NPASS Natural Product

Natural Product: NPC71821

Natural Product ID:	NPC71821
Common Name:	6Alpha,7Beta-Diacetoxyvouacapane
IUPAC Name:	[(4aS,5R,6R,6aS,7R,11aS,11bR)-5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
Synonyms:	6Alpha,7Beta-Diacetoxyvouacapane
Molecular Formula:	C24H34O5
Standard InCHIKey:	ZRIFHZYKUAYXCS-PPKADXTISA-N
Standard InCHI:	InChI=1S/C24H34O5/c1-13-16-8-11-27-18(16)12-17-19(13)20(28-14(2)25)21(29-15(3)26)22-23(4,5)9-7-10-24(17,22)6/h8,11,13,17,19-22H,7,9-10,12H2,1-6H3/t13-,17-,19-,20+,21-,22-,24+/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](OC(=O)C)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO28335	Bowdichia nitida	Species	Fabaceae	Eukaryota				PMID[18524584]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.39	ug/ml	17698630

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC71821 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	1124
0.2-0.3	1821
0.3-0.4	3600
0.4-0.5	7048
0.5-0.6	6092
0.6-0.7	6225
0.7-0.8	4303
0.8-0.85	289
0.85-0.9	103
0.9-0.95	25
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9653	High Similarity	NPC294511
0.9653	High Similarity	NPC121615
0.9514	High Similarity	NPC228842
0.9392	High Similarity	NPC7059
0.9392	High Similarity	NPC88007
0.9392	High Similarity	NPC195954
0.9392	High Similarity	NPC194499
0.9379	High Similarity	NPC212257
0.9267	High Similarity	NPC8389
0.9205	High Similarity	NPC68848
0.9205	High Similarity	NPC471003
0.9205	High Similarity	NPC79571
0.9143	High Similarity	NPC307401
0.9139	High Similarity	NPC287559
0.9091	High Similarity	NPC263337
0.9079	High Similarity	NPC188649
0.9079	High Similarity	NPC18986
0.9067	High Similarity	NPC41880
0.9048	High Similarity	NPC471001
0.9026	High Similarity	NPC277618
0.902	High Similarity	NPC283209
0.902	High Similarity	NPC288602
0.902	High Similarity	NPC475039
0.902	High Similarity	NPC88841
0.902	High Similarity	NPC285567
0.902	High Similarity	NPC14499
0.902	High Similarity	NPC476035
0.9014	High Similarity	NPC202260
0.8993	High Similarity	NPC293253
0.8961	High Similarity	NPC61967
0.8961	High Similarity	NPC126984
0.8961	High Similarity	NPC27541
0.8961	High Similarity	NPC62692
0.8947	High Similarity	NPC474611
0.894	High Similarity	NPC104736
0.8912	High Similarity	NPC216755
0.8912	High Similarity	NPC255414
0.891	High Similarity	NPC296558
0.8903	High Similarity	NPC121995
0.8882	High Similarity	NPC304692
0.8867	High Similarity	NPC246164
0.8846	High Similarity	NPC270312
0.8844	High Similarity	NPC62799
0.8844	High Similarity	NPC470999
0.8844	High Similarity	NPC233763
0.8839	High Similarity	NPC56358
0.8828	High Similarity	NPC121158
0.8824	High Similarity	NPC84349
0.8819	High Similarity	NPC56197
0.8792	High Similarity	NPC125182
0.8792	High Similarity	NPC69647
0.8784	High Similarity	NPC471174
0.8776	High Similarity	NPC34056
0.8758	High Similarity	NPC81405
0.875	High Similarity	NPC155939
0.875	High Similarity	NPC25351
0.875	High Similarity	NPC296807
0.875	High Similarity	NPC141538
0.8742	High Similarity	NPC476201
0.8742	High Similarity	NPC471002
0.8741	High Similarity	NPC310043
0.8734	High Similarity	NPC118086
0.8734	High Similarity	NPC302392
0.8734	High Similarity	NPC88593
0.8726	High Similarity	NPC473766
0.8726	High Similarity	NPC473753
0.8726	High Similarity	NPC41689
0.8725	High Similarity	NPC19747
0.8718	High Similarity	NPC276735
0.8701	High Similarity	NPC140952
0.8693	High Similarity	NPC107646
0.869	High Similarity	NPC148374
0.8684	High Similarity	NPC10429
0.8679	High Similarity	NPC475237
0.8679	High Similarity	NPC475641
0.8675	High Similarity	NPC291150
0.8675	High Similarity	NPC116717
0.8675	High Similarity	NPC471000
0.8675	High Similarity	NPC18135
0.8671	High Similarity	NPC214572
0.8671	High Similarity	NPC291742
0.8667	High Similarity	NPC234494
0.8667	High Similarity	NPC211625
0.8662	High Similarity	NPC308156
0.8662	High Similarity	NPC475779
0.8649	High Similarity	NPC56731
0.8645	High Similarity	NPC472299
0.8636	High Similarity	NPC469847
0.8636	High Similarity	NPC167142
0.8627	High Similarity	NPC92979
0.8627	High Similarity	NPC476262
0.8618	High Similarity	NPC472672
0.8618	High Similarity	NPC322546
0.8618	High Similarity	NPC182427
0.8618	High Similarity	NPC308205
0.8618	High Similarity	NPC29695
0.8609	High Similarity	NPC469335
0.8609	High Similarity	NPC159927
0.8609	High Similarity	NPC477404
0.8609	High Similarity	NPC474305
0.8609	High Similarity	NPC196864
0.8609	High Similarity	NPC5180
0.8608	High Similarity	NPC310572
0.8581	High Similarity	NPC251865
0.8581	High Similarity	NPC84479
0.8581	High Similarity	NPC199044
0.8581	High Similarity	NPC123153
0.8581	High Similarity	NPC473368
0.8581	High Similarity	NPC238843
0.8571	High Similarity	NPC198904
0.8571	High Similarity	NPC209364
0.8571	High Similarity	NPC59502
0.8562	High Similarity	NPC34421
0.8562	High Similarity	NPC253201
0.8562	High Similarity	NPC67003
0.8562	High Similarity	NPC98206
0.8562	High Similarity	NPC237259
0.8562	High Similarity	NPC302054
0.8553	High Similarity	NPC255787
0.8543	High Similarity	NPC474306
0.8543	High Similarity	NPC95526
0.8543	High Similarity	NPC475848
0.8535	High Similarity	NPC476197
0.8526	High Similarity	NPC475381
0.8523	High Similarity	NPC5676
0.8523	High Similarity	NPC290038
0.8516	High Similarity	NPC286722
0.8516	High Similarity	NPC246841
0.8516	High Similarity	NPC1408
0.8516	High Similarity	NPC472283
0.8514	High Similarity	NPC205071
0.8497	Intermediate Similarity	NPC33938
0.8497	Intermediate Similarity	NPC268905
0.8487	Intermediate Similarity	NPC156189
0.8487	Intermediate Similarity	NPC476122
0.8487	Intermediate Similarity	NPC196846
0.8487	Intermediate Similarity	NPC470997
0.8483	Intermediate Similarity	NPC170604
0.8483	Intermediate Similarity	NPC215109
0.8477	Intermediate Similarity	NPC93666
0.8477	Intermediate Similarity	NPC471007
0.8471	Intermediate Similarity	NPC82851
0.8471	Intermediate Similarity	NPC470792
0.8471	Intermediate Similarity	NPC472771
0.8471	Intermediate Similarity	NPC470939
0.8467	Intermediate Similarity	NPC471292
0.8462	Intermediate Similarity	NPC475295
0.8462	Intermediate Similarity	NPC473473
0.8462	Intermediate Similarity	NPC307383
0.8452	Intermediate Similarity	NPC126723
0.8447	Intermediate Similarity	NPC294512
0.8442	Intermediate Similarity	NPC178932
0.8442	Intermediate Similarity	NPC30222
0.8442	Intermediate Similarity	NPC114880
0.8431	Intermediate Similarity	NPC272590
0.8425	Intermediate Similarity	NPC476943
0.8421	Intermediate Similarity	NPC470790
0.8421	Intermediate Similarity	NPC472654
0.8421	Intermediate Similarity	NPC470791
0.8418	Intermediate Similarity	NPC469846
0.8418	Intermediate Similarity	NPC472773
0.8418	Intermediate Similarity	NPC469338
0.8418	Intermediate Similarity	NPC292389
0.8417	Intermediate Similarity	NPC179354
0.8417	Intermediate Similarity	NPC230979
0.8415	Intermediate Similarity	NPC11062
0.8414	Intermediate Similarity	NPC46896
0.8411	Intermediate Similarity	NPC286038
0.8411	Intermediate Similarity	NPC470941
0.8411	Intermediate Similarity	NPC221809
0.8408	Intermediate Similarity	NPC335761
0.8408	Intermediate Similarity	NPC472653
0.8397	Intermediate Similarity	NPC214495
0.8397	Intermediate Similarity	NPC475066
0.8397	Intermediate Similarity	NPC470119
0.8397	Intermediate Similarity	NPC472777
0.8397	Intermediate Similarity	NPC472778
0.8397	Intermediate Similarity	NPC299038
0.8397	Intermediate Similarity	NPC470118
0.8397	Intermediate Similarity	NPC197137
0.8397	Intermediate Similarity	NPC472776
0.8389	Intermediate Similarity	NPC243577
0.8387	Intermediate Similarity	NPC469336
0.8387	Intermediate Similarity	NPC75310
0.8387	Intermediate Similarity	NPC264943
0.8387	Intermediate Similarity	NPC469850
0.8387	Intermediate Similarity	NPC35000
0.8377	Intermediate Similarity	NPC48671
0.8377	Intermediate Similarity	NPC469503
0.8377	Intermediate Similarity	NPC470996
0.8366	Intermediate Similarity	NPC472298
0.8365	Intermediate Similarity	NPC472664
0.8365	Intermediate Similarity	NPC261184
0.8365	Intermediate Similarity	NPC470940
0.8365	Intermediate Similarity	NPC469849
0.8365	Intermediate Similarity	NPC276551
0.8357	Intermediate Similarity	NPC74612
0.8355	Intermediate Similarity	NPC66991
0.8354	Intermediate Similarity	NPC200782
0.8354	Intermediate Similarity	NPC471167

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC71821 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	263
0.1-0.2	906
0.2-0.3	1388
0.3-0.4	2383
0.4-0.5	2214
0.5-0.6	1347
0.6-0.7	517
0.7-0.8	136
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8263	Intermediate Similarity	NPD8434	Phase 2
0.82	Intermediate Similarity	NPD4628	Phase 3
0.8072	Intermediate Similarity	NPD6764	Approved
0.8072	Intermediate Similarity	NPD6765	Approved
0.8063	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.8038	Intermediate Similarity	NPD5760	Phase 2
0.8038	Intermediate Similarity	NPD5761	Phase 2
0.7895	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD6784	Approved
0.7882	Intermediate Similarity	NPD6785	Approved
0.7821	Intermediate Similarity	NPD6273	Approved
0.7785	Intermediate Similarity	NPD7458	Discontinued
0.777	Intermediate Similarity	NPD8032	Phase 2
0.7763	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD8127	Discontinued
0.7736	Intermediate Similarity	NPD6599	Discontinued
0.773	Intermediate Similarity	NPD919	Approved
0.7702	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD7819	Suspended
0.7683	Intermediate Similarity	NPD5494	Approved
0.7658	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD920	Approved
0.7647	Intermediate Similarity	NPD1471	Phase 3
0.7643	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD2796	Approved
0.7574	Intermediate Similarity	NPD5844	Phase 1
0.7561	Intermediate Similarity	NPD7075	Discontinued
0.7552	Intermediate Similarity	NPD17	Approved
0.7532	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD3972	Approved
0.7516	Intermediate Similarity	NPD3748	Approved
0.7515	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6799	Approved
0.7468	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD3226	Approved
0.7442	Intermediate Similarity	NPD6559	Discontinued
0.7439	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD1243	Approved
0.7434	Intermediate Similarity	NPD6355	Discontinued
0.7423	Intermediate Similarity	NPD6801	Discontinued
0.7403	Intermediate Similarity	NPD2799	Discontinued
0.7397	Intermediate Similarity	NPD1608	Approved
0.7394	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD4110	Phase 3
0.7389	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7003	Approved
0.7389	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7363	Intermediate Similarity	NPD4107	Approved
0.7362	Intermediate Similarity	NPD7411	Suspended
0.7353	Intermediate Similarity	NPD7473	Discontinued
0.7349	Intermediate Similarity	NPD3749	Approved
0.7346	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD3887	Approved
0.7333	Intermediate Similarity	NPD3817	Phase 2
0.7333	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6832	Phase 2
0.7321	Intermediate Similarity	NPD1247	Approved
0.7308	Intermediate Similarity	NPD2346	Discontinued
0.7296	Intermediate Similarity	NPD7236	Approved
0.7285	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD8166	Discontinued
0.7278	Intermediate Similarity	NPD3750	Approved
0.7273	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD4140	Approved
0.7248	Intermediate Similarity	NPD3267	Approved
0.7248	Intermediate Similarity	NPD3266	Approved
0.7244	Intermediate Similarity	NPD6099	Approved
0.7244	Intermediate Similarity	NPD2438	Suspended
0.7244	Intermediate Similarity	NPD6100	Approved
0.7237	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3764	Approved
0.7237	Intermediate Similarity	NPD6798	Discontinued
0.7235	Intermediate Similarity	NPD3926	Phase 2
0.723	Intermediate Similarity	NPD5327	Phase 3
0.7228	Intermediate Similarity	NPD4482	Phase 3
0.7219	Intermediate Similarity	NPD7199	Phase 2
0.7212	Intermediate Similarity	NPD1934	Approved
0.7212	Intermediate Similarity	NPD37	Approved
0.7211	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2344	Approved
0.7197	Intermediate Similarity	NPD5762	Approved
0.7197	Intermediate Similarity	NPD5763	Approved
0.7192	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD4966	Approved
0.7186	Intermediate Similarity	NPD4967	Phase 2
0.7186	Intermediate Similarity	NPD3882	Suspended
0.7186	Intermediate Similarity	NPD7768	Phase 2
0.7186	Intermediate Similarity	NPD4965	Approved
0.7181	Intermediate Similarity	NPD1876	Approved
0.7176	Intermediate Similarity	NPD6232	Discontinued
0.7171	Intermediate Similarity	NPD7095	Approved
0.716	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD8312	Approved
0.7159	Intermediate Similarity	NPD8313	Approved
0.7152	Intermediate Similarity	NPD6385	Approved
0.7152	Intermediate Similarity	NPD6386	Approved
0.7152	Intermediate Similarity	NPD1549	Phase 2
0.715	Intermediate Similarity	NPD8404	Phase 2
0.7143	Intermediate Similarity	NPD4307	Phase 2
0.7143	Intermediate Similarity	NPD2979	Phase 3
0.7135	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD1551	Phase 2
0.7133	Intermediate Similarity	NPD1049	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD3268	Approved
0.7124	Intermediate Similarity	NPD2313	Discontinued
0.7123	Intermediate Similarity	NPD5585	Approved
0.7117	Intermediate Similarity	NPD5403	Approved
0.711	Intermediate Similarity	NPD7177	Discontinued
0.711	Intermediate Similarity	NPD3818	Discontinued
0.7101	Intermediate Similarity	NPD6234	Discontinued
0.7099	Intermediate Similarity	NPD2533	Approved
0.7099	Intermediate Similarity	NPD2532	Approved
0.7099	Intermediate Similarity	NPD5401	Approved
0.7099	Intermediate Similarity	NPD2534	Approved
0.7099	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1933	Approved
0.7095	Intermediate Similarity	NPD1281	Approved
0.7093	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD4380	Phase 2
0.7089	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2353	Approved
0.7086	Intermediate Similarity	NPD2798	Approved
0.7076	Intermediate Similarity	NPD6808	Phase 2
0.7076	Intermediate Similarity	NPD7229	Phase 3
0.7075	Intermediate Similarity	NPD1778	Approved
0.7073	Intermediate Similarity	NPD7239	Suspended
0.707	Intermediate Similarity	NPD7033	Discontinued
0.7063	Intermediate Similarity	NPD1241	Discontinued
0.7056	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6873	Phase 2
0.7044	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD5402	Approved
0.702	Intermediate Similarity	NPD2797	Approved
0.7019	Intermediate Similarity	NPD2309	Approved
0.7018	Intermediate Similarity	NPD6959	Discontinued
0.7011	Intermediate Similarity	NPD7799	Discontinued
0.7007	Intermediate Similarity	NPD5691	Approved
0.7006	Intermediate Similarity	NPD7097	Phase 1
0.6994	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6166	Phase 2
0.6994	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7028	Phase 2
0.6987	Remote Similarity	NPD5735	Approved
0.6987	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6002	Phase 3
0.6981	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6004	Phase 3
0.6981	Remote Similarity	NPD6005	Phase 3
0.6978	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD6663	Approved
0.6968	Remote Similarity	NPD6233	Phase 2
0.6968	Remote Similarity	NPD7497	Discontinued
0.6966	Remote Similarity	NPD2971	Approved
0.6966	Remote Similarity	NPD2968	Approved
0.6964	Remote Similarity	NPD8455	Phase 2
0.6964	Remote Similarity	NPD2801	Approved
0.6962	Remote Similarity	NPD1510	Phase 2
0.6962	Remote Similarity	NPD4308	Phase 3
0.6954	Remote Similarity	NPD1283	Approved
0.6946	Remote Similarity	NPD6677	Suspended
0.6939	Remote Similarity	NPD9545	Approved
0.6937	Remote Similarity	NPD2897	Discontinued
0.6932	Remote Similarity	NPD7074	Phase 3
0.6928	Remote Similarity	NPD5736	Approved
0.6923	Remote Similarity	NPD4060	Phase 1
0.6923	Remote Similarity	NPD5353	Approved
0.6918	Remote Similarity	NPD2531	Phase 2
0.6918	Remote Similarity	NPD2935	Discontinued
0.6915	Remote Similarity	NPD3057	Approved
0.6914	Remote Similarity	NPD7228	Approved
0.6914	Remote Similarity	NPD2354	Approved
0.6905	Remote Similarity	NPD6280	Approved
0.6905	Remote Similarity	NPD6279	Approved
0.6897	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD2800	Approved
0.6892	Remote Similarity	NPD1651	Approved
0.6887	Remote Similarity	NPD4359	Approved
0.6875	Remote Similarity	NPD7054	Approved
0.6875	Remote Similarity	NPD5535	Approved
0.6875	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD1465	Phase 2
0.6854	Remote Similarity	NPD7685	Pre-registration
0.6851	Remote Similarity	NPD8150	Discontinued
0.6842	Remote Similarity	NPD8651	Approved
0.6839	Remote Similarity	NPD5242	Approved
0.6836	Remote Similarity	NPD7472	Approved
0.6835	Remote Similarity	NPD1607	Approved
0.6832	Remote Similarity	NPD4534	Discontinued
0.6829	Remote Similarity	NPD1511	Approved
0.6825	Remote Similarity	NPD2972	Approved

Structure

NPC71821 OpenBabel07101718322D 29 32 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 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 -2.5981 1.5000 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 0.8660 0.5000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 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 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 1 1 1 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 14 28 1 0 0 0 0 15 26 2 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 24 1 6 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24863610
ChEMBL	CHEMBL514599
ZINC

Physicochemical Properties

Molecular Weight:	402.24
ALogP:	0.3304
MLogP:	3.55
XLogP:	6.224
# Rotatable Bonds:	10
Polar Surface Area:	65.74
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	29

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