NPASS Natural Product

Natural Product: NPC114927

Natural Product ID:	NPC114927
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C35H40O7
Standard InCHIKey:	AHOFVTNVINYGSD-ZJOPKJPFSA-N
Standard InCHI:	InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+/t23-,27-,28+,29+,32+,34-,35+/m1/s1
Canonical SMILES:	O=C(O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)/C=C/c1ccccc1
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
NPO11250	Celastrus flagellaris	Species	Celastraceae	Eukaryota	Seeds	Jilin, China		PMID[26295746]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	87.4	%	PubChem BioAssay data set
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	76.3	%	10.1007/s00044-011-9623-3

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 NPC114927 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	193
0.1-0.2	918
0.2-0.3	1522
0.3-0.4	3484
0.4-0.5	6060
0.5-0.6	12275
0.6-0.7	5822
0.7-0.8	442
0.8-0.85	73
0.85-0.9	78
0.9-0.95	16
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9915	High Similarity	NPC473110
0.9915	High Similarity	NPC473111
0.9658	High Similarity	NPC311175
0.9658	High Similarity	NPC37641
0.9576	High Similarity	NPC70973
0.95	High Similarity	NPC473083
0.9421	High Similarity	NPC473082
0.9402	High Similarity	NPC473860
0.9316	High Similarity	NPC84129
0.9262	High Similarity	NPC470158
0.9262	High Similarity	NPC475933
0.9262	High Similarity	NPC476970
0.9187	High Similarity	NPC476972
0.9187	High Similarity	NPC476971
0.9091	High Similarity	NPC473889
0.906	High Similarity	NPC473869
0.9048	High Similarity	NPC476977
0.9016	High Similarity	NPC473870
0.9016	High Similarity	NPC473871
0.9	High Similarity	NPC475652
0.9	High Similarity	NPC214550
0.9	High Similarity	NPC210591
0.8976	High Similarity	NPC476976
0.8934	High Similarity	NPC473749
0.8931	High Similarity	NPC211137
0.8931	High Similarity	NPC476094
0.8931	High Similarity	NPC473613
0.8931	High Similarity	NPC473112
0.8931	High Similarity	NPC200592
0.8931	High Similarity	NPC147880
0.8931	High Similarity	NPC473109
0.8931	High Similarity	NPC4341
0.8931	High Similarity	NPC473060
0.8931	High Similarity	NPC43241
0.8931	High Similarity	NPC473758
0.8931	High Similarity	NPC48017
0.8931	High Similarity	NPC473081
0.8931	High Similarity	NPC473085
0.8931	High Similarity	NPC184747
0.8923	High Similarity	NPC183122
0.8923	High Similarity	NPC283375
0.8852	High Similarity	NPC473439
0.8852	High Similarity	NPC300827
0.8731	High Similarity	NPC177340
0.8731	High Similarity	NPC191082
0.8731	High Similarity	NPC139067
0.8731	High Similarity	NPC246480
0.8731	High Similarity	NPC147217
0.8731	High Similarity	NPC270498
0.8731	High Similarity	NPC473673
0.8731	High Similarity	NPC475429
0.8692	High Similarity	NPC474608
0.8667	High Similarity	NPC472570
0.8667	High Similarity	NPC51314
0.8667	High Similarity	NPC67777
0.8667	High Similarity	NPC472573
0.8667	High Similarity	NPC188865
0.8667	High Similarity	NPC25768
0.8667	High Similarity	NPC95265
0.8667	High Similarity	NPC11685
0.8667	High Similarity	NPC70716
0.8667	High Similarity	NPC163719
0.8667	High Similarity	NPC125106
0.8667	High Similarity	NPC475122
0.8667	High Similarity	NPC57628
0.8667	High Similarity	NPC95810
0.8667	High Similarity	NPC472569
0.8667	High Similarity	NPC470231
0.8667	High Similarity	NPC476974
0.8626	High Similarity	NPC17877
0.8626	High Similarity	NPC195647
0.8626	High Similarity	NPC66761
0.8626	High Similarity	NPC291638
0.8626	High Similarity	NPC472577
0.8607	High Similarity	NPC89324
0.8603	High Similarity	NPC184817
0.8603	High Similarity	NPC70403
0.8603	High Similarity	NPC470159
0.8603	High Similarity	NPC29704
0.8603	High Similarity	NPC472568
0.8603	High Similarity	NPC472571
0.8603	High Similarity	NPC177940
0.8603	High Similarity	NPC200471
0.8603	High Similarity	NPC476973
0.8603	High Similarity	NPC96903
0.8603	High Similarity	NPC469349
0.8603	High Similarity	NPC472575
0.8603	High Similarity	NPC471104
0.8603	High Similarity	NPC470157
0.8603	High Similarity	NPC158663
0.8603	High Similarity	NPC171525
0.8603	High Similarity	NPC473088
0.8603	High Similarity	NPC174982
0.8603	High Similarity	NPC472572
0.8593	High Similarity	NPC163087
0.8571	High Similarity	NPC471758
0.8529	High Similarity	NPC470152
0.8529	High Similarity	NPC475759
0.8529	High Similarity	NPC241951
0.8504	High Similarity	NPC45821
0.8478	Intermediate Similarity	NPC281717
0.845	Intermediate Similarity	NPC93632
0.8444	Intermediate Similarity	NPC16912
0.8425	Intermediate Similarity	NPC284022
0.8417	Intermediate Similarity	NPC476975
0.8417	Intermediate Similarity	NPC471101
0.8417	Intermediate Similarity	NPC270590
0.8417	Intermediate Similarity	NPC92293
0.8417	Intermediate Similarity	NPC473215
0.8417	Intermediate Similarity	NPC301556
0.8417	Intermediate Similarity	NPC266265
0.8413	Intermediate Similarity	NPC12016
0.8406	Intermediate Similarity	NPC474935
0.8397	Intermediate Similarity	NPC475493
0.8387	Intermediate Similarity	NPC470814
0.8385	Intermediate Similarity	NPC147561
0.8372	Intermediate Similarity	NPC195224
0.837	Intermediate Similarity	NPC171207
0.837	Intermediate Similarity	NPC275592
0.837	Intermediate Similarity	NPC100913
0.837	Intermediate Similarity	NPC90614
0.837	Intermediate Similarity	NPC97667
0.8361	Intermediate Similarity	NPC476476
0.8357	Intermediate Similarity	NPC254558
0.8357	Intermediate Similarity	NPC470245
0.8357	Intermediate Similarity	NPC473214
0.8346	Intermediate Similarity	NPC472373
0.8333	Intermediate Similarity	NPC472556
0.8321	Intermediate Similarity	NPC472418
0.8321	Intermediate Similarity	NPC472361
0.8309	Intermediate Similarity	NPC118080
0.8309	Intermediate Similarity	NPC224491
0.8309	Intermediate Similarity	NPC97947
0.8309	Intermediate Similarity	NPC27377
0.8309	Intermediate Similarity	NPC87448
0.8309	Intermediate Similarity	NPC41481
0.8309	Intermediate Similarity	NPC291599
0.8309	Intermediate Similarity	NPC472576
0.8298	Intermediate Similarity	NPC470153
0.8248	Intermediate Similarity	NPC473755
0.8248	Intermediate Similarity	NPC475513
0.8235	Intermediate Similarity	NPC477904
0.8235	Intermediate Similarity	NPC183270
0.8231	Intermediate Similarity	NPC230331
0.8231	Intermediate Similarity	NPC58061
0.8195	Intermediate Similarity	NPC472437
0.8154	Intermediate Similarity	NPC473423
0.8154	Intermediate Similarity	NPC171007
0.8154	Intermediate Similarity	NPC190849
0.8145	Intermediate Similarity	NPC470820
0.8129	Intermediate Similarity	NPC80895
0.8129	Intermediate Similarity	NPC471912
0.8125	Intermediate Similarity	NPC282239
0.8112	Intermediate Similarity	NPC477905
0.8106	Intermediate Similarity	NPC475138
0.8099	Intermediate Similarity	NPC31829
0.8088	Intermediate Similarity	NPC475373
0.8071	Intermediate Similarity	NPC471100
0.8071	Intermediate Similarity	NPC301946
0.8071	Intermediate Similarity	NPC471107
0.8071	Intermediate Similarity	NPC277053
0.8069	Intermediate Similarity	NPC106895
0.8062	Intermediate Similarity	NPC469742
0.8062	Intermediate Similarity	NPC470815
0.8058	Intermediate Similarity	NPC91703
0.8047	Intermediate Similarity	NPC475328
0.8028	Intermediate Similarity	NPC474564
0.8015	Intermediate Similarity	NPC472545
0.8015	Intermediate Similarity	NPC472551
0.8014	Intermediate Similarity	NPC209592
0.8014	Intermediate Similarity	NPC472393
0.8014	Intermediate Similarity	NPC473602
0.8014	Intermediate Similarity	NPC48599
0.7986	Intermediate Similarity	NPC34012
0.7986	Intermediate Similarity	NPC140021
0.7986	Intermediate Similarity	NPC472548
0.7985	Intermediate Similarity	NPC80599
0.7972	Intermediate Similarity	NPC475218
0.7972	Intermediate Similarity	NPC70236
0.7972	Intermediate Similarity	NPC476092
0.7972	Intermediate Similarity	NPC475447
0.7971	Intermediate Similarity	NPC472547
0.7971	Intermediate Similarity	NPC475400
0.7959	Intermediate Similarity	NPC471102
0.7958	Intermediate Similarity	NPC473760
0.7956	Intermediate Similarity	NPC184109
0.7956	Intermediate Similarity	NPC39549
0.7945	Intermediate Similarity	NPC217091
0.7917	Intermediate Similarity	NPC51602
0.7914	Intermediate Similarity	NPC266374
0.7899	Intermediate Similarity	NPC472395
0.7899	Intermediate Similarity	NPC472371
0.7895	Intermediate Similarity	NPC225103
0.7877	Intermediate Similarity	NPC472549
0.7877	Intermediate Similarity	NPC34066
0.7877	Intermediate Similarity	NPC228204
0.7877	Intermediate Similarity	NPC26033
0.7872	Intermediate Similarity	NPC471139
0.7868	Intermediate Similarity	NPC4242
0.7868	Intermediate Similarity	NPC48929

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC114927 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	197
0.1-0.2	767
0.2-0.3	1199
0.3-0.4	3003
0.4-0.5	2423
0.5-0.6	1337
0.6-0.7	224
0.7-0.8	11
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
0.7328	Intermediate Similarity	NPD7741	Discontinued
0.7266	Intermediate Similarity	NPD7094	Approved
0.7266	Intermediate Similarity	NPD6858	Approved
0.726	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD4198	Discontinued
0.7095	Intermediate Similarity	NPD7236	Approved
0.7092	Intermediate Similarity	NPD7961	Discontinued
0.709	Intermediate Similarity	NPD5125	Phase 3
0.709	Intermediate Similarity	NPD5126	Approved
0.7071	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD7798	Approved
0.6959	Remote Similarity	NPD8166	Discontinued
0.6954	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD8127	Discontinued
0.6914	Remote Similarity	NPD7799	Discontinued
0.6912	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD7239	Suspended
0.6786	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7266	Discontinued
0.6746	Remote Similarity	NPD8434	Phase 2
0.6726	Remote Similarity	NPD8407	Phase 2
0.672	Remote Similarity	NPD6648	Approved
0.6713	Remote Similarity	NPD7008	Discontinued
0.6693	Remote Similarity	NPD6647	Phase 2
0.6667	Remote Similarity	NPD8361	Approved
0.6667	Remote Similarity	NPD8360	Approved
0.6667	Remote Similarity	NPD8435	Approved
0.6667	Remote Similarity	NPD6685	Approved
0.6647	Remote Similarity	NPD8368	Discontinued
0.6641	Remote Similarity	NPD5909	Discontinued
0.6641	Remote Similarity	NPD2067	Discontinued
0.664	Remote Similarity	NPD5926	Approved
0.6618	Remote Similarity	NPD7516	Approved
0.6618	Remote Similarity	NPD7610	Discontinued
0.6591	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6582	Remote Similarity	NPD37	Approved
0.6579	Remote Similarity	NPD6190	Approved
0.6573	Remote Similarity	NPD5736	Approved
0.6571	Remote Similarity	NPD6637	Approved
0.6567	Remote Similarity	NPD4869	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD4967	Phase 2
0.6562	Remote Similarity	NPD4965	Approved
0.6562	Remote Similarity	NPD4966	Approved
0.655	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD7328	Approved
0.6544	Remote Similarity	NPD7327	Approved
0.6534	Remote Similarity	NPD8485	Approved
0.6519	Remote Similarity	NPD2629	Approved
0.6516	Remote Similarity	NPD6273	Approved
0.6503	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD6234	Discontinued
0.6467	Remote Similarity	NPD5844	Phase 1
0.6463	Remote Similarity	NPD4140	Approved
0.6462	Remote Similarity	NPD5048	Discontinued
0.646	Remote Similarity	NPD7058	Phase 2
0.646	Remote Similarity	NPD7057	Phase 3
0.6444	Remote Similarity	NPD6010	Discontinued
0.6443	Remote Similarity	NPD7097	Phase 1
0.6442	Remote Similarity	NPD5494	Approved
0.6438	Remote Similarity	NPD3764	Approved
0.6434	Remote Similarity	NPD5765	Approved
0.6425	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6424	Remote Similarity	NPD5762	Approved
0.6424	Remote Similarity	NPD5763	Approved
0.6414	Remote Similarity	NPD7055	Discontinued
0.6412	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD5327	Phase 3
0.6407	Remote Similarity	NPD7228	Approved
0.6406	Remote Similarity	NPD5344	Discontinued
0.6405	Remote Similarity	NPD4628	Phase 3
0.6405	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6403	Remote Similarity	NPD7503	Approved
0.6403	Remote Similarity	NPD8378	Approved
0.6403	Remote Similarity	NPD8379	Approved
0.6403	Remote Similarity	NPD8296	Approved
0.6403	Remote Similarity	NPD8335	Approved
0.6403	Remote Similarity	NPD5691	Approved
0.6403	Remote Similarity	NPD8380	Approved
0.64	Remote Similarity	NPD6049	Phase 2
0.64	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6397	Remote Similarity	NPD5951	Approved
0.6395	Remote Similarity	NPD6663	Approved
0.6395	Remote Similarity	NPD8032	Phase 2
0.6392	Remote Similarity	NPD7458	Discontinued
0.6378	Remote Similarity	NPD7638	Approved
0.6377	Remote Similarity	NPD6065	Approved
0.637	Remote Similarity	NPD7095	Approved
0.6364	Remote Similarity	NPD1282	Approved
0.6358	Remote Similarity	NPD8150	Discontinued
0.6357	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD8294	Approved
0.6331	Remote Similarity	NPD8377	Approved
0.6328	Remote Similarity	NPD7639	Approved
0.6328	Remote Similarity	NPD7640	Approved
0.6319	Remote Similarity	NPD3094	Phase 2
0.6316	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6316	Remote Similarity	NPD2182	Approved
0.6316	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6309	Remote Similarity	NPD5124	Phase 1
0.6307	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6299	Remote Similarity	NPD7003	Approved
0.6296	Remote Similarity	NPD6912	Phase 3
0.6286	Remote Similarity	NPD8033	Approved
0.6269	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6268	Remote Similarity	NPD6287	Discontinued
0.6266	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6258	Remote Similarity	NPD7768	Phase 2
0.6257	Remote Similarity	NPD7240	Approved
0.625	Remote Similarity	NPD2438	Suspended
0.6242	Remote Similarity	NPD4060	Phase 1
0.6241	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.6235	Remote Similarity	NPD7819	Suspended
0.6235	Remote Similarity	NPD8455	Phase 2
0.6234	Remote Similarity	NPD6674	Discontinued
0.6233	Remote Similarity	NPD7084	Phase 3
0.6232	Remote Similarity	NPD3317	Approved
0.623	Remote Similarity	NPD7497	Discontinued
0.6222	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.622	Remote Similarity	NPD1989	Approved
0.6216	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.62	Remote Similarity	NPD5735	Approved
0.62	Remote Similarity	NPD6355	Discontinued
0.6198	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.619	Remote Similarity	NPD4481	Phase 3
0.619	Remote Similarity	NPD4908	Phase 1
0.6185	Remote Similarity	NPD8312	Approved
0.6185	Remote Similarity	NPD8313	Approved
0.6184	Remote Similarity	NPD3748	Approved
0.6183	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD7876	Discontinued
0.6178	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD969	Suspended
0.6174	Remote Similarity	NPD7713	Phase 3
0.6174	Remote Similarity	NPD7715	Approved
0.6174	Remote Similarity	NPD7714	Approved
0.617	Remote Similarity	NPD5585	Approved
0.6165	Remote Similarity	NPD5705	Approved
0.6165	Remote Similarity	NPD5706	Approved
0.6165	Remote Similarity	NPD5704	Approved
0.6159	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6154	Remote Similarity	NPD7473	Discontinued
0.6154	Remote Similarity	NPD3705	Approved
0.6154	Remote Similarity	NPD1611	Approved
0.6154	Remote Similarity	NPD3092	Approved
0.6149	Remote Similarity	NPD6599	Discontinued
0.6148	Remote Similarity	NPD5235	Approved
0.6148	Remote Similarity	NPD5236	Approved
0.6148	Remote Similarity	NPD5240	Approved
0.6148	Remote Similarity	NPD5237	Approved
0.6148	Remote Similarity	NPD5239	Approved
0.6144	Remote Similarity	NPD5408	Approved
0.6144	Remote Similarity	NPD5404	Approved
0.6144	Remote Similarity	NPD5406	Approved
0.6144	Remote Similarity	NPD5405	Approved
0.6138	Remote Similarity	NPD8651	Approved
0.6135	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD2979	Phase 3
0.6131	Remote Similarity	NPD5535	Approved
0.6127	Remote Similarity	NPD7549	Discontinued
0.6127	Remote Similarity	NPD4626	Approved
0.6127	Remote Similarity	NPD3095	Discontinued
0.6124	Remote Similarity	NPD4225	Approved
0.6122	Remote Similarity	NPD2861	Phase 2
0.6119	Remote Similarity	NPD1358	Approved
0.6118	Remote Similarity	NPD41	Approved
0.6118	Remote Similarity	NPD5886	Approved
0.6108	Remote Similarity	NPD7199	Phase 2
0.6107	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6099	Remote Similarity	NPD3091	Approved
0.6093	Remote Similarity	NPD3657	Discovery
0.609	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.609	Remote Similarity	NPD7982	Clinical (unspecified phase)
0.609	Remote Similarity	NPD4110	Phase 3
0.6087	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5283	Phase 1
0.6084	Remote Similarity	NPD3496	Discontinued
0.608	Remote Similarity	NPD3672	Approved
0.608	Remote Similarity	NPD3673	Approved
0.6077	Remote Similarity	NPD2066	Phase 3
0.6077	Remote Similarity	NPD1238	Approved
0.6074	Remote Similarity	NPD6831	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD7229	Phase 3
0.6071	Remote Similarity	NPD4230	Clinical (unspecified phase)
0.6071	Remote Similarity	NPD6232	Discontinued
0.6067	Remote Similarity	NPD6233	Phase 2
0.6063	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6063	Remote Similarity	NPD7900	Approved
0.6063	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD1930	Approved
0.6061	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6061	Remote Similarity	NPD1929	Approved
0.6056	Remote Similarity	NPD3025	Approved
0.6056	Remote Similarity	NPD3024	Approved

Structure

NPC114927 OpenBabel07101718192D 42 46 0 0 1 0 0 0 0 0999 V2000 0.7133 2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -2.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -2.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8269 -6.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -3.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 -6.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 -5.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -2.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 -5.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -4.7530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -3.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.3560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5793 -1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -1.7241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -4.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 0.6359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3369 0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4734 -0.1731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0689 0.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 -1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.0842 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0896 0.9960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4453 -1.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 1.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -1.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -1.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -0.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.1480 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 25 2 0 0 0 0 13 25 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 27 1 0 0 0 0 23 35 1 6 0 0 0 24 36 2 0 0 0 0 24 39 1 0 0 0 0 27 21 1 6 0 0 0 27 33 1 0 0 0 0 28 32 1 0 0 0 0 28 40 1 6 0 0 0 29 34 1 1 0 0 0 29 41 1 0 0 0 0 30 37 2 0 0 0 0 30 40 1 0 0 0 0 31 38 2 0 0 0 0 31 41 1 0 0 0 0 32 34 1 6 0 0 0 32 39 1 0 0 0 0 33 42 1 0 0 0 0 34 35 1 1 0 0 0 35 22 1 6 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3609590
ZINC

Physicochemical Properties

Molecular Weight:	572.28
ALogP:	1.1358
MLogP:	4.54
XLogP:	11.058
# Rotatable Bonds:	15
Polar Surface Area:	88.13
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	42

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