NPASS Natural Product

Natural Product: NPC474843

Natural Product ID:	NPC474843
Common Name:	Hyperxanthone D
IUPAC Name:	2,6,8-trihydroxy-1-(2-hydroxy-3-methylbut-3-enyl)xanthen-9-one
Synonyms:	Hyperxanthone D
Molecular Formula:	C18H16O6
Standard InCHIKey:	YBIZIJLYKSWSGG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O6/c1-8(2)12(21)7-10-11(20)3-4-14-16(10)18(23)17-13(22)5-9(19)6-15(17)24-14/h3-6,12,19-22H,1,7H2,2H3
Canonical SMILES:	Oc1cc(O)c2c(c1)oc1c(c2=O)c(CC(C(=C)C)O)c(cc1)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
NPO11713	Hypericum scabrum	Species	Hypericaceae	Eukaryota		Uzbekistan		PMID[15568778]

Biological Activity

Activity Type	# Activity
IC50	2
Others	2

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	43	%	20795741
NPT81	Cell Line	A549	Homo sapiens	IC50	>	20000	ug/ml	18303847
NPT83	Cell Line	MCF7	Homo sapiens	Inhibition	=	34	%	19902967
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	20000	ug/ml	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 NPC474843 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	282
0.1-0.2	1135
0.2-0.3	2111
0.3-0.4	5119
0.4-0.5	7886
0.5-0.6	2765
0.6-0.7	3465
0.7-0.8	4210
0.8-0.85	1854
0.85-0.9	1744
0.9-0.95	315
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9592	High Similarity	NPC227122
0.9536	High Similarity	NPC329091
0.953	High Similarity	NPC135522
0.9459	High Similarity	NPC37348
0.9408	High Similarity	NPC186113
0.94	High Similarity	NPC280530
0.94	High Similarity	NPC178964
0.94	High Similarity	NPC95842
0.9392	High Similarity	NPC266499
0.9384	High Similarity	NPC311144
0.9379	High Similarity	NPC310340
0.9379	High Similarity	NPC73028
0.9338	High Similarity	NPC37392
0.9338	High Similarity	NPC67396
0.9329	High Similarity	NPC202595
0.9324	High Similarity	NPC106328
0.9324	High Similarity	NPC186397
0.9324	High Similarity	NPC35150
0.9324	High Similarity	NPC37135
0.932	High Similarity	NPC24136
0.932	High Similarity	NPC472629
0.932	High Similarity	NPC187282
0.932	High Similarity	NPC299011
0.932	High Similarity	NPC290133
0.9315	High Similarity	NPC113770
0.9286	High Similarity	NPC474186
0.9286	High Similarity	NPC96031
0.9286	High Similarity	NPC474187
0.9276	High Similarity	NPC24640
0.9272	High Similarity	NPC89474
0.9267	High Similarity	NPC232645
0.9267	High Similarity	NPC72958
0.9262	High Similarity	NPC223988
0.9257	High Similarity	NPC308200
0.9252	High Similarity	NPC303185
0.9252	High Similarity	NPC124780
0.9252	High Similarity	NPC87486
0.9252	High Similarity	NPC470890
0.9252	High Similarity	NPC184649
0.9247	High Similarity	NPC169479
0.9247	High Similarity	NPC159855
0.9241	High Similarity	NPC275734
0.9241	High Similarity	NPC110228
0.9241	High Similarity	NPC188243
0.9241	High Similarity	NPC182421
0.9241	High Similarity	NPC6407
0.9236	High Similarity	NPC225419
0.9226	High Similarity	NPC472402
0.9226	High Similarity	NPC473961
0.9221	High Similarity	NPC475886
0.9221	High Similarity	NPC321399
0.9221	High Similarity	NPC471976
0.9221	High Similarity	NPC474287
0.9216	High Similarity	NPC196448
0.9216	High Similarity	NPC475267
0.9216	High Similarity	NPC300727
0.9216	High Similarity	NPC474836
0.9216	High Similarity	NPC241904
0.9216	High Similarity	NPC474208
0.9216	High Similarity	NPC48208
0.9216	High Similarity	NPC181960
0.9216	High Similarity	NPC156057
0.9216	High Similarity	NPC162869
0.9216	High Similarity	NPC477833
0.9216	High Similarity	NPC165977
0.9216	High Similarity	NPC217677
0.9211	High Similarity	NPC166054
0.9211	High Similarity	NPC472909
0.9211	High Similarity	NPC55662
0.9205	High Similarity	NPC281272
0.9205	High Similarity	NPC87708
0.92	High Similarity	NPC472633
0.92	High Similarity	NPC470107
0.9195	High Similarity	NPC39195
0.9195	High Similarity	NPC145467
0.9189	High Similarity	NPC469758
0.9178	High Similarity	NPC49108
0.9172	High Similarity	NPC265871
0.9172	High Similarity	NPC329203
0.9172	High Similarity	NPC150648
0.9172	High Similarity	NPC225153
0.9172	High Similarity	NPC274784
0.9172	High Similarity	NPC222342
0.9172	High Similarity	NPC310135
0.9172	High Similarity	NPC20709
0.9172	High Similarity	NPC140890
0.9167	High Similarity	NPC475985
0.9167	High Similarity	NPC197168
0.9167	High Similarity	NPC7483
0.9161	High Similarity	NPC475883
0.9161	High Similarity	NPC3629
0.9161	High Similarity	NPC474351
0.9161	High Similarity	NPC32694
0.9156	High Similarity	NPC210459
0.9156	High Similarity	NPC476242
0.915	High Similarity	NPC235165
0.915	High Similarity	NPC255106
0.915	High Similarity	NPC142339
0.915	High Similarity	NPC164427
0.915	High Similarity	NPC274730
0.9145	High Similarity	NPC472915
0.9139	High Similarity	NPC202157
0.9139	High Similarity	NPC473131
0.9139	High Similarity	NPC117579
0.9139	High Similarity	NPC470675
0.9139	High Similarity	NPC204515
0.9133	High Similarity	NPC10027
0.9133	High Similarity	NPC471114
0.9133	High Similarity	NPC65775
0.9128	High Similarity	NPC10990
0.9128	High Similarity	NPC300988
0.9128	High Similarity	NPC259632
0.9128	High Similarity	NPC71055
0.9122	High Similarity	NPC469764
0.9122	High Similarity	NPC224714
0.9122	High Similarity	NPC271288
0.9116	High Similarity	NPC66515
0.9116	High Similarity	NPC107572
0.9116	High Similarity	NPC37496
0.9116	High Similarity	NPC78
0.9116	High Similarity	NPC166482
0.9116	High Similarity	NPC306829
0.9116	High Similarity	NPC161506
0.9116	High Similarity	NPC40833
0.9116	High Similarity	NPC76338
0.9116	High Similarity	NPC177354
0.9116	High Similarity	NPC202981
0.9116	High Similarity	NPC125855
0.9116	High Similarity	NPC167624
0.9116	High Similarity	NPC166934
0.9116	High Similarity	NPC194432
0.9116	High Similarity	NPC148757
0.9116	High Similarity	NPC265040
0.9116	High Similarity	NPC1089
0.9116	High Similarity	NPC328164
0.9116	High Similarity	NPC228504
0.9116	High Similarity	NPC10937
0.9116	High Similarity	NPC220998
0.9116	High Similarity	NPC32739
0.9116	High Similarity	NPC227579
0.9116	High Similarity	NPC296917
0.9116	High Similarity	NPC76372
0.9116	High Similarity	NPC324436
0.9116	High Similarity	NPC64915
0.9116	High Similarity	NPC223500
0.9116	High Similarity	NPC324134
0.9116	High Similarity	NPC182852
0.9114	High Similarity	NPC117854
0.9114	High Similarity	NPC477154
0.9114	High Similarity	NPC6588
0.911	High Similarity	NPC129853
0.911	High Similarity	NPC145673
0.911	High Similarity	NPC76445
0.911	High Similarity	NPC284550
0.9108	High Similarity	NPC25361
0.9108	High Similarity	NPC473286
0.9108	High Similarity	NPC326520
0.9103	High Similarity	NPC229632
0.9103	High Similarity	NPC472964
0.9097	High Similarity	NPC14353
0.9097	High Similarity	NPC472902
0.9097	High Similarity	NPC45146
0.9097	High Similarity	NPC228785
0.9097	High Similarity	NPC299436
0.9097	High Similarity	NPC235018
0.9097	High Similarity	NPC263449
0.9097	High Similarity	NPC36217
0.9097	High Similarity	NPC56085
0.9091	High Similarity	NPC470402
0.9091	High Similarity	NPC210084
0.9091	High Similarity	NPC472914
0.9091	High Similarity	NPC99597
0.9091	High Similarity	NPC236796
0.9091	High Similarity	NPC245758
0.9091	High Similarity	NPC472911
0.9091	High Similarity	NPC44199
0.9091	High Similarity	NPC472910
0.9091	High Similarity	NPC469584
0.9091	High Similarity	NPC96167
0.9091	High Similarity	NPC222814
0.9091	High Similarity	NPC472913
0.9085	High Similarity	NPC31018
0.9085	High Similarity	NPC175192
0.9085	High Similarity	NPC321779
0.9085	High Similarity	NPC255807
0.9079	High Similarity	NPC154683
0.9079	High Similarity	NPC207624
0.9079	High Similarity	NPC40356
0.9073	High Similarity	NPC338131
0.9073	High Similarity	NPC101957
0.9073	High Similarity	NPC120105
0.9073	High Similarity	NPC29777
0.9073	High Similarity	NPC295036
0.9073	High Similarity	NPC62042
0.9073	High Similarity	NPC471115
0.9067	High Similarity	NPC218569
0.906	High Similarity	NPC196114
0.9054	High Similarity	NPC175504
0.9054	High Similarity	NPC150408
0.9054	High Similarity	NPC85162

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474843 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	289
0.1-0.2	881
0.2-0.3	1448
0.3-0.4	2440
0.4-0.5	2083
0.5-0.6	1190
0.6-0.7	576
0.7-0.8	191
0.8-0.85	44
0.85-0.9	16
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9034	High Similarity	NPD1552	Clinical (unspecified phase)
0.9034	High Similarity	NPD1550	Clinical (unspecified phase)
0.902	High Similarity	NPD2393	Clinical (unspecified phase)
0.8973	High Similarity	NPD1549	Phase 2
0.8954	High Similarity	NPD1934	Approved
0.8896	High Similarity	NPD7819	Suspended
0.8896	High Similarity	NPD2801	Approved
0.8867	High Similarity	NPD4378	Clinical (unspecified phase)
0.8797	High Similarity	NPD6959	Discontinued
0.8718	High Similarity	NPD8443	Clinical (unspecified phase)
0.8707	High Similarity	NPD2796	Approved
0.8701	High Similarity	NPD4380	Phase 2
0.8639	High Similarity	NPD1510	Phase 2
0.8634	High Similarity	NPD6166	Phase 2
0.8634	High Similarity	NPD6167	Clinical (unspecified phase)
0.8634	High Similarity	NPD6168	Clinical (unspecified phase)
0.8616	High Similarity	NPD5494	Approved
0.8608	High Similarity	NPD4381	Clinical (unspecified phase)
0.8553	High Similarity	NPD1511	Approved
0.8493	Intermediate Similarity	NPD1240	Approved
0.8491	Intermediate Similarity	NPD7075	Discontinued
0.8476	Intermediate Similarity	NPD5844	Phase 1
0.8467	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD1512	Approved
0.8428	Intermediate Similarity	NPD3882	Suspended
0.8424	Intermediate Similarity	NPD7074	Phase 3
0.8418	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8415	Intermediate Similarity	NPD3818	Discontinued
0.8408	Intermediate Similarity	NPD7411	Suspended
0.8383	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8378	Intermediate Similarity	NPD1607	Approved
0.8377	Intermediate Similarity	NPD2532	Approved
0.8377	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8377	Intermediate Similarity	NPD2534	Approved
0.8377	Intermediate Similarity	NPD2533	Approved
0.8375	Intermediate Similarity	NPD3749	Approved
0.8365	Intermediate Similarity	NPD5402	Approved
0.8364	Intermediate Similarity	NPD7054	Approved
0.8355	Intermediate Similarity	NPD3750	Approved
0.8313	Intermediate Similarity	NPD7472	Approved
0.8313	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD6232	Discontinued
0.8263	Intermediate Similarity	NPD6797	Phase 2
0.8253	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD3817	Phase 2
0.8242	Intermediate Similarity	NPD7473	Discontinued
0.8239	Intermediate Similarity	NPD6801	Discontinued
0.8214	Intermediate Similarity	NPD7251	Discontinued
0.8212	Intermediate Similarity	NPD2935	Discontinued
0.8194	Intermediate Similarity	NPD6799	Approved
0.8182	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD2800	Approved
0.8166	Intermediate Similarity	NPD7808	Phase 3
0.8113	Intermediate Similarity	NPD6599	Discontinued
0.8107	Intermediate Similarity	NPD6559	Discontinued
0.8092	Intermediate Similarity	NPD6100	Approved
0.8092	Intermediate Similarity	NPD6099	Approved
0.8086	Intermediate Similarity	NPD7768	Phase 2
0.805	Intermediate Similarity	NPD3226	Approved
0.8039	Intermediate Similarity	NPD2346	Discontinued
0.8026	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD3748	Approved
0.8	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD3751	Discontinued
0.7974	Intermediate Similarity	NPD1551	Phase 2
0.7963	Intermediate Similarity	NPD1465	Phase 2
0.7952	Intermediate Similarity	NPD3787	Discontinued
0.7941	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7925	Intermediate Similarity	NPD5403	Approved
0.7922	Intermediate Similarity	NPD2344	Approved
0.7885	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD4628	Phase 3
0.7852	Intermediate Similarity	NPD4908	Phase 1
0.7849	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD7390	Discontinued
0.7844	Intermediate Similarity	NPD5710	Approved
0.7844	Intermediate Similarity	NPD5711	Approved
0.7812	Intermediate Similarity	NPD920	Approved
0.7799	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD5401	Approved
0.7792	Intermediate Similarity	NPD2799	Discontinued
0.7791	Intermediate Similarity	NPD6844	Discontinued
0.7785	Intermediate Similarity	NPD2861	Phase 2
0.7784	Intermediate Similarity	NPD1247	Approved
0.7763	Intermediate Similarity	NPD1613	Approved
0.7763	Intermediate Similarity	NPD943	Approved
0.7763	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7748	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD1610	Phase 2
0.774	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD5953	Discontinued
0.7722	Intermediate Similarity	NPD2309	Approved
0.7719	Intermediate Similarity	NPD7286	Phase 2
0.7716	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD4363	Phase 3
0.7709	Intermediate Similarity	NPD4360	Phase 2
0.7701	Intermediate Similarity	NPD8312	Approved
0.7701	Intermediate Similarity	NPD8313	Approved
0.7692	Intermediate Similarity	NPD6782	Approved
0.7692	Intermediate Similarity	NPD6778	Approved
0.7692	Intermediate Similarity	NPD6779	Approved
0.7692	Intermediate Similarity	NPD6776	Approved
0.7692	Intermediate Similarity	NPD3926	Phase 2
0.7692	Intermediate Similarity	NPD6777	Approved
0.7692	Intermediate Similarity	NPD6780	Approved
0.7692	Intermediate Similarity	NPD6781	Approved
0.7688	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD4625	Phase 3
0.7677	Intermediate Similarity	NPD7033	Discontinued
0.7662	Intermediate Similarity	NPD6651	Approved
0.7658	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7229	Phase 3
0.7632	Intermediate Similarity	NPD2313	Discontinued
0.7596	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD1243	Approved
0.7584	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD37	Approved
0.7574	Intermediate Similarity	NPD7199	Phase 2
0.7568	Intermediate Similarity	NPD7698	Approved
0.7568	Intermediate Similarity	NPD7696	Phase 3
0.7568	Intermediate Similarity	NPD7697	Approved
0.7568	Intermediate Similarity	NPD7435	Discontinued
0.7564	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD4965	Approved
0.7545	Intermediate Similarity	NPD4966	Approved
0.7545	Intermediate Similarity	NPD4967	Phase 2
0.7533	Intermediate Similarity	NPD1470	Approved
0.7533	Intermediate Similarity	NPD1203	Approved
0.7527	Intermediate Similarity	NPD7871	Phase 2
0.7527	Intermediate Similarity	NPD7870	Phase 2
0.7516	Intermediate Similarity	NPD3268	Approved
0.7515	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1201	Approved
0.75	Intermediate Similarity	NPD6832	Phase 2
0.7484	Intermediate Similarity	NPD230	Phase 1
0.7484	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2798	Approved
0.7474	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD7783	Phase 2
0.7472	Intermediate Similarity	NPD8434	Phase 2
0.7472	Intermediate Similarity	NPD8150	Discontinued
0.7466	Intermediate Similarity	NPD1548	Phase 1
0.7456	Intermediate Similarity	NPD919	Approved
0.7456	Intermediate Similarity	NPD6234	Discontinued
0.7451	Intermediate Similarity	NPD3027	Phase 3
0.745	Intermediate Similarity	NPD1608	Approved
0.7434	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD5760	Phase 2
0.7425	Intermediate Similarity	NPD5761	Phase 2
0.7423	Intermediate Similarity	NPD6273	Approved
0.7419	Intermediate Similarity	NPD6823	Phase 2
0.7418	Intermediate Similarity	NPD6534	Approved
0.7418	Intermediate Similarity	NPD6535	Approved
0.7417	Intermediate Similarity	NPD2797	Approved
0.7407	Intermediate Similarity	NPD7701	Phase 2
0.7403	Intermediate Similarity	NPD3764	Approved
0.7403	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD4749	Approved
0.7389	Intermediate Similarity	NPD4287	Approved
0.7384	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD4288	Approved
0.7378	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD4361	Phase 2
0.7377	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD5124	Phase 1
0.7372	Intermediate Similarity	NPD447	Suspended
0.7372	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD8151	Discontinued
0.7358	Intermediate Similarity	NPD1471	Phase 3
0.7356	Intermediate Similarity	NPD7228	Approved
0.7333	Intermediate Similarity	NPD1653	Approved
0.7333	Intermediate Similarity	NPD9717	Approved
0.733	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7874	Approved
0.7318	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7700	Phase 2
0.7297	Intermediate Similarity	NPD7699	Phase 2
0.7296	Intermediate Similarity	NPD5408	Approved
0.7296	Intermediate Similarity	NPD5404	Approved
0.7296	Intermediate Similarity	NPD5406	Approved
0.7296	Intermediate Similarity	NPD5405	Approved
0.7292	Intermediate Similarity	NPD7801	Approved
0.729	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7284	Intermediate Similarity	NPD6190	Approved
0.7267	Intermediate Similarity	NPD2654	Approved
0.7267	Intermediate Similarity	NPD422	Phase 1
0.7248	Intermediate Similarity	NPD17	Approved
0.7244	Intermediate Similarity	NPD6233	Phase 2
0.7243	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7233	Intermediate Similarity	NPD4308	Phase 3
0.7219	Intermediate Similarity	NPD3972	Approved
0.7205	Intermediate Similarity	NPD2424	Discontinued
0.7197	Intermediate Similarity	NPD4060	Phase 1
0.7195	Intermediate Similarity	NPD6143	Clinical (unspecified phase)

Structure

NPC474843 OpenBabel07101719242D 24 26 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11450273
ChEMBL	CHEMBL484836
ZINC

Physicochemical Properties

Molecular Weight:	328.09
ALogP:	-1.0932
MLogP:	2.78
XLogP:	0.521
# Rotatable Bonds:	8
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	24

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