NPASS Natural Product

Natural Product: NPC3072

Natural Product ID:	NPC3072
Common Name:	Deangeloylschisantherin F
IUPAC Name:
Synonyms:	Deangeloylschisantherin F
Molecular Formula:	C22H28O7
Standard InCHIKey:	MRKYWHWCKKOXEB-YRUZYCQGSA-N
Standard InCHI:	InChI=1S/C22H28O7/c1-10-7-12-8-15(26-3)21(28-5)19(25)16(12)17-13(18(24)11(10)2)9-14(23)20(27-4)22(17)29-6/h8-11,18,23-25H,7H2,1-6H3/t10-,11-,18+/m1/s1
Canonical SMILES:	COc1cc2C[C@@H](C)[C@@H](C)[C@@H](c3c(c2c(c1OC)O)c(OC)c(c(c3)O)OC)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
NPO18146	Kadsura angustifolia	Species	Schisandraceae	Eukaryota	Stems	Honghe Prefecture of Yunnan Province, China	2005-OCT	PMID[18278869]

Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ratio	=	1.41		DrugMatrix in vivo data: Biochemistry
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	280870	nM	DrugMatrix in vitro pharmacology data
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	198810	nM	19754128

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 NPC3072 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	302
0.1-0.2	1143
0.2-0.3	2647
0.3-0.4	6667
0.4-0.5	6700
0.5-0.6	2536
0.6-0.7	4851
0.7-0.8	4677
0.8-0.85	725
0.85-0.9	494
0.9-0.95	129
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC301765
1.0	High Similarity	NPC86605
1.0	High Similarity	NPC156948
1.0	High Similarity	NPC46277
0.9923	High Similarity	NPC133025
0.9773	High Similarity	NPC471183
0.9769	High Similarity	NPC188378
0.9769	High Similarity	NPC56764
0.9769	High Similarity	NPC7515
0.9769	High Similarity	NPC289258
0.9769	High Similarity	NPC469659
0.9769	High Similarity	NPC276026
0.9769	High Similarity	NPC206737
0.9769	High Similarity	NPC555
0.9695	High Similarity	NPC240279
0.9695	High Similarity	NPC55239
0.9695	High Similarity	NPC180602
0.9695	High Similarity	NPC214853
0.9489	High Similarity	NPC110763
0.9489	High Similarity	NPC189239
0.9489	High Similarity	NPC197352
0.9489	High Similarity	NPC166506
0.9485	High Similarity	NPC469630
0.942	High Similarity	NPC474054
0.9416	High Similarity	NPC73467
0.9416	High Similarity	NPC87883
0.9416	High Similarity	NPC121661
0.9398	High Similarity	NPC256262
0.9389	High Similarity	NPC474017
0.9333	High Similarity	NPC6300
0.9333	High Similarity	NPC230124
0.9333	High Similarity	NPC114171
0.9333	High Similarity	NPC184613
0.9318	High Similarity	NPC102256
0.9313	High Similarity	NPC126836
0.9281	High Similarity	NPC154971
0.9281	High Similarity	NPC252286
0.927	High Similarity	NPC470917
0.927	High Similarity	NPC230538
0.927	High Similarity	NPC184641
0.927	High Similarity	NPC229172
0.927	High Similarity	NPC36531
0.927	High Similarity	NPC103637
0.927	High Similarity	NPC184684
0.927	High Similarity	NPC133934
0.9248	High Similarity	NPC32778
0.9242	High Similarity	NPC184928
0.9242	High Similarity	NPC141493
0.9237	High Similarity	NPC170844
0.9237	High Similarity	NPC476968
0.9237	High Similarity	NPC212015
0.9203	High Similarity	NPC324962
0.9185	High Similarity	NPC143139
0.9185	High Similarity	NPC202846
0.9179	High Similarity	NPC209199
0.9179	High Similarity	NPC326095
0.9179	High Similarity	NPC125649
0.9179	High Similarity	NPC244983
0.9179	High Similarity	NPC287745
0.9173	High Similarity	NPC6451
0.9173	High Similarity	NPC175067
0.9173	High Similarity	NPC204215
0.916	High Similarity	NPC98631
0.916	High Similarity	NPC149008
0.916	High Similarity	NPC470213
0.916	High Similarity	NPC206615
0.916	High Similarity	NPC283114
0.916	High Similarity	NPC154866
0.916	High Similarity	NPC186843
0.916	High Similarity	NPC207702
0.9154	High Similarity	NPC76451
0.9137	High Similarity	NPC239254
0.9137	High Similarity	NPC172171
0.9111	High Similarity	NPC294884
0.9111	High Similarity	NPC108198
0.9111	High Similarity	NPC234333
0.9111	High Similarity	NPC158142
0.9111	High Similarity	NPC200557
0.9111	High Similarity	NPC47398
0.9111	High Similarity	NPC10314
0.9111	High Similarity	NPC260898
0.9111	High Similarity	NPC69029
0.9111	High Similarity	NPC313081
0.9104	High Similarity	NPC158331
0.9104	High Similarity	NPC475840
0.9098	High Similarity	NPC474356
0.9098	High Similarity	NPC232275
0.9098	High Similarity	NPC45715
0.9098	High Similarity	NPC12275
0.9085	High Similarity	NPC474393
0.9085	High Similarity	NPC474347
0.9084	High Similarity	NPC266555
0.9084	High Similarity	NPC82679
0.9084	High Similarity	NPC293054
0.9084	High Similarity	NPC159968
0.9084	High Similarity	NPC282000
0.9084	High Similarity	NPC165045
0.9084	High Similarity	NPC118533
0.9084	High Similarity	NPC169474
0.9084	High Similarity	NPC242032
0.9084	High Similarity	NPC246620
0.9084	High Similarity	NPC324112
0.9084	High Similarity	NPC236791
0.9084	High Similarity	NPC124452
0.9084	High Similarity	NPC127587
0.9084	High Similarity	NPC74817
0.9071	High Similarity	NPC475868
0.9058	High Similarity	NPC471389
0.9058	High Similarity	NPC87725
0.9058	High Similarity	NPC263261
0.9058	High Similarity	NPC311530
0.9051	High Similarity	NPC29868
0.9051	High Similarity	NPC79622
0.9051	High Similarity	NPC212942
0.9044	High Similarity	NPC472334
0.9044	High Similarity	NPC472336
0.9044	High Similarity	NPC248727
0.9044	High Similarity	NPC234952
0.9044	High Similarity	NPC306441
0.9044	High Similarity	NPC265433
0.9044	High Similarity	NPC16435
0.9044	High Similarity	NPC162659
0.9044	High Similarity	NPC270456
0.9037	High Similarity	NPC160697
0.903	High Similarity	NPC14224
0.903	High Similarity	NPC161958
0.903	High Similarity	NPC253105
0.903	High Similarity	NPC201587
0.9023	High Similarity	NPC143483
0.9023	High Similarity	NPC224157
0.9023	High Similarity	NPC192687
0.9023	High Similarity	NPC311680
0.9023	High Similarity	NPC299221
0.9023	High Similarity	NPC51840
0.9023	High Similarity	NPC234488
0.9021	High Similarity	NPC470916
0.9015	High Similarity	NPC472968
0.9015	High Similarity	NPC28765
0.9008	High Similarity	NPC103823
0.9008	High Similarity	NPC214406
0.9008	High Similarity	NPC44748
0.9008	High Similarity	NPC28730
0.9008	High Similarity	NPC78974
0.9008	High Similarity	NPC223953
0.9008	High Similarity	NPC223136
0.9008	High Similarity	NPC18924
0.9	High Similarity	NPC473108
0.8986	High Similarity	NPC266650
0.8986	High Similarity	NPC12668
0.8986	High Similarity	NPC309124
0.8986	High Similarity	NPC254759
0.8986	High Similarity	NPC308768
0.8986	High Similarity	NPC109240
0.8986	High Similarity	NPC184797
0.8986	High Similarity	NPC160283
0.8978	High Similarity	NPC474039
0.8978	High Similarity	NPC56329
0.8978	High Similarity	NPC242715
0.8978	High Similarity	NPC22902
0.8971	High Similarity	NPC112939
0.8971	High Similarity	NPC474206
0.8971	High Similarity	NPC99572
0.8971	High Similarity	NPC61946
0.8971	High Similarity	NPC141765
0.8971	High Similarity	NPC94750
0.8971	High Similarity	NPC121812
0.8971	High Similarity	NPC24490
0.8971	High Similarity	NPC112246
0.8971	High Similarity	NPC165155
0.8971	High Similarity	NPC241241
0.8971	High Similarity	NPC126409
0.8971	High Similarity	NPC34103
0.8971	High Similarity	NPC470356
0.8971	High Similarity	NPC472337
0.8966	High Similarity	NPC149735
0.8958	High Similarity	NPC475756
0.8955	High Similarity	NPC309787
0.8955	High Similarity	NPC470096
0.8955	High Similarity	NPC472597
0.8955	High Similarity	NPC15543
0.8955	High Similarity	NPC470095
0.8947	High Similarity	NPC58164
0.8947	High Similarity	NPC190144
0.8947	High Similarity	NPC10225
0.8947	High Similarity	NPC469951
0.8947	High Similarity	NPC469963
0.8939	High Similarity	NPC5428
0.8939	High Similarity	NPC252131
0.8931	High Similarity	NPC221077
0.8931	High Similarity	NPC265483
0.8931	High Similarity	NPC208950
0.8931	High Similarity	NPC299584
0.8931	High Similarity	NPC475169
0.8931	High Similarity	NPC82483
0.8931	High Similarity	NPC116907
0.8931	High Similarity	NPC17943
0.8931	High Similarity	NPC234400
0.8931	High Similarity	NPC60885
0.8931	High Similarity	NPC105925
0.8931	High Similarity	NPC203133

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC3072 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	880
0.2-0.3	1721
0.3-0.4	2760
0.4-0.5	1743
0.5-0.6	972
0.6-0.7	641
0.7-0.8	150
0.8-0.85	6
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9237	High Similarity	NPD3027	Phase 3
0.875	High Similarity	NPD1612	Clinical (unspecified phase)
0.875	High Similarity	NPD1613	Approved
0.8519	High Similarity	NPD1530	Clinical (unspecified phase)
0.8456	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD37	Approved
0.8085	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD3620	Phase 2
0.8065	Intermediate Similarity	NPD6234	Discontinued
0.8058	Intermediate Similarity	NPD4908	Phase 1
0.7986	Intermediate Similarity	NPD3018	Phase 2
0.7943	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD1610	Phase 2
0.7939	Intermediate Similarity	NPD5283	Phase 1
0.7935	Intermediate Similarity	NPD4965	Approved
0.7935	Intermediate Similarity	NPD4967	Phase 2
0.7935	Intermediate Similarity	NPD4966	Approved
0.7914	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD4625	Phase 3
0.7857	Intermediate Similarity	NPD1934	Approved
0.7826	Intermediate Similarity	NPD2982	Phase 2
0.7826	Intermediate Similarity	NPD7228	Approved
0.7826	Intermediate Similarity	NPD2983	Phase 2
0.7786	Intermediate Similarity	NPD228	Approved
0.777	Intermediate Similarity	NPD6674	Discontinued
0.7754	Intermediate Similarity	NPD2981	Phase 2
0.773	Intermediate Similarity	NPD2861	Phase 2
0.7708	Intermediate Similarity	NPD4060	Phase 1
0.7698	Intermediate Similarity	NPD4749	Approved
0.7698	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD3705	Approved
0.7662	Intermediate Similarity	NPD4005	Discontinued
0.7651	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1548	Phase 1
0.7634	Intermediate Similarity	NPD3021	Approved
0.7634	Intermediate Similarity	NPD3022	Approved
0.7625	Intermediate Similarity	NPD7199	Phase 2
0.7597	Intermediate Similarity	NPD1653	Approved
0.7595	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD6166	Phase 2
0.7593	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.758	Intermediate Similarity	NPD2801	Approved
0.7578	Intermediate Similarity	NPD6232	Discontinued
0.7571	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD5844	Phase 1
0.7547	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD7473	Discontinued
0.7517	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3882	Suspended
0.7468	Intermediate Similarity	NPD1465	Phase 2
0.7466	Intermediate Similarity	NPD2238	Phase 2
0.7434	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD5177	Phase 3
0.741	Intermediate Similarity	NPD7074	Phase 3
0.74	Intermediate Similarity	NPD3540	Phase 1
0.7394	Intermediate Similarity	NPD3818	Discontinued
0.7368	Intermediate Similarity	NPD3892	Phase 2
0.7368	Intermediate Similarity	NPD4750	Phase 3
0.7355	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7054	Approved
0.7338	Intermediate Similarity	NPD1511	Approved
0.7333	Intermediate Similarity	NPD3539	Phase 1
0.7329	Intermediate Similarity	NPD4055	Discovery
0.7321	Intermediate Similarity	NPD7240	Approved
0.732	Intermediate Similarity	NPD2677	Approved
0.7305	Intermediate Similarity	NPD1091	Approved
0.7305	Intermediate Similarity	NPD7472	Approved
0.7303	Intermediate Similarity	NPD3060	Approved
0.7285	Intermediate Similarity	NPD5763	Approved
0.7285	Intermediate Similarity	NPD5762	Approved
0.7285	Intermediate Similarity	NPD7266	Discontinued
0.7278	Intermediate Similarity	NPD4380	Phase 2
0.7273	Intermediate Similarity	NPD7124	Phase 2
0.7244	Intermediate Similarity	NPD1512	Approved
0.7237	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD1558	Phase 1
0.7222	Intermediate Similarity	NPD3094	Phase 2
0.7219	Intermediate Similarity	NPD6099	Approved
0.7219	Intermediate Similarity	NPD6100	Approved
0.7214	Intermediate Similarity	NPD1357	Approved
0.7211	Intermediate Similarity	NPD5109	Approved
0.7211	Intermediate Similarity	NPD5110	Phase 2
0.7211	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD5111	Phase 2
0.7205	Intermediate Similarity	NPD3817	Phase 2
0.7205	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6111	Discontinued
0.7181	Intermediate Similarity	NPD5735	Approved
0.7181	Intermediate Similarity	NPD3657	Discovery
0.7179	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD7157	Approved
0.717	Intermediate Similarity	NPD4678	Approved
0.717	Intermediate Similarity	NPD4675	Approved
0.7164	Intermediate Similarity	NPD2684	Approved
0.716	Intermediate Similarity	NPD6797	Phase 2
0.716	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD8651	Approved
0.7134	Intermediate Similarity	NPD5494	Approved
0.7125	Intermediate Similarity	NPD5090	Approved
0.7125	Intermediate Similarity	NPD5089	Approved
0.7118	Intermediate Similarity	NPD7251	Discontinued
0.7115	Intermediate Similarity	NPD4357	Discontinued
0.7107	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD846	Approved
0.7099	Intermediate Similarity	NPD940	Approved
0.7099	Intermediate Similarity	NPD2560	Approved
0.7099	Intermediate Similarity	NPD2563	Approved
0.7097	Intermediate Similarity	NPD5241	Discontinued
0.7097	Intermediate Similarity	NPD2219	Phase 1
0.7093	Intermediate Similarity	NPD8054	Approved
0.7093	Intermediate Similarity	NPD8053	Approved
0.7093	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD6959	Discontinued
0.709	Intermediate Similarity	NPD290	Approved
0.7086	Intermediate Similarity	NPD4536	Approved
0.7086	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD4538	Approved
0.708	Intermediate Similarity	NPD7843	Approved
0.7078	Intermediate Similarity	NPD4236	Phase 3
0.7078	Intermediate Similarity	NPD4237	Approved
0.7078	Intermediate Similarity	NPD1652	Phase 2
0.7076	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7076	Intermediate Similarity	NPD7808	Phase 3
0.7071	Intermediate Similarity	NPD5536	Phase 2
0.7067	Intermediate Similarity	NPD230	Phase 1
0.7067	Intermediate Similarity	NPD5124	Phase 1
0.7067	Intermediate Similarity	NPD6355	Discontinued
0.7067	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD27	Approved
0.7066	Intermediate Similarity	NPD2489	Approved
0.7063	Intermediate Similarity	NPD422	Phase 1
0.7063	Intermediate Similarity	NPD3092	Approved
0.705	Intermediate Similarity	NPD6671	Approved
0.7048	Intermediate Similarity	NPD3787	Discontinued
0.7042	Intermediate Similarity	NPD4626	Approved
0.7039	Intermediate Similarity	NPD1510	Phase 2
0.7037	Intermediate Similarity	NPD2977	Approved
0.7037	Intermediate Similarity	NPD2978	Approved
0.7034	Intermediate Similarity	NPD6696	Suspended
0.7032	Intermediate Similarity	NPD3750	Approved
0.7025	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD1242	Phase 1
0.702	Intermediate Similarity	NPD4097	Suspended
0.7014	Intermediate Similarity	NPD2233	Approved
0.7014	Intermediate Similarity	NPD2232	Approved
0.7014	Intermediate Similarity	NPD2230	Approved
0.7012	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4663	Approved
0.7006	Intermediate Similarity	NPD7212	Phase 2
0.7006	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD2969	Approved
0.7006	Intermediate Similarity	NPD7041	Phase 2
0.7006	Intermediate Similarity	NPD2970	Approved
0.7006	Intermediate Similarity	NPD7213	Phase 3
0.7	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1240	Approved
0.6987	Remote Similarity	NPD6190	Approved
0.6977	Remote Similarity	NPD7549	Discontinued
0.6962	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD2534	Approved
0.6962	Remote Similarity	NPD7447	Phase 1
0.6962	Remote Similarity	NPD2532	Approved
0.6962	Remote Similarity	NPD2533	Approved
0.6957	Remote Similarity	NPD7635	Approved
0.6954	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD3020	Approved
0.6946	Remote Similarity	NPD3051	Approved
0.6946	Remote Similarity	NPD7229	Phase 3
0.6936	Remote Similarity	NPD7312	Approved
0.6936	Remote Similarity	NPD4577	Approved
0.6936	Remote Similarity	NPD7310	Approved
0.6936	Remote Similarity	NPD4578	Approved
0.6936	Remote Similarity	NPD7311	Approved
0.6936	Remote Similarity	NPD7313	Approved
0.6933	Remote Similarity	NPD7819	Suspended
0.6933	Remote Similarity	NPD2674	Phase 3
0.6929	Remote Similarity	NPD709	Approved
0.6928	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD5588	Approved
0.6928	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD2156	Approved
0.6928	Remote Similarity	NPD5960	Phase 3
0.6928	Remote Similarity	NPD2154	Approved
0.6928	Remote Similarity	NPD2155	Approved
0.6923	Remote Similarity	NPD4628	Phase 3
0.6923	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4110	Phase 3
0.6923	Remote Similarity	NPD6331	Phase 2
0.6919	Remote Similarity	NPD6559	Discontinued
0.6918	Remote Similarity	NPD1283	Approved
0.6909	Remote Similarity	NPD7075	Discontinued
0.6908	Remote Similarity	NPD1607	Approved

Structure

NPC3072 OpenBabel07101718312D 29 31 0 0 1 0 0 0 0 0999 V2000 1.5902 -4.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -4.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 0.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 1.8715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 2.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -3.2745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2507 -3.2745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9045 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -0.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 -2.5895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 -0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 -2.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 0.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0267 -0.1835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 11 2 1 1 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 22 2 0 0 0 0 18 24 1 6 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44567626
ChEMBL	CHEMBL465892
ZINC

Physicochemical Properties

Molecular Weight:	404.18
ALogP:	-1.0505
MLogP:	3.11
XLogP:	1.644
# Rotatable Bonds:	13
Polar Surface Area:	97.61
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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