NPASS Natural Product

Natural Product: NPC473860

Natural Product ID:	NPC473860
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H38O6
Standard InCHIKey:	KZJRSIIHPZNBNU-LEBJBYPVSA-N
Standard InCHI:	InChI=1S/C28H38O6/c1-18-15-23(32-19(2)29)25(31-14-10-13-21-11-8-7-9-12-21)27(6)24(33-20(3)30)16-22-17-28(18,27)34-26(22,4)5/h7-13,18,22-25H,14-17H2,1-6H3/b13-10+/t18-,22-,23+,24+,25+,27-,28+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC/C=C/c1ccccc1)(C)[C@@H](OC(=O)C)C[C@H](C2)C(O3)(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
NPO6349	Celastrus orbiculatus	Species	Celastraceae	Eukaryota	Seeds			PMID[18507472]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	3300	nM	25581396

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 NPC473860 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	175
0.1-0.2	844
0.2-0.3	1490
0.3-0.4	3437
0.4-0.5	5768
0.5-0.6	12942
0.6-0.7	5671
0.7-0.8	421
0.8-0.85	110
0.85-0.9	13
0.9-0.95	11
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9735	High Similarity	NPC311175
0.9735	High Similarity	NPC37641
0.9649	High Similarity	NPC70973
0.9649	High Similarity	NPC473889
0.9636	High Similarity	NPC473869
0.9565	High Similarity	NPC473870
0.9565	High Similarity	NPC473871
0.9402	High Similarity	NPC473083
0.9402	High Similarity	NPC114927
0.9381	High Similarity	NPC84129
0.9322	High Similarity	NPC473082
0.9322	High Similarity	NPC473111
0.9322	High Similarity	NPC470158
0.9322	High Similarity	NPC475933
0.9322	High Similarity	NPC473110
0.9322	High Similarity	NPC476970
0.9244	High Similarity	NPC476971
0.9244	High Similarity	NPC476972
0.8943	High Similarity	NPC476977
0.8871	High Similarity	NPC476976
0.8739	High Similarity	NPC473439
0.8739	High Similarity	NPC300827
0.873	High Similarity	NPC474608
0.8661	High Similarity	NPC66761
0.8661	High Similarity	NPC195647
0.8661	High Similarity	NPC291638
0.8661	High Similarity	NPC472577
0.8661	High Similarity	NPC17877
0.8527	High Similarity	NPC283375
0.8527	High Similarity	NPC183122
0.8512	High Similarity	NPC473749
0.8487	Intermediate Similarity	NPC89324
0.8462	Intermediate Similarity	NPC210591
0.8462	Intermediate Similarity	NPC475652
0.8462	Intermediate Similarity	NPC214550
0.8455	Intermediate Similarity	NPC471758
0.8417	Intermediate Similarity	NPC470814
0.8413	Intermediate Similarity	NPC147561
0.8397	Intermediate Similarity	NPC473081
0.8397	Intermediate Similarity	NPC147880
0.8397	Intermediate Similarity	NPC184747
0.8397	Intermediate Similarity	NPC473112
0.8397	Intermediate Similarity	NPC200592
0.8397	Intermediate Similarity	NPC473085
0.8397	Intermediate Similarity	NPC43241
0.8397	Intermediate Similarity	NPC473758
0.8397	Intermediate Similarity	NPC171207
0.8397	Intermediate Similarity	NPC97667
0.8397	Intermediate Similarity	NPC100913
0.8397	Intermediate Similarity	NPC90614
0.8397	Intermediate Similarity	NPC211137
0.8397	Intermediate Similarity	NPC476094
0.8397	Intermediate Similarity	NPC473109
0.8397	Intermediate Similarity	NPC473060
0.8397	Intermediate Similarity	NPC48017
0.8397	Intermediate Similarity	NPC4341
0.8397	Intermediate Similarity	NPC275592
0.8397	Intermediate Similarity	NPC473613
0.8387	Intermediate Similarity	NPC45821
0.8333	Intermediate Similarity	NPC291599
0.8333	Intermediate Similarity	NPC27377
0.8333	Intermediate Similarity	NPC87448
0.8333	Intermediate Similarity	NPC97947
0.8333	Intermediate Similarity	NPC93632
0.8333	Intermediate Similarity	NPC16912
0.8333	Intermediate Similarity	NPC472576
0.8333	Intermediate Similarity	NPC118080
0.8333	Intermediate Similarity	NPC41481
0.8306	Intermediate Similarity	NPC284022
0.8293	Intermediate Similarity	NPC12016
0.8254	Intermediate Similarity	NPC195224
0.8235	Intermediate Similarity	NPC476476
0.8226	Intermediate Similarity	NPC472373
0.8209	Intermediate Similarity	NPC246480
0.8209	Intermediate Similarity	NPC473673
0.8209	Intermediate Similarity	NPC163087
0.8209	Intermediate Similarity	NPC139067
0.8209	Intermediate Similarity	NPC177340
0.8209	Intermediate Similarity	NPC147217
0.8209	Intermediate Similarity	NPC475429
0.8209	Intermediate Similarity	NPC191082
0.8209	Intermediate Similarity	NPC270498
0.8203	Intermediate Similarity	NPC472418
0.8167	Intermediate Similarity	NPC470820
0.8148	Intermediate Similarity	NPC163719
0.8148	Intermediate Similarity	NPC475122
0.8148	Intermediate Similarity	NPC475759
0.8148	Intermediate Similarity	NPC188865
0.8148	Intermediate Similarity	NPC25768
0.8148	Intermediate Similarity	NPC11685
0.8148	Intermediate Similarity	NPC125106
0.8148	Intermediate Similarity	NPC472569
0.8148	Intermediate Similarity	NPC470152
0.8148	Intermediate Similarity	NPC470231
0.8148	Intermediate Similarity	NPC51314
0.8148	Intermediate Similarity	NPC241951
0.8148	Intermediate Similarity	NPC67777
0.8148	Intermediate Similarity	NPC95810
0.8148	Intermediate Similarity	NPC57628
0.8148	Intermediate Similarity	NPC472573
0.8148	Intermediate Similarity	NPC476974
0.8148	Intermediate Similarity	NPC70716
0.8148	Intermediate Similarity	NPC472570
0.8148	Intermediate Similarity	NPC95265
0.812	Intermediate Similarity	NPC183270
0.812	Intermediate Similarity	NPC477904
0.811	Intermediate Similarity	NPC230331
0.811	Intermediate Similarity	NPC58061
0.8088	Intermediate Similarity	NPC470157
0.8088	Intermediate Similarity	NPC184817
0.8088	Intermediate Similarity	NPC174982
0.8088	Intermediate Similarity	NPC200471
0.8088	Intermediate Similarity	NPC472575
0.8088	Intermediate Similarity	NPC29704
0.8088	Intermediate Similarity	NPC470159
0.8088	Intermediate Similarity	NPC70403
0.8088	Intermediate Similarity	NPC469349
0.8088	Intermediate Similarity	NPC158663
0.8088	Intermediate Similarity	NPC171525
0.8088	Intermediate Similarity	NPC473088
0.8088	Intermediate Similarity	NPC96903
0.8088	Intermediate Similarity	NPC471104
0.8088	Intermediate Similarity	NPC471107
0.8088	Intermediate Similarity	NPC476973
0.8088	Intermediate Similarity	NPC472571
0.8088	Intermediate Similarity	NPC472572
0.8088	Intermediate Similarity	NPC177940
0.8088	Intermediate Similarity	NPC471100
0.8088	Intermediate Similarity	NPC472568
0.808	Intermediate Similarity	NPC470815
0.808	Intermediate Similarity	NPC307139
0.808	Intermediate Similarity	NPC469742
0.8031	Intermediate Similarity	NPC473423
0.8031	Intermediate Similarity	NPC5486
0.803	Intermediate Similarity	NPC472545
0.803	Intermediate Similarity	NPC472551
0.8029	Intermediate Similarity	NPC474935
0.8015	Intermediate Similarity	NPC80895
0.8015	Intermediate Similarity	NPC471912
0.8	Intermediate Similarity	NPC80599
0.8	Intermediate Similarity	NPC475493
0.7985	Intermediate Similarity	NPC472547
0.7971	Intermediate Similarity	NPC281717
0.797	Intermediate Similarity	NPC39549
0.7956	Intermediate Similarity	NPC277053
0.7956	Intermediate Similarity	NPC301946
0.7953	Intermediate Similarity	NPC470816
0.7937	Intermediate Similarity	NPC77691
0.7926	Intermediate Similarity	NPC224491
0.792	Intermediate Similarity	NPC475328
0.7914	Intermediate Similarity	NPC270590
0.7914	Intermediate Similarity	NPC473215
0.7914	Intermediate Similarity	NPC92293
0.7914	Intermediate Similarity	NPC476975
0.7914	Intermediate Similarity	NPC471101
0.7914	Intermediate Similarity	NPC301556
0.7914	Intermediate Similarity	NPC266265
0.7868	Intermediate Similarity	NPC140021
0.7868	Intermediate Similarity	NPC475513
0.7868	Intermediate Similarity	NPC34012
0.7868	Intermediate Similarity	NPC473755
0.7863	Intermediate Similarity	NPC238370
0.7857	Intermediate Similarity	NPC470245
0.7857	Intermediate Similarity	NPC254558
0.7857	Intermediate Similarity	NPC473214
0.7857	Intermediate Similarity	NPC273336
0.7857	Intermediate Similarity	NPC182333
0.7836	Intermediate Similarity	NPC184109
0.7826	Intermediate Similarity	NPC472556
0.7812	Intermediate Similarity	NPC470818
0.781	Intermediate Similarity	NPC477894
0.781	Intermediate Similarity	NPC91703
0.7801	Intermediate Similarity	NPC470153
0.7801	Intermediate Similarity	NPC471103
0.7801	Intermediate Similarity	NPC51602
0.7794	Intermediate Similarity	NPC325078
0.7786	Intermediate Similarity	NPC472361
0.7786	Intermediate Similarity	NPC474564
0.777	Intermediate Similarity	NPC209592
0.777	Intermediate Similarity	NPC48599
0.7769	Intermediate Similarity	NPC225103
0.7754	Intermediate Similarity	NPC471139
0.7754	Intermediate Similarity	NPC38696
0.7752	Intermediate Similarity	NPC171007
0.7752	Intermediate Similarity	NPC190849
0.7744	Intermediate Similarity	NPC4242
0.7744	Intermediate Similarity	NPC471911
0.7737	Intermediate Similarity	NPC472546
0.773	Intermediate Similarity	NPC70236
0.773	Intermediate Similarity	NPC475447
0.773	Intermediate Similarity	NPC475218
0.773	Intermediate Similarity	NPC476092
0.7727	Intermediate Similarity	NPC209851
0.7717	Intermediate Similarity	NPC108286
0.7714	Intermediate Similarity	NPC473760
0.771	Intermediate Similarity	NPC473443
0.771	Intermediate Similarity	NPC475138
0.771	Intermediate Similarity	NPC472388
0.7704	Intermediate Similarity	NPC475373
0.7698	Intermediate Similarity	NPC127857

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473860 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	176
0.1-0.2	747
0.2-0.3	1200
0.3-0.4	3012
0.4-0.5	2333
0.5-0.6	1432
0.6-0.7	252
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.76	Intermediate Similarity	NPD7741	Discontinued
0.75	Intermediate Similarity	NPD4198	Discontinued
0.7344	Intermediate Similarity	NPD5125	Phase 3
0.7344	Intermediate Similarity	NPD5126	Approved
0.7258	Intermediate Similarity	NPD6858	Approved
0.7258	Intermediate Similarity	NPD7094	Approved
0.7254	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD7798	Approved
0.7049	Intermediate Similarity	NPD6685	Approved
0.6966	Remote Similarity	NPD7236	Approved
0.6939	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD5952	Clinical (unspecified phase)
0.6912	Remote Similarity	NPD5736	Approved
0.6906	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD2629	Approved
0.6803	Remote Similarity	NPD5765	Approved
0.6797	Remote Similarity	NPD6010	Discontinued
0.6786	Remote Similarity	NPD4140	Approved
0.6776	Remote Similarity	NPD37	Approved
0.6767	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6753	Remote Similarity	NPD4967	Phase 2
0.6753	Remote Similarity	NPD4965	Approved
0.6753	Remote Similarity	NPD4966	Approved
0.6746	Remote Similarity	NPD2067	Discontinued
0.6741	Remote Similarity	NPD5327	Phase 3
0.6736	Remote Similarity	NPD5763	Approved
0.6736	Remote Similarity	NPD5762	Approved
0.6733	Remote Similarity	NPD7239	Suspended
0.6714	Remote Similarity	NPD6663	Approved
0.6714	Remote Similarity	NPD7961	Discontinued
0.6694	Remote Similarity	NPD6648	Approved
0.6694	Remote Similarity	NPD5048	Discontinued
0.6687	Remote Similarity	NPD7799	Discontinued
0.6667	Remote Similarity	NPD6647	Phase 2
0.6667	Remote Similarity	NPD6234	Discontinued
0.6646	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6642	Remote Similarity	NPD3094	Phase 2
0.6641	Remote Similarity	NPD6912	Phase 3
0.6613	Remote Similarity	NPD5909	Discontinued
0.6612	Remote Similarity	NPD5926	Approved
0.6606	Remote Similarity	NPD8407	Phase 2
0.6599	Remote Similarity	NPD8166	Discontinued
0.6596	Remote Similarity	NPD8032	Phase 2
0.6591	Remote Similarity	NPD7516	Approved
0.6591	Remote Similarity	NPD6065	Approved
0.6582	Remote Similarity	NPD8127	Discontinued
0.6571	Remote Similarity	NPD7095	Approved
0.6565	Remote Similarity	NPD3317	Approved
0.6562	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD6637	Approved
0.6538	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD7097	Phase 1
0.6527	Remote Similarity	NPD8434	Phase 2
0.6524	Remote Similarity	NPD8368	Discontinued
0.6515	Remote Similarity	NPD7328	Approved
0.6515	Remote Similarity	NPD7327	Approved
0.6508	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD7266	Discontinued
0.6503	Remote Similarity	NPD5735	Approved
0.65	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.65	Remote Similarity	NPD6049	Phase 2
0.6493	Remote Similarity	NPD5691	Approved
0.6481	Remote Similarity	NPD7228	Approved
0.6475	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6475	Remote Similarity	NPD7638	Approved
0.6471	Remote Similarity	NPD3705	Approved
0.6471	Remote Similarity	NPD3092	Approved
0.6467	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD1282	Approved
0.6446	Remote Similarity	NPD1989	Approved
0.6444	Remote Similarity	NPD3095	Discontinued
0.6444	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6190	Approved
0.6441	Remote Similarity	NPD3673	Approved
0.6441	Remote Similarity	NPD3672	Approved
0.6438	Remote Similarity	NPD2438	Suspended
0.6434	Remote Similarity	NPD4060	Phase 1
0.6424	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD7639	Approved
0.6423	Remote Similarity	NPD7640	Approved
0.6419	Remote Similarity	NPD6674	Discontinued
0.6418	Remote Similarity	NPD3091	Approved
0.6408	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6406	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6391	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6389	Remote Similarity	NPD6355	Discontinued
0.6389	Remote Similarity	NPD3657	Discovery
0.6383	Remote Similarity	NPD7055	Discontinued
0.6378	Remote Similarity	NPD5705	Approved
0.6378	Remote Similarity	NPD5704	Approved
0.6378	Remote Similarity	NPD5706	Approved
0.6376	Remote Similarity	NPD4110	Phase 3
0.6376	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6376	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD5344	Discontinued
0.637	Remote Similarity	NPD3024	Approved
0.637	Remote Similarity	NPD3025	Approved
0.637	Remote Similarity	NPD5585	Approved
0.6358	Remote Similarity	NPD4481	Phase 3
0.6357	Remote Similarity	NPD5239	Approved
0.6357	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD5235	Approved
0.6357	Remote Similarity	NPD5236	Approved
0.6357	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD5240	Approved
0.6357	Remote Similarity	NPD5237	Approved
0.6353	Remote Similarity	NPD8435	Approved
0.6353	Remote Similarity	NPD8361	Approved
0.6353	Remote Similarity	NPD8360	Approved
0.635	Remote Similarity	NPD1611	Approved
0.6345	Remote Similarity	NPD6353	Approved
0.6343	Remote Similarity	NPD7610	Discontinued
0.6338	Remote Similarity	NPD7008	Discontinued
0.6336	Remote Similarity	NPD5535	Approved
0.6331	Remote Similarity	NPD8651	Approved
0.6331	Remote Similarity	NPD6696	Suspended
0.6329	Remote Similarity	NPD7058	Phase 2
0.6329	Remote Similarity	NPD7057	Phase 3
0.6325	Remote Similarity	NPD7240	Approved
0.6319	Remote Similarity	NPD3620	Phase 2
0.6319	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6319	Remote Similarity	NPD2979	Phase 3
0.6316	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD2861	Phase 2
0.6301	Remote Similarity	NPD41	Approved
0.6301	Remote Similarity	NPD5886	Approved
0.6294	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6294	Remote Similarity	NPD3764	Approved
0.6293	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6288	Remote Similarity	NPD5283	Phase 1
0.6284	Remote Similarity	NPD6005	Phase 3
0.6284	Remote Similarity	NPD6004	Phase 3
0.6284	Remote Similarity	NPD6002	Phase 3
0.6284	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6279	Remote Similarity	NPD2182	Approved
0.6277	Remote Similarity	NPD3026	Approved
0.6277	Remote Similarity	NPD3023	Approved
0.6276	Remote Similarity	NPD5124	Phase 1
0.6276	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6273	Remote Similarity	NPD7199	Phase 2
0.6268	Remote Similarity	NPD4908	Phase 1
0.6267	Remote Similarity	NPD4628	Phase 3
0.626	Remote Similarity	NPD969	Suspended
0.6259	Remote Similarity	NPD7305	Phase 1
0.625	Remote Similarity	NPD8378	Approved
0.625	Remote Similarity	NPD7503	Approved
0.625	Remote Similarity	NPD8380	Approved
0.625	Remote Similarity	NPD8296	Approved
0.625	Remote Similarity	NPD8335	Approved
0.625	Remote Similarity	NPD8379	Approved
0.625	Remote Similarity	NPD6233	Phase 2
0.6242	Remote Similarity	NPD5844	Phase 1
0.6241	Remote Similarity	NPD4624	Approved
0.6241	Remote Similarity	NPD5951	Approved
0.6235	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD7229	Phase 3
0.6224	Remote Similarity	NPD3027	Phase 3
0.6222	Remote Similarity	NPD7644	Approved
0.6216	Remote Similarity	NPD6100	Approved
0.6216	Remote Similarity	NPD6099	Approved
0.6214	Remote Similarity	NPD5667	Approved
0.6211	Remote Similarity	NPD5494	Approved
0.6204	Remote Similarity	NPD4626	Approved
0.6204	Remote Similarity	NPD3019	Approved
0.6202	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.62	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6197	Remote Similarity	NPD7084	Phase 3
0.6196	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6194	Remote Similarity	NPD7157	Approved
0.6183	Remote Similarity	NPD2201	Approved
0.6183	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD6798	Discontinued
0.6181	Remote Similarity	NPD7985	Registered
0.6181	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD8294	Approved
0.6176	Remote Similarity	NPD8377	Approved
0.6169	Remote Similarity	NPD6273	Approved
0.6169	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6159	Remote Similarity	NPD3496	Discontinued
0.6149	Remote Similarity	NPD7033	Discontinued
0.6148	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6144	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD4359	Approved
0.6142	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6138	Remote Similarity	NPD7715	Approved
0.6138	Remote Similarity	NPD7714	Approved
0.6136	Remote Similarity	NPD8485	Approved
0.6131	Remote Similarity	NPD8033	Approved
0.6129	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD6653	Approved
0.6121	Remote Similarity	NPD3971	Phase 1
0.6121	Remote Similarity	NPD7473	Discontinued
0.6119	Remote Similarity	NPD4766	Approved
0.6115	Remote Similarity	NPD4806	Approved
0.6115	Remote Similarity	NPD1281	Approved
0.6115	Remote Similarity	NPD4807	Approved
0.6115	Remote Similarity	NPD6287	Discontinued

Structure

NPC473860 OpenBabel07101719132D 34 37 0 0 1 0 0 0 0 0999 V2000 -1.6837 1.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0469 -2.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 -1.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 0.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6257 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 -2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 0.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7596 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -2.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0276 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 0.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 1.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -1.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6179 -0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.2957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2955 2.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -1.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2946 -0.9705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4295 1.2957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0868 -0.4965 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4295 0.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2948 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 0.2156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8177 0.5756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1616 3.2957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -2.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 0.0756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -0.7912 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 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 18 28 1 6 0 0 0 19 29 2 0 0 0 0 19 32 1 0 0 0 0 20 30 2 0 0 0 0 20 33 1 0 0 0 0 22 16 1 6 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 6 0 0 0 24 27 1 1 0 0 0 24 33 1 0 0 0 0 25 27 1 6 0 0 0 25 31 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 1 0 0 0 28 17 1 6 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44561173
ChEMBL	CHEMBL453595
ZINC

Physicochemical Properties

Molecular Weight:	470.27
ALogP:	0.8399
MLogP:	3.88
XLogP:	7.176
# Rotatable Bonds:	14
Polar Surface Area:	71.06
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	34

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