NPASS drugs

Drug Information

Drug ID:	NPD4057
Drug Name:
Molecular Formula:	C20H24O10
Canonical SMILES:	O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)CC(C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C
Standard InCHI:	InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10+,11+,15+,17?,18?,19-,20-/m1/s1
Standard InCHIKey:	SQOJOAFXDQDRGF-GEBJGAAZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4057

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	350
0.1-0.2	2968
0.2-0.3	7908
0.3-0.4	9773
0.4-0.5	5163
0.5-0.6	3901
0.6-0.7	745
0.7-0.8	53
0.8-0.85	7
0.85-0.9	10
0.9-0.95	2
0.95-1	10

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	NPC132304
High Similarity	1.0	NPC88890
High Similarity	1.0	NPC177518
High Similarity	1.0	NPC114365
High Similarity	1.0	NPC18433
High Similarity	1.0	NPC169089
High Similarity	1.0	NPC18044
High Similarity	1.0	NPC154962
High Similarity	1.0	NPC123070
High Similarity	0.9792	NPC292803
High Similarity	0.9175	NPC278028
High Similarity	0.9175	NPC328180
High Similarity	0.8762	NPC182185
High Similarity	0.875	NPC220773
High Similarity	0.875	NPC278693
High Similarity	0.8738	NPC168890
High Similarity	0.8667	NPC217041
High Similarity	0.8598	NPC98870
High Similarity	0.8571	NPC167044
High Similarity	0.8558	NPC41674
High Similarity	0.8558	NPC469441
High Similarity	0.8558	NPC228311
Intermediate Similarity	0.8476	NPC469788
Intermediate Similarity	0.8476	NPC176756
Intermediate Similarity	0.8476	NPC469787
Intermediate Similarity	0.8476	NPC290247
Intermediate Similarity	0.8396	NPC329876
Intermediate Similarity	0.8021	NPC157328
Intermediate Similarity	0.8	NPC162024
Intermediate Similarity	0.7981	NPC274695
Intermediate Similarity	0.785	NPC469350
Intermediate Similarity	0.7778	NPC473701
Intermediate Similarity	0.7778	NPC473526
Intermediate Similarity	0.7745	NPC474699
Intermediate Similarity	0.77	NPC31349
Intermediate Similarity	0.7692	NPC470191
Intermediate Similarity	0.7632	NPC470116
Intermediate Similarity	0.7632	NPC470115
Intermediate Similarity	0.7624	NPC470009
Intermediate Similarity	0.76	NPC470657
Intermediate Similarity	0.7565	NPC475490
Intermediate Similarity	0.7545	NPC166079
Intermediate Similarity	0.7477	NPC211087
Intermediate Similarity	0.7455	NPC100078
Intermediate Similarity	0.7431	NPC213528
Intermediate Similarity	0.7431	NPC244969
Intermediate Similarity	0.7414	NPC277583
Intermediate Similarity	0.7387	NPC306776
Intermediate Similarity	0.736	NPC224623
Intermediate Similarity	0.7353	NPC314364
Intermediate Similarity	0.735	NPC179429
Intermediate Similarity	0.7339	NPC469351
Intermediate Similarity	0.7333	NPC472237
Intermediate Similarity	0.7333	NPC472238
Intermediate Similarity	0.7328	NPC79193
Intermediate Similarity	0.7297	NPC88469
Intermediate Similarity	0.7258	NPC13071
Intermediate Similarity	0.7238	NPC474065
Intermediate Similarity	0.7217	NPC473062
Intermediate Similarity	0.72	NPC212340
Intermediate Similarity	0.7182	NPC478181
Intermediate Similarity	0.7177	NPC172823
Intermediate Similarity	0.7165	NPC475376
Intermediate Similarity	0.7165	NPC470117
Intermediate Similarity	0.7156	NPC253995
Intermediate Similarity	0.7131	NPC186339
Intermediate Similarity	0.7115	NPC33398
Intermediate Similarity	0.7109	NPC256618
Intermediate Similarity	0.7109	NPC219058
Intermediate Similarity	0.7097	NPC11732
Intermediate Similarity	0.7083	NPC125164
Intermediate Similarity	0.7073	NPC144625
Intermediate Similarity	0.7059	NPC473791
Intermediate Similarity	0.7041	NPC70996
Intermediate Similarity	0.7041	NPC83108
Intermediate Similarity	0.7041	NPC214030
Intermediate Similarity	0.7037	NPC215570
Intermediate Similarity	0.7027	NPC298266
Intermediate Similarity	0.7027	NPC259654
Intermediate Similarity	0.7027	NPC178853
Intermediate Similarity	0.7019	NPC51662
Intermediate Similarity	0.7018	NPC203974
Remote Similarity	0.6992	NPC1538
Remote Similarity	0.699	NPC478111
Remote Similarity	0.6983	NPC475463
Remote Similarity	0.6923	NPC469824
Remote Similarity	0.6911	NPC192309
Remote Similarity	0.6909	NPC470632
Remote Similarity	0.6909	NPC74466
Remote Similarity	0.6909	NPC58267
Remote Similarity	0.6909	NPC261372
Remote Similarity	0.6909	NPC263674
Remote Similarity	0.6903	NPC471253
Remote Similarity	0.6897	NPC236753
Remote Similarity	0.6897	NPC228190
Remote Similarity	0.6881	NPC21897
Remote Similarity	0.6875	NPC42206
Remote Similarity	0.6855	NPC42747
Remote Similarity	0.6847	NPC292775
Remote Similarity	0.6842	NPC470167
Remote Similarity	0.6838	NPC106760
Remote Similarity	0.6837	NPC228411
Remote Similarity	0.6825	NPC2757
Remote Similarity	0.6818	NPC116683
Remote Similarity	0.6818	NPC475785
Remote Similarity	0.6818	NPC193785
Remote Similarity	0.6818	NPC476728
Remote Similarity	0.6818	NPC475765
Remote Similarity	0.6814	NPC470172
Remote Similarity	0.681	NPC117604
Remote Similarity	0.681	NPC110701
Remote Similarity	0.6807	NPC97002
Remote Similarity	0.6807	NPC285086
Remote Similarity	0.68	NPC475616
Remote Similarity	0.6796	NPC474266
Remote Similarity	0.6789	NPC206878
Remote Similarity	0.6783	NPC215408
Remote Similarity	0.6783	NPC127235
Remote Similarity	0.6759	NPC469627
Remote Similarity	0.6757	NPC471241
Remote Similarity	0.6757	NPC472273
Remote Similarity	0.6754	NPC107385
Remote Similarity	0.6754	NPC329704
Remote Similarity	0.6754	NPC473406
Remote Similarity	0.6752	NPC227879
Remote Similarity	0.6752	NPC208333
Remote Similarity	0.6746	NPC273962
Remote Similarity	0.6741	NPC471171
Remote Similarity	0.6735	NPC477867
Remote Similarity	0.6731	NPC291310
Remote Similarity	0.6726	NPC471767
Remote Similarity	0.6726	NPC67296
Remote Similarity	0.6726	NPC216911
Remote Similarity	0.6724	NPC197813
Remote Similarity	0.6724	NPC80338
Remote Similarity	0.6724	NPC148270
Remote Similarity	0.6699	NPC475849
Remote Similarity	0.6698	NPC475773
Remote Similarity	0.6697	NPC475788
Remote Similarity	0.6697	NPC35164
Remote Similarity	0.6695	NPC193741
Remote Similarity	0.6695	NPC98633
Remote Similarity	0.6667	NPC471254
Remote Similarity	0.6667	NPC474297
Remote Similarity	0.6667	NPC65359
Remote Similarity	0.6667	NPC250594
Remote Similarity	0.6667	NPC49393
Remote Similarity	0.6667	NPC475319
Remote Similarity	0.6667	NPC145553
Remote Similarity	0.6667	NPC102619
Remote Similarity	0.6667	NPC224414
Remote Similarity	0.6667	NPC469826
Remote Similarity	0.6667	NPC179922
Remote Similarity	0.6667	NPC319570
Remote Similarity	0.6667	NPC472079
Remote Similarity	0.6667	NPC92890
Remote Similarity	0.6667	NPC202898
Remote Similarity	0.6642	NPC194854
Remote Similarity	0.6642	NPC48813
Remote Similarity	0.6639	NPC474750
Remote Similarity	0.6639	NPC472003
Remote Similarity	0.6638	NPC474101
Remote Similarity	0.6638	NPC170432
Remote Similarity	0.6638	NPC44004
Remote Similarity	0.6637	NPC476211
Remote Similarity	0.6637	NPC476320
Remote Similarity	0.6636	NPC217567
Remote Similarity	0.6636	NPC221993
Remote Similarity	0.6636	NPC76136
Remote Similarity	0.6636	NPC329713
Remote Similarity	0.6636	NPC470424
Remote Similarity	0.6633	NPC248427
Remote Similarity	0.6614	NPC104427
Remote Similarity	0.6612	NPC300051
Remote Similarity	0.661	NPC273002
Remote Similarity	0.661	NPC94086
Remote Similarity	0.661	NPC233433
Remote Similarity	0.661	NPC473817
Remote Similarity	0.661	NPC92297
Remote Similarity	0.661	NPC220836
Remote Similarity	0.6609	NPC37240
Remote Similarity	0.6609	NPC329834
Remote Similarity	0.6609	NPC473148
Remote Similarity	0.6607	NPC304445
Remote Similarity	0.6607	NPC471150
Remote Similarity	0.6607	NPC236580
Remote Similarity	0.6606	NPC475878
Remote Similarity	0.6606	NPC235051
Remote Similarity	0.6602	NPC216941
Remote Similarity	0.66	NPC279575
Remote Similarity	0.6594	NPC475462
Remote Similarity	0.6594	NPC16729
Remote Similarity	0.6585	NPC475401
Remote Similarity	0.6583	NPC477489
Remote Similarity	0.6583	NPC475851
Remote Similarity	0.6583	NPC475924
Remote Similarity	0.6579	NPC3488
Remote Similarity	0.6579	NPC304624
Remote Similarity	0.6579	NPC476230
Remote Similarity	0.6579	NPC474053

Drug Structure

NPD4057 OpenBabel08211704332D 33 38 0 0 1 0 0 0 0 0999 V2000 2.5719 0.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.0001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7600 -2.3970 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7900 -2.3964 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2800 -2.0822 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2333 -2.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0870 -1.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3539 -0.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.5506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6796 -2.6976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 -1.4711 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4914 -1.4762 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7885 -0.5682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7900 -0.5587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2696 -3.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -3.0075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9368 -1.7684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -0.0498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 0.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0545 -1.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.5499 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 2.1257 -3.5830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -3.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 0.2513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 6 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 1 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 1 0 0 0 10 22 1 0 0 0 0 11 19 1 1 0 0 0 11 28 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 24 2 0 0 0 0 13 29 1 0 0 0 0 14 20 1 0 0 0 0 14 25 2 0 0 0 0 14 27 1 0 0 0 0 15 17 1 1 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 1 0 0 0 19 26 1 0 0 0 0 20 18 1 1 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 26 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000690
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	17751009
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.14
ALogP	-1.3181
MLogP	2.56
XLogP	0.146
HDA	10
HBD	3
Rotatable Bonds	8
TPSA	148.82
RO5 Violation	0