.7903	NPC111929
Intermediate Similarity	0.7903	NPC308265
Intermediate Similarity	0.7903	NPC320283
Intermediate Similarity	0.7895	NPC229729
Intermediate Similarity	0.7892	NPC127406
Intermediate Similarity	0.7892	NPC17521
Intermediate Similarity	0.7892	NPC473657
Intermediate Similarity	0.7892	NPC261866
Intermediate Similarity	0.7892	NPC295613
Intermediate Similarity	0.7892	NPC203500
Intermediate Similarity	0.7892	NPC149368
Intermediate Similarity	0.7892	NPC307938
Intermediate Similarity	0.7892	NPC265480
Intermediate Similarity	0.7892	NPC323593
Intermediate Similarity	0.7884	NPC294722
Intermediate Similarity	0.788	NPC469405
Intermediate Similarity	0.7872	NPC298171
Intermediate Similarity	0.7872	NPC475382
Intermediate Similarity	0.7872	NPC240306
Intermediate Similarity	0.7872	NPC93215
Intermediate Similarity	0.7872	NPC150164
Intermediate Similarity	0.7869	NPC289774
Intermediate Similarity	0.7869	NPC209846
Intermediate Similarity	0.7869	NPC471677
Intermediate Similarity	0.7869	NPC477897
Intermediate Similarity	0.7869	NPC263384
Intermediate Similarity	0.7869	NPC472420
Intermediate Similarity	0.7869	NPC328740
Intermediate Similarity	0.7869	NPC471676
Intermediate Similarity	0.7869	NPC472422
Intermediate Similarity	0.7869	NPC244577
Intermediate Similarity	0.7865	NPC235575
Intermediate Similarity	0.7865	NPC256760
Intermediate Similarity	0.7861	NPC187379
Intermediate Similarity	0.7861	NPC153342
Intermediate Similarity	0.7853	NPC259905
Intermediate Similarity	0.7849	NPC54802
Intermediate Similarity	0.7849	NPC78263
Intermediate Similarity	0.7849	NPC133671
Intermediate Similarity	0.7849	NPC6985
Intermediate Similarity	0.7849	NPC135391
Intermediate Similarity	0.7849	NPC77672
Intermediate Similarity	0.7849	NPC197304
Intermediate Similarity	0.7842	NPC70441
Intermediate Similarity	0.7838	NPC304745
Intermediate Similarity	0.7838	NPC48579
Intermediate Similarity	0.7838	NPC207809
Intermediate Similarity	0.7838	NPC259710
Intermediate Similarity	0.7838	NPC111341
Intermediate Similarity	0.7838	NPC92395
Intermediate Similarity	0.7838	NPC217706
Intermediate Similarity	0.7838	NPC87404
Intermediate Similarity	0.7838	NPC304207
Intermediate Similarity	0.7831	NPC311850
Intermediate Similarity	0.7831	NPC88023
Intermediate Similarity	0.7831	NPC243930
Intermediate Similarity	0.7831	NPC19709
Intermediate Similarity	0.7831	NPC471286
Intermediate Similarity	0.7831	NPC168822
Intermediate Similarity	0.7831	NPC473644
Intermediate Similarity	0.7831	NPC309025
Intermediate Similarity	0.7831	NPC121703
Intermediate Similarity	0.7826	NPC475790
Intermediate Similarity	0.7824	NPC314025
Intermediate Similarity	0.7824	NPC213052
Intermediate Similarity	0.7824	NPC327005
Intermediate Similarity	0.7824	NPC25724
Intermediate Similarity	0.7819	NPC477629
Intermediate Similarity	0.7819	NPC246943
Intermediate Similarity	0.7819	NPC116458
Intermediate Similarity	0.7819	NPC159579
Intermediate Similarity	0.7819	NPC181465
Intermediate Similarity	0.7819	NPC139320
Intermediate Similarity	0.7819	NPC215710
Intermediate Similarity	0.7819	NPC472994
Intermediate Similarity	0.7819	NPC210961
Intermediate Similarity	0.7819	NPC259957
Intermediate Similarity	0.7819	NPC249281
Intermediate Similarity	0.7819	NPC276377
Intermediate Similarity	0.7819	NPC85707
Intermediate Similarity	0.7819	NPC477628
Intermediate Similarity	0.7819	NPC163242
Intermediate Similarity	0.7819	NPC265885
Intermediate Similarity	0.7819	NPC253788
Intermediate Similarity	0.7819	NPC476215
Intermediate Similarity	0.7819	NPC173582
Intermediate Similarity	0.7819	NPC473438
Intermediate Similarity	0.7819	NPC195685
Intermediate Similarity	0.7819	NPC48093
Intermediate Similarity	0.7819	NPC216496
Intermediate Similarity	0.7819	NPC270675
Intermediate Similarity	0.7819	NPC224530
Intermediate Similarity	0.7819	NPC129217
Intermediate Similarity	0.7814	NPC177308
Intermediate Similarity	0.7814	NPC124478
Intermediate Similarity	0.7814	NPC191154
Intermediate Similarity	0.7814	NPC38775
Intermediate Similarity	0.7812	NPC231194
Intermediate Similarity	0.7812	NPC218488
Intermediate Similarity	0.7812	NPC51326
Intermediate Similarity	0.7812	NPC105511
Intermediate Similarity	0.781	NPC478048
Intermediate Similarity	0.7801	NPC477502
Intermediate Similarity	0.7796	NPC10754
Intermediate Similarity	0.7796	NPC215917
Intermediate Similarity	0.7796	NPC20530
Intermediate Similarity	0.7789	NPC287889
Intermediate Similarity	0.7789	NPC475979

Drug Structure

NPD7584 OpenBabel08211712022D 50 53 0 0 1 0 0 0 0 0999 V2000 -8.6603 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 8.0000 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 1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.5000 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 -9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 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 -9.5263 3.5000 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 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 7.5000 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 -8.6603 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 -9.5263 4.5000 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 -6.0622 1.5000 0.0000 C 0 0 0 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 -0.8660 1.5000 0.0000 C 0 0 2 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 -0.0000 2.0000 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 -6.9282 3.0000 0.0000 C 0 0 0 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 5.0000 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 -1.7321 2.0000 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 -6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -1.7321 -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 -0.0000 3.0000 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 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 4.5000 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 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 34 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 21 33 1 0 0 0 0 22 35 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 36 1 6 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 6 0 0 0 26 31 1 0 0 0 0 26 40 1 1 0 0 0 27 33 1 0 0 0 0 27 37 2 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 29 41 1 1 0 0 0 29 44 1 0 0 0 0 30 32 2 0 0 0 0 30 39 1 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 32 45 1 0 0 0 0 33 46 1 0 0 0 0 34 47 1 0 0 0 0 36 48 1 0 0 0 0 38 49 1 0 0 0 0 39 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001500; DAP001002
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9346
ChEBI
CAS Number

Drug Properties

Molecular Weight	612.23
ALogP	1.1444
MLogP	3.44
XLogP	5.068
HDA	10
HBD	6
Rotatable Bonds	20
TPSA	197.09
RO5 Violation	2