NPASS drugs

Drug Information

Drug ID:	NPD4789
Drug Name:	Hydroxydione
Molecular Formula:	C21H32O3
Canonical SMILES:	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
Standard InCHI:	InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
Standard InCHIKey:	USPYDUPOCUYHQL-VEVMSBRDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD4789

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	154
0.1-0.2	1759
0.2-0.3	9179
0.3-0.4	8969
0.4-0.5	4329
0.5-0.6	3897
0.6-0.7	2046
0.7-0.8	435
0.8-0.85	69
0.85-0.9	45
0.9-0.95	7
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	0.9559	NPC254340
High Similarity	0.9265	NPC156277
High Similarity	0.9265	NPC151018
High Similarity	0.9265	NPC320549
High Similarity	0.9265	NPC58057
High Similarity	0.913	NPC310766
High Similarity	0.913	NPC232112
High Similarity	0.9	NPC472854
High Similarity	0.8986	NPC473267
High Similarity	0.8971	NPC6120
High Similarity	0.8971	NPC476734
High Similarity	0.8971	NPC213178
High Similarity	0.8971	NPC327728
High Similarity	0.8971	NPC131892
High Similarity	0.8971	NPC469941
High Similarity	0.8971	NPC324607
High Similarity	0.8971	NPC319671
High Similarity	0.8971	NPC321732
High Similarity	0.8971	NPC252032
High Similarity	0.8873	NPC174964
High Similarity	0.8873	NPC195155
High Similarity	0.8873	NPC125767
High Similarity	0.8873	NPC273366
High Similarity	0.8873	NPC21220
High Similarity	0.8873	NPC97534
High Similarity	0.8841	NPC477929
High Similarity	0.8841	NPC476731
High Similarity	0.8824	NPC473225
High Similarity	0.875	NPC5767
High Similarity	0.875	NPC472486
High Similarity	0.875	NPC472487
High Similarity	0.875	NPC475742
High Similarity	0.8732	NPC167702
High Similarity	0.8732	NPC280026
High Similarity	0.8714	NPC89310
High Similarity	0.863	NPC475031
High Similarity	0.863	NPC23884
High Similarity	0.863	NPC221420
High Similarity	0.863	NPC264602
High Similarity	0.8611	NPC472311
High Similarity	0.8611	NPC24014
High Similarity	0.8611	NPC27349
High Similarity	0.8611	NPC212733
High Similarity	0.8571	NPC108131
High Similarity	0.8571	NPC477850
High Similarity	0.8553	NPC328007
High Similarity	0.8551	NPC180777
High Similarity	0.8551	NPC474954
High Similarity	0.8551	NPC260319
High Similarity	0.8551	NPC2568
High Similarity	0.8551	NPC103647
High Similarity	0.8529	NPC42060
High Similarity	0.8514	NPC185465
Intermediate Similarity	0.8493	NPC4209
Intermediate Similarity	0.8472	NPC130011
Intermediate Similarity	0.8472	NPC133922
Intermediate Similarity	0.8472	NPC477930
Intermediate Similarity	0.8451	NPC469940
Intermediate Similarity	0.8442	NPC327451
Intermediate Similarity	0.8429	NPC474962
Intermediate Similarity	0.8429	NPC64466
Intermediate Similarity	0.84	NPC320144
Intermediate Similarity	0.84	NPC52951
Intermediate Similarity	0.84	NPC201459
Intermediate Similarity	0.8378	NPC143133
Intermediate Similarity	0.8378	NPC298168
Intermediate Similarity	0.8378	NPC180199
Intermediate Similarity	0.8378	NPC207010
Intermediate Similarity	0.8378	NPC477919
Intermediate Similarity	0.8378	NPC317913
Intermediate Similarity	0.8378	NPC477918
Intermediate Similarity	0.8356	NPC159789
Intermediate Similarity	0.8356	NPC267753
Intermediate Similarity	0.8333	NPC474233
Intermediate Similarity	0.8333	NPC474996
Intermediate Similarity	0.8308	NPC476735
Intermediate Similarity	0.8289	NPC470609
Intermediate Similarity	0.8267	NPC324700
Intermediate Similarity	0.8267	NPC34046
Intermediate Similarity	0.8267	NPC476732
Intermediate Similarity	0.8267	NPC199965
Intermediate Similarity	0.8267	NPC224802
Intermediate Similarity	0.8267	NPC80089
Intermediate Similarity	0.8267	NPC171426
Intermediate Similarity	0.8261	NPC268736
Intermediate Similarity	0.8261	NPC477931
Intermediate Similarity	0.8243	NPC477932
Intermediate Similarity	0.8243	NPC477933
Intermediate Similarity	0.8194	NPC290058
Intermediate Similarity	0.8182	NPC474484
Intermediate Similarity	0.8182	NPC469745
Intermediate Similarity	0.8182	NPC103754
Intermediate Similarity	0.8169	NPC196197
Intermediate Similarity	0.8158	NPC31302
Intermediate Similarity	0.8158	NPC201276
Intermediate Similarity	0.8158	NPC245029
Intermediate Similarity	0.8158	NPC80891
Intermediate Similarity	0.8143	NPC130459
Intermediate Similarity	0.8143	NPC478180
Intermediate Similarity	0.8143	NPC474221
Intermediate Similarity	0.8133	NPC106078
Intermediate Similarity	0.8125	NPC92139
Intermediate Similarity	0.8125	NPC476727
Intermediate Similarity	0.8125	NPC476726
Intermediate Similarity	0.8108	NPC477934
Intermediate Similarity	0.8088	NPC114891
Intermediate Similarity	0.8082	NPC474123
Intermediate Similarity	0.8082	NPC81759
Intermediate Similarity	0.8082	NPC68426
Intermediate Similarity	0.8082	NPC282905
Intermediate Similarity	0.8082	NPC477229
Intermediate Similarity	0.8077	NPC477858
Intermediate Similarity	0.8077	NPC30583
Intermediate Similarity	0.8077	NPC289486
Intermediate Similarity	0.8077	NPC145143
Intermediate Similarity	0.8077	NPC61107
Intermediate Similarity	0.8077	NPC317066
Intermediate Similarity	0.8052	NPC472853
Intermediate Similarity	0.8026	NPC26029
Intermediate Similarity	0.8026	NPC329117
Intermediate Similarity	0.8	NPC151464
Intermediate Similarity	0.8	NPC143597
Intermediate Similarity	0.7975	NPC175410
Intermediate Similarity	0.7975	NPC217559
Intermediate Similarity	0.7975	NPC472743
Intermediate Similarity	0.7975	NPC472744
Intermediate Similarity	0.7975	NPC475726
Intermediate Similarity	0.7975	NPC268578
Intermediate Similarity	0.7975	NPC292458
Intermediate Similarity	0.7973	NPC168511
Intermediate Similarity	0.7973	NPC159325
Intermediate Similarity	0.7949	NPC58631
Intermediate Similarity	0.7949	NPC77311
Intermediate Similarity	0.7949	NPC12933
Intermediate Similarity	0.7945	NPC126642
Intermediate Similarity	0.7945	NPC472309
Intermediate Similarity	0.7941	NPC148174
Intermediate Similarity	0.7941	NPC71460
Intermediate Similarity	0.7941	NPC218585
Intermediate Similarity	0.7922	NPC472310
Intermediate Similarity	0.7901	NPC51014
Intermediate Similarity	0.7895	NPC474404
Intermediate Similarity	0.7895	NPC476811
Intermediate Similarity	0.7887	NPC472984
Intermediate Similarity	0.7875	NPC475745
Intermediate Similarity	0.7875	NPC474482
Intermediate Similarity	0.7875	NPC471044
Intermediate Similarity	0.7875	NPC50438
Intermediate Similarity	0.7875	NPC473336
Intermediate Similarity	0.7875	NPC237712
Intermediate Similarity	0.7867	NPC179858
Intermediate Similarity	0.7857	NPC190827
Intermediate Similarity	0.7857	NPC243469
Intermediate Similarity	0.7857	NPC475943
Intermediate Similarity	0.7848	NPC477935
Intermediate Similarity	0.7848	NPC268040
Intermediate Similarity	0.7848	NPC121121
Intermediate Similarity	0.7846	NPC184819
Intermediate Similarity	0.7831	NPC122116
Intermediate Similarity	0.7821	NPC477851
Intermediate Similarity	0.7821	NPC261616
Intermediate Similarity	0.7821	NPC164999
Intermediate Similarity	0.7778	NPC469724
Intermediate Similarity	0.7778	NPC478228
Intermediate Similarity	0.7778	NPC76518
Intermediate Similarity	0.7778	NPC31187
Intermediate Similarity	0.7778	NPC201655
Intermediate Similarity	0.7778	NPC292553
Intermediate Similarity	0.7778	NPC281203
Intermediate Similarity	0.7778	NPC100917
Intermediate Similarity	0.7763	NPC108840
Intermediate Similarity	0.775	NPC245866
Intermediate Similarity	0.7746	NPC142712
Intermediate Similarity	0.7738	NPC476296
Intermediate Similarity	0.7738	NPC46758
Intermediate Similarity	0.7714	NPC118937
Intermediate Similarity	0.7714	NPC167995
Intermediate Similarity	0.7714	NPC159654
Intermediate Similarity	0.7714	NPC281540
Intermediate Similarity	0.7714	NPC128608
Intermediate Similarity	0.7714	NPC69149
Intermediate Similarity	0.7703	NPC197701
Intermediate Similarity	0.7692	NPC288296
Intermediate Similarity	0.7692	NPC192744
Intermediate Similarity	0.7692	NPC53245
Intermediate Similarity	0.7692	NPC215843
Intermediate Similarity	0.7683	NPC474448
Intermediate Similarity	0.7683	NPC472745
Intermediate Similarity	0.7683	NPC472738
Intermediate Similarity	0.7683	NPC80700
Intermediate Similarity	0.7683	NPC70661
Intermediate Similarity	0.7671	NPC475952
Intermediate Similarity	0.7662	NPC472746
Intermediate Similarity	0.7662	NPC149249
Intermediate Similarity	0.7662	NPC66105
Intermediate Similarity	0.7654	NPC59453
Intermediate Similarity	0.7654	NPC214043
Intermediate Similarity	0.7654	NPC221758
Intermediate Similarity	0.7654	NPC105895
Intermediate Similarity	0.7654	NPC319909

Drug Structure

NPD4789 OpenBabel08211705272D 25 28 0 0 1 0 0 0 0 0999 V2000 2.5235 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -2.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 -2.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 -2.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -2.4267 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2051 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 -1.4560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6825 -0.9701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8413 0.4854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8418 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.4555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2819 2.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -2.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 2.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 3.0054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 1 0 0 0 14 23 2 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 6 0 0 0 17 20 1 6 0 0 0 18 19 1 0 0 0 0 18 21 1 6 0 0 0 19 24 2 0 0 0 0 20 1 1 6 0 0 0 21 2 1 6 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08956
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	86384
CAS Number	303-01-5

Drug Properties

Molecular Weight	332.24
ALogP	0.0016
MLogP	3.44
XLogP	4.652
HDA	3
HBD	1
Rotatable Bonds	5
TPSA	54.37
RO5 Violation	0