NPASS Natural Product

Natural Product: NPC473889

Natural Product ID:	NPC473889
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C28H38O7
Standard InCHIKey:	GSNXGUOJUUWZMV-LVUNOUHFSA-N
Standard InCHI:	InChI=1S/C28H38O7/c1-18(29)33-22-17-26(5,31)28-16-21(25(3,4)35-28)15-23(27(28,6)24(22)34-19(2)30)32-14-10-13-20-11-8-7-9-12-20/h7-13,21-24,31H,14-17H2,1-6H3/b13-10+/t21-,22+,23+,24+,26+,27-,28+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@]([C@]23[C@]1(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)(C)O
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
Others	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	Activity	<	50	%	DrugMatrix in vitro pharmacology data

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 NPC473889 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	156
0.1-0.2	735
0.2-0.3	1410
0.3-0.4	3164
0.4-0.5	4934
0.5-0.6	11808
0.6-0.7	7872
0.7-0.8	644
0.8-0.85	130
0.85-0.9	16
0.9-0.95	12
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9913	High Similarity	NPC473870
0.9913	High Similarity	NPC473871
0.9661	High Similarity	NPC475933
0.9661	High Similarity	NPC470158
0.9661	High Similarity	NPC476970
0.9649	High Similarity	NPC473860
0.958	High Similarity	NPC476972
0.958	High Similarity	NPC476971
0.9402	High Similarity	NPC37641
0.9402	High Similarity	NPC311175
0.9322	High Similarity	NPC70973
0.9298	High Similarity	NPC473869
0.9268	High Similarity	NPC476977
0.9194	High Similarity	NPC476976
0.9091	High Similarity	NPC114927
0.9091	High Similarity	NPC473083
0.906	High Similarity	NPC84129
0.9016	High Similarity	NPC473111
0.9016	High Similarity	NPC473110
0.9016	High Similarity	NPC473082
0.8702	High Similarity	NPC97667
0.8702	High Similarity	NPC100913
0.8702	High Similarity	NPC171207
0.8702	High Similarity	NPC275592
0.8651	High Similarity	NPC93632
0.8636	High Similarity	NPC41481
0.8636	High Similarity	NPC87448
0.8636	High Similarity	NPC16912
0.8636	High Similarity	NPC97947
0.8636	High Similarity	NPC118080
0.8636	High Similarity	NPC472576
0.8636	High Similarity	NPC291599
0.8636	High Similarity	NPC27377
0.8629	High Similarity	NPC471758
0.8561	High Similarity	NPC90614
0.856	High Similarity	NPC45821
0.848	Intermediate Similarity	NPC284022
0.8468	Intermediate Similarity	NPC12016
0.8462	Intermediate Similarity	NPC474608
0.8455	Intermediate Similarity	NPC473439
0.8455	Intermediate Similarity	NPC300827
0.8444	Intermediate Similarity	NPC241951
0.8444	Intermediate Similarity	NPC472570
0.8444	Intermediate Similarity	NPC95810
0.8444	Intermediate Similarity	NPC57628
0.8444	Intermediate Similarity	NPC188865
0.8444	Intermediate Similarity	NPC25768
0.8444	Intermediate Similarity	NPC476974
0.8444	Intermediate Similarity	NPC475122
0.8444	Intermediate Similarity	NPC472569
0.8444	Intermediate Similarity	NPC475759
0.8444	Intermediate Similarity	NPC472573
0.8444	Intermediate Similarity	NPC11685
0.8444	Intermediate Similarity	NPC470152
0.8444	Intermediate Similarity	NPC95265
0.8444	Intermediate Similarity	NPC70716
0.8444	Intermediate Similarity	NPC163719
0.8444	Intermediate Similarity	NPC125106
0.8425	Intermediate Similarity	NPC58061
0.84	Intermediate Similarity	NPC472373
0.8397	Intermediate Similarity	NPC66761
0.8397	Intermediate Similarity	NPC195647
0.8397	Intermediate Similarity	NPC472577
0.8397	Intermediate Similarity	NPC17877
0.8397	Intermediate Similarity	NPC291638
0.8382	Intermediate Similarity	NPC476973
0.8382	Intermediate Similarity	NPC472575
0.8382	Intermediate Similarity	NPC177940
0.8382	Intermediate Similarity	NPC158663
0.8382	Intermediate Similarity	NPC171525
0.8382	Intermediate Similarity	NPC471104
0.8382	Intermediate Similarity	NPC174982
0.8382	Intermediate Similarity	NPC472572
0.8382	Intermediate Similarity	NPC70403
0.8382	Intermediate Similarity	NPC470159
0.8382	Intermediate Similarity	NPC472568
0.8382	Intermediate Similarity	NPC470157
0.8382	Intermediate Similarity	NPC200471
0.8382	Intermediate Similarity	NPC29704
0.8382	Intermediate Similarity	NPC184817
0.8382	Intermediate Similarity	NPC473088
0.8382	Intermediate Similarity	NPC472571
0.8382	Intermediate Similarity	NPC469349
0.8382	Intermediate Similarity	NPC96903
0.837	Intermediate Similarity	NPC163087
0.8347	Intermediate Similarity	NPC470820
0.8333	Intermediate Similarity	NPC472551
0.8333	Intermediate Similarity	NPC472545
0.8321	Intermediate Similarity	NPC474935
0.8309	Intermediate Similarity	NPC471912
0.8309	Intermediate Similarity	NPC80895
0.8308	Intermediate Similarity	NPC80599
0.8284	Intermediate Similarity	NPC472547
0.8281	Intermediate Similarity	NPC230331
0.8271	Intermediate Similarity	NPC183122
0.8271	Intermediate Similarity	NPC39549
0.8271	Intermediate Similarity	NPC283375
0.8261	Intermediate Similarity	NPC281717
0.8254	Intermediate Similarity	NPC470815
0.8254	Intermediate Similarity	NPC307139
0.8248	Intermediate Similarity	NPC277053
0.8248	Intermediate Similarity	NPC301946
0.824	Intermediate Similarity	NPC473749
0.824	Intermediate Similarity	NPC475328
0.8222	Intermediate Similarity	NPC224491
0.8211	Intermediate Similarity	NPC89324
0.8209	Intermediate Similarity	NPC475652
0.8209	Intermediate Similarity	NPC210591
0.8209	Intermediate Similarity	NPC214550
0.8203	Intermediate Similarity	NPC5486
0.8201	Intermediate Similarity	NPC471101
0.8201	Intermediate Similarity	NPC266265
0.8201	Intermediate Similarity	NPC270590
0.8201	Intermediate Similarity	NPC92293
0.8201	Intermediate Similarity	NPC476975
0.8201	Intermediate Similarity	NPC473215
0.8201	Intermediate Similarity	NPC301556
0.8162	Intermediate Similarity	NPC34012
0.8162	Intermediate Similarity	NPC473755
0.8162	Intermediate Similarity	NPC475513
0.8154	Intermediate Similarity	NPC147561
0.8148	Intermediate Similarity	NPC147880
0.8148	Intermediate Similarity	NPC473109
0.8148	Intermediate Similarity	NPC200592
0.8148	Intermediate Similarity	NPC473081
0.8148	Intermediate Similarity	NPC473613
0.8148	Intermediate Similarity	NPC211137
0.8148	Intermediate Similarity	NPC184747
0.8148	Intermediate Similarity	NPC473085
0.8148	Intermediate Similarity	NPC473112
0.8148	Intermediate Similarity	NPC4341
0.8148	Intermediate Similarity	NPC476094
0.8148	Intermediate Similarity	NPC48017
0.8148	Intermediate Similarity	NPC43241
0.8148	Intermediate Similarity	NPC473060
0.8148	Intermediate Similarity	NPC473758
0.8145	Intermediate Similarity	NPC470814
0.8143	Intermediate Similarity	NPC473214
0.8143	Intermediate Similarity	NPC470245
0.8125	Intermediate Similarity	NPC470816
0.8116	Intermediate Similarity	NPC472556
0.811	Intermediate Similarity	NPC77691
0.8102	Intermediate Similarity	NPC91703
0.8088	Intermediate Similarity	NPC325078
0.8085	Intermediate Similarity	NPC471103
0.8085	Intermediate Similarity	NPC51602
0.8085	Intermediate Similarity	NPC470153
0.8071	Intermediate Similarity	NPC474564
0.8062	Intermediate Similarity	NPC190849
0.8062	Intermediate Similarity	NPC171007
0.8043	Intermediate Similarity	NPC471139
0.8043	Intermediate Similarity	NPC38696
0.8031	Intermediate Similarity	NPC273336
0.8031	Intermediate Similarity	NPC182333
0.8031	Intermediate Similarity	NPC108286
0.803	Intermediate Similarity	NPC209851
0.8029	Intermediate Similarity	NPC472546
0.8029	Intermediate Similarity	NPC140021
0.8015	Intermediate Similarity	NPC475138
0.8015	Intermediate Similarity	NPC473443
0.8014	Intermediate Similarity	NPC475218
0.8014	Intermediate Similarity	NPC475447
0.8014	Intermediate Similarity	NPC70236
0.8014	Intermediate Similarity	NPC476092
0.8	Intermediate Similarity	NPC195224
0.8	Intermediate Similarity	NPC266343
0.7986	Intermediate Similarity	NPC127857
0.7971	Intermediate Similarity	NPC139067
0.7971	Intermediate Similarity	NPC246480
0.7971	Intermediate Similarity	NPC475429
0.7971	Intermediate Similarity	NPC477894
0.7971	Intermediate Similarity	NPC270498
0.7971	Intermediate Similarity	NPC147217
0.7971	Intermediate Similarity	NPC473673
0.7971	Intermediate Similarity	NPC191082
0.7971	Intermediate Similarity	NPC177340
0.7967	Intermediate Similarity	NPC476476
0.7955	Intermediate Similarity	NPC472418
0.7939	Intermediate Similarity	NPC225103
0.7929	Intermediate Similarity	NPC240115
0.7929	Intermediate Similarity	NPC209592
0.7929	Intermediate Similarity	NPC478263
0.7929	Intermediate Similarity	NPC473602
0.7929	Intermediate Similarity	NPC48599
0.7917	Intermediate Similarity	NPC34066
0.7917	Intermediate Similarity	NPC282239
0.7914	Intermediate Similarity	NPC51314
0.7914	Intermediate Similarity	NPC34943
0.7914	Intermediate Similarity	NPC67777
0.7914	Intermediate Similarity	NPC470231
0.7902	Intermediate Similarity	NPC472548
0.7902	Intermediate Similarity	NPC477905
0.7887	Intermediate Similarity	NPC469448
0.7883	Intermediate Similarity	NPC183270
0.7883	Intermediate Similarity	NPC477904
0.7879	Intermediate Similarity	NPC472388
0.7872	Intermediate Similarity	NPC217918
0.7872	Intermediate Similarity	NPC473760
0.7862	Intermediate Similarity	NPC106895
0.7857	Intermediate Similarity	NPC478264

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	157
0.1-0.2	667
0.2-0.3	1203
0.3-0.4	2913
0.4-0.5	2289
0.5-0.6	1557
0.6-0.7	360
0.7-0.8	15
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
0.7823	Intermediate Similarity	NPD4198	Discontinued
0.7778	Intermediate Similarity	NPD7741	Discontinued
0.7656	Intermediate Similarity	NPD5126	Approved
0.7656	Intermediate Similarity	NPD5125	Phase 3
0.7535	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7236	Intermediate Similarity	NPD6685	Approved
0.7194	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD2629	Approved
0.7123	Intermediate Similarity	NPD7236	Approved
0.7101	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.708	Intermediate Similarity	NPD5736	Approved
0.7031	Intermediate Similarity	NPD7094	Approved
0.7031	Intermediate Similarity	NPD6858	Approved
0.7014	Intermediate Similarity	NPD5762	Approved
0.7014	Intermediate Similarity	NPD5763	Approved
0.6992	Remote Similarity	NPD5765	Approved
0.6977	Remote Similarity	NPD6010	Discontinued
0.695	Remote Similarity	NPD4140	Approved
0.6934	Remote Similarity	NPD3094	Phase 2
0.6928	Remote Similarity	NPD37	Approved
0.6923	Remote Similarity	NPD6234	Discontinued
0.6903	Remote Similarity	NPD4965	Approved
0.6903	Remote Similarity	NPD4967	Phase 2
0.6903	Remote Similarity	NPD4966	Approved
0.6894	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6894	Remote Similarity	NPD7516	Approved
0.6887	Remote Similarity	NPD7239	Suspended
0.6885	Remote Similarity	NPD7798	Approved
0.688	Remote Similarity	NPD5048	Discontinued
0.6879	Remote Similarity	NPD6663	Approved
0.6879	Remote Similarity	NPD7961	Discontinued
0.6871	Remote Similarity	NPD8166	Discontinued
0.6857	Remote Similarity	NPD7095	Approved
0.6855	Remote Similarity	NPD6647	Phase 2
0.6848	Remote Similarity	NPD8407	Phase 2
0.6846	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7799	Discontinued
0.6822	Remote Similarity	NPD6912	Phase 3
0.6818	Remote Similarity	NPD7327	Approved
0.6818	Remote Similarity	NPD7328	Approved
0.6783	Remote Similarity	NPD5735	Approved
0.6781	Remote Similarity	NPD7266	Discontinued
0.6768	Remote Similarity	NPD8368	Discontinued
0.6766	Remote Similarity	NPD8434	Phase 2
0.6765	Remote Similarity	NPD3092	Approved
0.6755	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD6648	Approved
0.673	Remote Similarity	NPD8127	Discontinued
0.6728	Remote Similarity	NPD7228	Approved
0.672	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD4060	Phase 1
0.6711	Remote Similarity	NPD6190	Approved
0.6707	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6694	Remote Similarity	NPD5344	Discontinued
0.669	Remote Similarity	NPD7097	Phase 1
0.6689	Remote Similarity	NPD6674	Discontinued
0.6667	Remote Similarity	NPD7638	Approved
0.6667	Remote Similarity	NPD5909	Discontinued
0.6667	Remote Similarity	NPD6355	Discontinued
0.6643	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6618	Remote Similarity	NPD3095	Discontinued
0.6613	Remote Similarity	NPD7640	Approved
0.6613	Remote Similarity	NPD7639	Approved
0.6597	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD3620	Phase 2
0.6593	Remote Similarity	NPD3091	Approved
0.6588	Remote Similarity	NPD8361	Approved
0.6588	Remote Similarity	NPD8360	Approved
0.6588	Remote Similarity	NPD8435	Approved
0.6579	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6575	Remote Similarity	NPD41	Approved
0.6575	Remote Similarity	NPD5886	Approved
0.6573	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6569	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6566	Remote Similarity	NPD7240	Approved
0.6565	Remote Similarity	NPD969	Suspended
0.6557	Remote Similarity	NPD6049	Phase 2
0.6557	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6547	Remote Similarity	NPD5327	Phase 3
0.6544	Remote Similarity	NPD8380	Approved
0.6544	Remote Similarity	NPD8335	Approved
0.6544	Remote Similarity	NPD7503	Approved
0.6544	Remote Similarity	NPD8379	Approved
0.6544	Remote Similarity	NPD8296	Approved
0.6544	Remote Similarity	NPD8378	Approved
0.6538	Remote Similarity	NPD2067	Discontinued
0.6538	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4110	Phase 3
0.6533	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD4628	Phase 3
0.6533	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6528	Remote Similarity	NPD6233	Phase 2
0.6525	Remote Similarity	NPD6917	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD7199	Phase 2
0.6519	Remote Similarity	NPD7610	Discontinued
0.6512	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD6353	Approved
0.6503	Remote Similarity	NPD3027	Phase 3
0.6503	Remote Similarity	NPD7008	Discontinued
0.65	Remote Similarity	NPD8651	Approved
0.65	Remote Similarity	NPD6696	Suspended
0.6489	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6479	Remote Similarity	NPD2861	Phase 2
0.6478	Remote Similarity	NPD7057	Phase 3
0.6478	Remote Similarity	NPD7058	Phase 2
0.6471	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD8294	Approved
0.6471	Remote Similarity	NPD8377	Approved
0.6467	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6458	Remote Similarity	NPD6798	Discontinued
0.6458	Remote Similarity	NPD3764	Approved
0.6443	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD6002	Phase 3
0.6443	Remote Similarity	NPD6005	Phase 3
0.6443	Remote Similarity	NPD6004	Phase 3
0.6443	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6442	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6438	Remote Similarity	NPD5124	Phase 1
0.6434	Remote Similarity	NPD4908	Phase 1
0.6423	Remote Similarity	NPD8033	Approved
0.6419	Remote Similarity	NPD7305	Phase 1
0.6418	Remote Similarity	NPD5951	Approved
0.6414	Remote Similarity	NPD8032	Phase 2
0.6408	Remote Similarity	NPD4624	Approved
0.6403	Remote Similarity	NPD4807	Approved
0.6403	Remote Similarity	NPD4806	Approved
0.64	Remote Similarity	NPD4225	Approved
0.64	Remote Similarity	NPD5926	Approved
0.6397	Remote Similarity	NPD6065	Approved
0.6395	Remote Similarity	NPD6653	Approved
0.6386	Remote Similarity	NPD5844	Phase 1
0.638	Remote Similarity	NPD7229	Phase 3
0.6377	Remote Similarity	NPD5306	Approved
0.6377	Remote Similarity	NPD3019	Approved
0.6377	Remote Similarity	NPD5305	Approved
0.6376	Remote Similarity	NPD6099	Approved
0.6376	Remote Similarity	NPD6100	Approved
0.637	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.637	Remote Similarity	NPD3317	Approved
0.637	Remote Similarity	NPD1613	Approved
0.637	Remote Similarity	NPD7157	Approved
0.6364	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD8485	Approved
0.6357	Remote Similarity	NPD6637	Approved
0.6356	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6352	Remote Similarity	NPD8455	Phase 2
0.6345	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6345	Remote Similarity	NPD7985	Registered
0.6341	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.634	Remote Similarity	NPD5058	Phase 3
0.6328	Remote Similarity	NPD5700	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6323	Remote Similarity	NPD6273	Approved
0.6316	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.6312	Remote Similarity	NPD7876	Discontinued
0.6309	Remote Similarity	NPD7033	Discontinued
0.6308	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6304	Remote Similarity	NPD5691	Approved
0.6301	Remote Similarity	NPD7715	Approved
0.6301	Remote Similarity	NPD4404	Approved
0.6301	Remote Similarity	NPD7714	Approved
0.6299	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD3705	Approved
0.6279	Remote Similarity	NPD8150	Discontinued
0.6276	Remote Similarity	NPD4625	Phase 3
0.6269	Remote Similarity	NPD7635	Approved
0.6267	Remote Similarity	NPD2438	Suspended
0.6265	Remote Similarity	NPD7473	Discontinued
0.626	Remote Similarity	NPD1088	Approved
0.626	Remote Similarity	NPD6686	Approved
0.6259	Remote Similarity	NPD4059	Approved
0.6259	Remote Similarity	NPD2238	Phase 2
0.6259	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6259	Remote Similarity	NPD1778	Approved
0.6259	Remote Similarity	NPD2932	Approved
0.6259	Remote Similarity	NPD4626	Approved
0.6257	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.625	Remote Similarity	NPD1652	Phase 2
0.625	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.625	Remote Similarity	NPD1282	Approved
0.625	Remote Similarity	NPD7524	Approved
0.625	Remote Similarity	NPD5204	Approved
0.6243	Remote Similarity	NPD7906	Approved
0.6243	Remote Similarity	NPD7497	Discontinued
0.6241	Remote Similarity	NPD7507	Approved
0.624	Remote Similarity	NPD1989	Approved
0.623	Remote Similarity	NPD3672	Approved
0.623	Remote Similarity	NPD3673	Approved
0.6224	Remote Similarity	NPD7319	Approved
0.622	Remote Similarity	NPD2066	Phase 3
0.6216	Remote Similarity	NPD3657	Discovery
0.6214	Remote Similarity	NPD4135	Approved
0.6214	Remote Similarity	NPD3026	Approved

Structure

NPC473889 OpenBabel07101719252D 35 38 0 0 1 0 0 0 0 0999 V2000 -3.7864 1.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -1.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -0.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3647 0.0285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 0.0634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6766 0.2408 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -1.1633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1488 -0.2490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2759 -0.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1428 1.6011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -1.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.0634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 1.2157 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 25 1 0 0 0 0 4 25 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 20 2 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 32 1 0 0 0 0 15 23 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 29 2 0 0 0 0 18 33 1 0 0 0 0 19 30 2 0 0 0 0 19 34 1 0 0 0 0 21 15 1 6 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 6 0 0 0 23 27 1 1 0 0 0 23 32 1 0 0 0 0 24 27 1 6 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 28 1 1 0 0 0 26 31 1 0 0 0 0 27 28 1 1 0 0 0 28 16 1 6 0 0 0 28 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44561263
ChEMBL	CHEMBL454348
ZINC

Physicochemical Properties

Molecular Weight:	486.26
ALogP:	0.4008
MLogP:	3.77
XLogP:	6.266
# Rotatable Bonds:	15
Polar Surface Area:	91.29
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	35

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs