NPASS Natural Product

Natural Product: NPC471832

Natural Product ID:	NPC471832
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H42O5
Standard InCHIKey:	ATAVRQQGCGUVPX-BNGPZVTRSA-N
Standard InCHI:	InChI=1S/C33H42O5/c1-21(2)12-11-13-23(5)16-17-25-20-33(19-18-22(3)4)29(35)26(32(25,6)7)27(34)28(30(33)36)38-31(37)24-14-9-8-10-15-24/h8-10,12,14-16,18,25-26,34H,11,13,17,19-20H2,1-7H3/b23-16+/t25-,26-,33-/m1/s1
Canonical SMILES:	CC(=CC[C@]12C[C@@H](C/C=C(/CCC=C(C)C)C)C([C@@H](C2=O)C(=C(C1=O)OC(=O)c1ccccc1)O)(C)C)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
NPO11471	Garcinia oblongifolia	Species	Clusiaceae	Eukaryota	Leaves	Bobai, Guangxi Province, China	2005-DEC	PMID[24679044]

Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	16100	nM	10579868
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	37800	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio CC50/IC50	=	2.4		PubChem BioAssay data set

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 NPC471832 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	208
0.1-0.2	992
0.2-0.3	1496
0.3-0.4	3521
0.4-0.5	7030
0.5-0.6	9021
0.6-0.7	7159
0.7-0.8	1396
0.8-0.85	64
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8819	High Similarity	NPC295664
0.8594	High Similarity	NPC328107
0.8492	Intermediate Similarity	NPC204784
0.8443	Intermediate Similarity	NPC218855
0.8425	Intermediate Similarity	NPC473243
0.8425	Intermediate Similarity	NPC476225
0.8394	Intermediate Similarity	NPC118366
0.8392	Intermediate Similarity	NPC101043
0.8392	Intermediate Similarity	NPC306799
0.837	Intermediate Similarity	NPC203486
0.8321	Intermediate Similarity	NPC476599
0.8321	Intermediate Similarity	NPC470765
0.8308	Intermediate Similarity	NPC318067
0.8306	Intermediate Similarity	NPC234637
0.8306	Intermediate Similarity	NPC130591
0.8258	Intermediate Similarity	NPC470753
0.8258	Intermediate Similarity	NPC169913
0.8258	Intermediate Similarity	NPC473220
0.8243	Intermediate Similarity	NPC471968
0.8235	Intermediate Similarity	NPC329913
0.8226	Intermediate Similarity	NPC471481
0.8209	Intermediate Similarity	NPC25736
0.8195	Intermediate Similarity	NPC51448
0.8195	Intermediate Similarity	NPC115797
0.8189	Intermediate Similarity	NPC61651
0.8182	Intermediate Similarity	NPC275576
0.8182	Intermediate Similarity	NPC294050
0.8182	Intermediate Similarity	NPC328997
0.8175	Intermediate Similarity	NPC260886
0.8169	Intermediate Similarity	NPC127857
0.816	Intermediate Similarity	NPC294458
0.814	Intermediate Similarity	NPC474223
0.814	Intermediate Similarity	NPC475827
0.814	Intermediate Similarity	NPC77000
0.814	Intermediate Similarity	NPC238861
0.8138	Intermediate Similarity	NPC51602
0.812	Intermediate Similarity	NPC51292
0.8102	Intermediate Similarity	NPC126516
0.8092	Intermediate Similarity	NPC474159
0.8092	Intermediate Similarity	NPC474254
0.8088	Intermediate Similarity	NPC472394
0.8085	Intermediate Similarity	NPC182869
0.8085	Intermediate Similarity	NPC472546
0.808	Intermediate Similarity	NPC477475
0.808	Intermediate Similarity	NPC477476
0.8069	Intermediate Similarity	NPC7095
0.8069	Intermediate Similarity	NPC112216
0.806	Intermediate Similarity	NPC316553
0.8047	Intermediate Similarity	NPC268930
0.8043	Intermediate Similarity	NPC212207
0.803	Intermediate Similarity	NPC472704
0.803	Intermediate Similarity	NPC85511
0.803	Intermediate Similarity	NPC325740
0.803	Intermediate Similarity	NPC51079
0.8028	Intermediate Similarity	NPC477468
0.8027	Intermediate Similarity	NPC219419
0.8016	Intermediate Similarity	NPC196075
0.8015	Intermediate Similarity	NPC269923
0.8015	Intermediate Similarity	NPC167323
0.8014	Intermediate Similarity	NPC471103
0.8	Intermediate Similarity	NPC60509
0.8	Intermediate Similarity	NPC250046
0.8	Intermediate Similarity	NPC81698
0.8	Intermediate Similarity	NPC232958
0.8	Intermediate Similarity	NPC474222
0.8	Intermediate Similarity	NPC475804
0.7986	Intermediate Similarity	NPC472372
0.7986	Intermediate Similarity	NPC475552
0.7986	Intermediate Similarity	NPC472374
0.7985	Intermediate Similarity	NPC48992
0.7985	Intermediate Similarity	NPC146239
0.7973	Intermediate Similarity	NPC473670
0.7973	Intermediate Similarity	NPC259144
0.7973	Intermediate Similarity	NPC114357
0.7973	Intermediate Similarity	NPC155329
0.7973	Intermediate Similarity	NPC282239
0.7973	Intermediate Similarity	NPC21410
0.7958	Intermediate Similarity	NPC183540
0.7955	Intermediate Similarity	NPC472703
0.7945	Intermediate Similarity	NPC161239
0.7945	Intermediate Similarity	NPC165260
0.7945	Intermediate Similarity	NPC198455
0.7939	Intermediate Similarity	NPC50872
0.7939	Intermediate Similarity	NPC144547
0.7937	Intermediate Similarity	NPC143768
0.7923	Intermediate Similarity	NPC202015
0.7919	Intermediate Similarity	NPC217091
0.7919	Intermediate Similarity	NPC106895
0.7917	Intermediate Similarity	NPC471107
0.7917	Intermediate Similarity	NPC471100
0.7914	Intermediate Similarity	NPC477896
0.7914	Intermediate Similarity	NPC23894
0.7914	Intermediate Similarity	NPC477893
0.791	Intermediate Similarity	NPC236405
0.7907	Intermediate Similarity	NPC323440
0.7907	Intermediate Similarity	NPC80605
0.7907	Intermediate Similarity	NPC94425
0.7907	Intermediate Similarity	NPC45794
0.7907	Intermediate Similarity	NPC222968
0.7905	Intermediate Similarity	NPC158333
0.7905	Intermediate Similarity	NPC248265
0.7905	Intermediate Similarity	NPC249471
0.7905	Intermediate Similarity	NPC242262
0.7905	Intermediate Similarity	NPC256142
0.7905	Intermediate Similarity	NPC11588
0.7905	Intermediate Similarity	NPC229545
0.7905	Intermediate Similarity	NPC473414
0.7905	Intermediate Similarity	NPC472030
0.7905	Intermediate Similarity	NPC77719
0.7905	Intermediate Similarity	NPC134685
0.7905	Intermediate Similarity	NPC257213
0.7905	Intermediate Similarity	NPC304876
0.7905	Intermediate Similarity	NPC1173
0.7905	Intermediate Similarity	NPC472022
0.7905	Intermediate Similarity	NPC472005
0.7905	Intermediate Similarity	NPC265395
0.7905	Intermediate Similarity	NPC237549
0.7899	Intermediate Similarity	NPC472656
0.7891	Intermediate Similarity	NPC471616
0.7891	Intermediate Similarity	NPC135730
0.7887	Intermediate Similarity	NPC213567
0.7887	Intermediate Similarity	NPC473497
0.7883	Intermediate Similarity	NPC470278
0.7883	Intermediate Similarity	NPC472692
0.7883	Intermediate Similarity	NPC472682
0.7877	Intermediate Similarity	NPC473403
0.7874	Intermediate Similarity	NPC326664
0.7867	Intermediate Similarity	NPC469771
0.7867	Intermediate Similarity	NPC472393
0.7863	Intermediate Similarity	NPC289432
0.7863	Intermediate Similarity	NPC988
0.7857	Intermediate Similarity	NPC309056
0.7857	Intermediate Similarity	NPC472551
0.7857	Intermediate Similarity	NPC472545
0.7857	Intermediate Similarity	NPC212415
0.7852	Intermediate Similarity	NPC26033
0.7852	Intermediate Similarity	NPC472549
0.7852	Intermediate Similarity	NPC112523
0.7852	Intermediate Similarity	NPC114410
0.7852	Intermediate Similarity	NPC228204
0.7842	Intermediate Similarity	NPC48929
0.7842	Intermediate Similarity	NPC477368
0.7842	Intermediate Similarity	NPC310662
0.7836	Intermediate Similarity	NPC472694
0.7836	Intermediate Similarity	NPC472693
0.7826	Intermediate Similarity	NPC209851
0.7826	Intermediate Similarity	NPC469499
0.7823	Intermediate Similarity	NPC91730
0.7823	Intermediate Similarity	NPC254558
0.7823	Intermediate Similarity	NPC125033
0.782	Intermediate Similarity	NPC65627
0.7815	Intermediate Similarity	NPC471102
0.7812	Intermediate Similarity	NPC221275
0.7812	Intermediate Similarity	NPC228936
0.7812	Intermediate Similarity	NPC474408
0.781	Intermediate Similarity	NPC272946
0.7808	Intermediate Similarity	NPC205389
0.7808	Intermediate Similarity	NPC217918
0.7801	Intermediate Similarity	NPC39549
0.7801	Intermediate Similarity	NPC7464
0.7795	Intermediate Similarity	NPC128368
0.7794	Intermediate Similarity	NPC268607
0.7794	Intermediate Similarity	NPC472707
0.7786	Intermediate Similarity	NPC477367
0.7786	Intermediate Similarity	NPC472247
0.7786	Intermediate Similarity	NPC474659
0.7786	Intermediate Similarity	NPC232888
0.7778	Intermediate Similarity	NPC137416
0.7778	Intermediate Similarity	NPC291799
0.7778	Intermediate Similarity	NPC153214
0.7778	Intermediate Similarity	NPC45307
0.777	Intermediate Similarity	NPC477364
0.777	Intermediate Similarity	NPC264229
0.777	Intermediate Similarity	NPC144257
0.777	Intermediate Similarity	NPC197037
0.777	Intermediate Similarity	NPC46549
0.777	Intermediate Similarity	NPC15850
0.7762	Intermediate Similarity	NPC474303
0.7762	Intermediate Similarity	NPC475413
0.7762	Intermediate Similarity	NPC224491
0.7761	Intermediate Similarity	NPC140118
0.7761	Intermediate Similarity	NPC12881
0.776	Intermediate Similarity	NPC469636
0.7756	Intermediate Similarity	NPC102465
0.7755	Intermediate Similarity	NPC473215
0.7754	Intermediate Similarity	NPC72915
0.7752	Intermediate Similarity	NPC226093
0.7746	Intermediate Similarity	NPC472395
0.7746	Intermediate Similarity	NPC472371
0.774	Intermediate Similarity	NPC145301
0.774	Intermediate Similarity	NPC294679
0.774	Intermediate Similarity	NPC144247
0.774	Intermediate Similarity	NPC469375
0.774	Intermediate Similarity	NPC8493
0.7737	Intermediate Similarity	NPC225103
0.7734	Intermediate Similarity	NPC471721
0.7734	Intermediate Similarity	NPC153053
0.773	Intermediate Similarity	NPC477358
0.7721	Intermediate Similarity	NPC474106
0.7721	Intermediate Similarity	NPC472706

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471832 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	837
0.2-0.3	1160
0.3-0.4	2345
0.4-0.5	2493
0.5-0.6	1544
0.6-0.7	482
0.7-0.8	67
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.814	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD7236	Approved
0.7903	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD5951	Approved
0.781	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.777	Intermediate Similarity	NPD7239	Suspended
0.7692	Intermediate Similarity	NPD2346	Discontinued
0.7676	Intermediate Similarity	NPD2799	Discontinued
0.7674	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7626	Intermediate Similarity	NPD2313	Discontinued
0.7594	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD7961	Discontinued
0.7554	Intermediate Similarity	NPD7008	Discontinued
0.75	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1929	Approved
0.75	Intermediate Similarity	NPD1930	Approved
0.75	Intermediate Similarity	NPD1931	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD6287	Discontinued
0.7481	Intermediate Similarity	NPD4198	Discontinued
0.748	Intermediate Similarity	NPD2182	Approved
0.7464	Intermediate Similarity	NPD2798	Approved
0.744	Intermediate Similarity	NPD5909	Discontinued
0.7415	Intermediate Similarity	NPD8166	Discontinued
0.7405	Intermediate Similarity	NPD2629	Approved
0.7398	Intermediate Similarity	NPD2066	Phase 3
0.7329	Intermediate Similarity	NPD1471	Phase 3
0.7329	Intermediate Similarity	NPD7799	Discontinued
0.7329	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7058	Phase 2
0.7308	Intermediate Similarity	NPD7057	Phase 3
0.7302	Intermediate Similarity	NPD164	Approved
0.7299	Intermediate Similarity	NPD3972	Approved
0.7297	Intermediate Similarity	NPD7003	Approved
0.7279	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD8368	Discontinued
0.7255	Intermediate Similarity	NPD7458	Discontinued
0.7255	Intermediate Similarity	NPD3226	Approved
0.7254	Intermediate Similarity	NPD3764	Approved
0.7208	Intermediate Similarity	NPD6599	Discontinued
0.7203	Intermediate Similarity	NPD8032	Phase 2
0.7181	Intermediate Similarity	NPD4628	Phase 3
0.7179	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD7819	Suspended
0.7174	Intermediate Similarity	NPD4878	Approved
0.7171	Intermediate Similarity	NPD6273	Approved
0.7154	Intermediate Similarity	NPD2067	Discontinued
0.7143	Intermediate Similarity	NPD1932	Approved
0.7143	Intermediate Similarity	NPD8434	Phase 2
0.7133	Intermediate Similarity	NPD3268	Approved
0.7131	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD8407	Phase 2
0.7121	Intermediate Similarity	NPD6858	Approved
0.7121	Intermediate Similarity	NPD7094	Approved
0.712	Intermediate Similarity	NPD1238	Approved
0.7095	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD2329	Discontinued
0.7068	Intermediate Similarity	NPD6010	Discontinued
0.7067	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7095	Approved
0.7044	Intermediate Similarity	NPD7075	Discontinued
0.7034	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD1237	Approved
0.7029	Intermediate Similarity	NPD4879	Approved
0.7027	Intermediate Similarity	NPD2935	Discontinued
0.7021	Intermediate Similarity	NPD2797	Approved
0.7021	Intermediate Similarity	NPD1470	Approved
0.7	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6832	Phase 2
0.6986	Remote Similarity	NPD6355	Discontinued
0.6985	Remote Similarity	NPD7610	Discontinued
0.698	Remote Similarity	NPD2344	Approved
0.6972	Remote Similarity	NPD6085	Phase 2
0.6972	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.697	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.696	Remote Similarity	NPD3495	Discontinued
0.6959	Remote Similarity	NPD8435	Approved
0.6959	Remote Similarity	NPD4308	Phase 3
0.6957	Remote Similarity	NPD2932	Approved
0.6954	Remote Similarity	NPD3750	Approved
0.695	Remote Similarity	NPD1876	Approved
0.695	Remote Similarity	NPD1283	Approved
0.6934	Remote Similarity	NPD7009	Phase 2
0.6929	Remote Similarity	NPD9717	Approved
0.6929	Remote Similarity	NPD1608	Approved
0.6928	Remote Similarity	NPD6799	Approved
0.6912	Remote Similarity	NPD9493	Approved
0.6911	Remote Similarity	NPD1088	Approved
0.6908	Remote Similarity	NPD2354	Approved
0.6901	Remote Similarity	NPD1203	Approved
0.6901	Remote Similarity	NPD3266	Approved
0.6901	Remote Similarity	NPD3267	Approved
0.6883	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.686	Remote Similarity	NPD8360	Approved
0.686	Remote Similarity	NPD8361	Approved
0.6857	Remote Similarity	NPD1201	Approved
0.6855	Remote Similarity	NPD1202	Approved
0.6849	Remote Similarity	NPD6663	Approved
0.6849	Remote Similarity	NPD7713	Phase 3
0.6846	Remote Similarity	NPD3748	Approved
0.6846	Remote Similarity	NPD7305	Phase 1
0.6842	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD8150	Discontinued
0.6839	Remote Similarity	NPD5049	Phase 3
0.6835	Remote Similarity	NPD3019	Approved
0.6822	Remote Similarity	NPD6647	Phase 2
0.6815	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD9545	Approved
0.6806	Remote Similarity	NPD5736	Approved
0.6803	Remote Similarity	NPD4307	Phase 2
0.68	Remote Similarity	NPD5408	Approved
0.68	Remote Similarity	NPD5405	Approved
0.68	Remote Similarity	NPD1693	Approved
0.68	Remote Similarity	NPD5406	Approved
0.68	Remote Similarity	NPD5404	Approved
0.6797	Remote Similarity	NPD2309	Approved
0.6792	Remote Similarity	NPD6801	Discontinued
0.679	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD6798	Discontinued
0.6776	Remote Similarity	NPD2800	Approved
0.6774	Remote Similarity	NPD7631	Approved
0.677	Remote Similarity	NPD7768	Phase 2
0.6767	Remote Similarity	NPD1317	Discontinued
0.6766	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6763	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD2353	Approved
0.6755	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD3300	Phase 2
0.6748	Remote Similarity	NPD1090	Approved
0.6748	Remote Similarity	NPD9256	Approved
0.6748	Remote Similarity	NPD9258	Approved
0.6748	Remote Similarity	NPD1086	Approved
0.6748	Remote Similarity	NPD1089	Approved
0.6747	Remote Similarity	NPD7473	Discontinued
0.6746	Remote Similarity	NPD6765	Approved
0.6746	Remote Similarity	NPD6764	Approved
0.6738	Remote Similarity	NPD1281	Approved
0.6738	Remote Similarity	NPD4807	Approved
0.6738	Remote Similarity	NPD4806	Approved
0.6738	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.673	Remote Similarity	NPD7411	Suspended
0.6723	Remote Similarity	NPD8485	Approved
0.6714	Remote Similarity	NPD5306	Approved
0.6714	Remote Similarity	NPD5305	Approved
0.6714	Remote Similarity	NPD17	Approved
0.6711	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD6651	Approved
0.6709	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD7609	Phase 3
0.6691	Remote Similarity	NPD7741	Discontinued
0.6689	Remote Similarity	NPD6100	Approved
0.6689	Remote Similarity	NPD6099	Approved
0.6689	Remote Similarity	NPD2979	Phase 3
0.6688	Remote Similarity	NPD3887	Approved
0.6688	Remote Similarity	NPD5403	Approved
0.6686	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD800	Approved
0.6667	Remote Similarity	NPD2534	Approved
0.6667	Remote Similarity	NPD2532	Approved
0.6667	Remote Similarity	NPD688	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2533	Approved
0.6667	Remote Similarity	NPD3026	Approved
0.6667	Remote Similarity	NPD5401	Approved
0.6667	Remote Similarity	NPD1164	Approved
0.6667	Remote Similarity	NPD411	Approved
0.6667	Remote Similarity	NPD3023	Approved
0.6644	Remote Similarity	NPD447	Suspended
0.6643	Remote Similarity	NPD3024	Approved
0.6643	Remote Similarity	NPD4102	Approved
0.6643	Remote Similarity	NPD3025	Approved
0.6643	Remote Similarity	NPD4105	Approved
0.6626	Remote Similarity	NPD3749	Approved
0.6623	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD1510	Phase 2
0.6623	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6622	Remote Similarity	NPD7714	Approved
0.6622	Remote Similarity	NPD6233	Phase 2
0.6622	Remote Similarity	NPD7715	Approved
0.6621	Remote Similarity	NPD2788	Approved
0.6614	Remote Similarity	NPD1989	Approved
0.6611	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD8127	Discontinued
0.6605	Remote Similarity	NPD5402	Approved
0.6605	Remote Similarity	NPD3817	Phase 2
0.6601	Remote Similarity	NPD4534	Discontinued
0.66	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.66	Remote Similarity	NPD1607	Approved
0.6597	Remote Similarity	NPD5667	Approved
0.6596	Remote Similarity	NPD2345	Approved
0.659	Remote Similarity	NPD6784	Approved
0.659	Remote Similarity	NPD6785	Approved
0.6587	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD2796	Approved
0.6579	Remote Similarity	NPD1551	Phase 2
0.6577	Remote Similarity	NPD4140	Approved

Structure

NPC471832 OpenBabel07101719252D 38 40 0 0 1 0 0 0 0 0999 V2000 -0.8444 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -7.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 3.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 2.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -2.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -2.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -2.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -3.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -5.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -6.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -4.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -2.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -3.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 -2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 0.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 2.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 -3.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0281 -1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8444 -1.4626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1262 -1.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -0.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9501 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 0.0191 -2.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -0.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -1.7482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 21 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 25 1 0 0 0 0 20 33 1 0 0 0 0 24 31 1 0 0 0 0 25 17 1 1 0 0 0 25 32 1 0 0 0 0 26 27 1 6 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 34 1 0 0 0 0 28 30 1 0 0 0 0 28 38 1 0 0 0 0 29 33 1 0 0 0 0 29 35 2 0 0 0 0 30 33 1 0 0 0 0 30 36 2 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 33 19 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3236492
ZINC

Physicochemical Properties

Molecular Weight:	518.30
ALogP:	3.9822
MLogP:	4.54
XLogP:	9.503
# Rotatable Bonds:	18
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	38

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