NPASS Natural Product

Natural Product: NPC9218

Natural Product ID:	NPC9218
Common Name:	Hypholomine B
IUPAC Name:	(2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one
Synonyms:	Hypholomine B
Molecular Formula:	C26H18O10
Standard InCHIKey:	CGMQDMKDINCGOB-NJYVMNEESA-N
Standard InCHI:	InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1
Canonical SMILES:	Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1ccc(c(c1)O)O)c1ccc(c(c1)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO32484	phellinus baumii	Species	Hymenochaetaceae	Eukaryota	PMID[20708931]
NPO32484	phellinus baumii	Species	Hymenochaetaceae	Eukaryota	PMID[26077494]
NPO17752	Mentha x piperita	Species	Lamiaceae	Eukaryota	UNPD*
NPO9049	Tanacetum parthenium	Species	Asteraceae	Eukaryota	UNPD*
NPO5654	Pleocarphus revolutus	NA	NA	NA	UNPD*
NPO25991	Commiphora mukul	Species	Burseraceae	Eukaryota	UNPD*

Biological Activity

Activity Type	# Activity
IC50	5
Others	3

Activity Type	# Activity
Cell Line	1
Individual Protein	5
Organism	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1100	Individual Protein	Enoyl-ACP reductase	Staphylococcus aureus	IC50	=	15300	nM	21316961
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	12300	nM	26077494
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	22900	nM	26077494
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	14600	nM	26077494
NPT493	Individual Protein	Neuraminidase	Influenza A virus	Ratio IC50	=	2.2		26077494
NPT616	Cell Line	MDCK	Canis lupus familiaris	CC50	>	100000	nM	26077494
NPT742	Organism	Influenza A virus	Influenza A virus	IC50	=	72800	nM	26077494
NPT2	Others	Unspecified		Ratio CC50/IC50	>	1.4		26077494

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 NPC9218 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	224
0.1-0.2	902
0.2-0.3	1918
0.3-0.4	4053
0.4-0.5	7394
0.5-0.6	4612
0.6-0.7	4857
0.7-0.8	6435
0.8-0.85	430
0.85-0.9	58
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9493	High Similarity	NPC183824
0.942	High Similarity	NPC285550
0.9236	High Similarity	NPC270268
0.9091	High Similarity	NPC1580
0.9078	High Similarity	NPC470130
0.9037	High Similarity	NPC318799
0.8978	High Similarity	NPC106406
0.8966	High Similarity	NPC32197
0.8921	High Similarity	NPC308976
0.8824	High Similarity	NPC285361
0.8815	High Similarity	NPC167463
0.8794	High Similarity	NPC191280
0.875	High Similarity	NPC64111
0.8732	High Similarity	NPC100675
0.8725	High Similarity	NPC477299
0.8716	High Similarity	NPC476434
0.8696	High Similarity	NPC25581
0.8696	High Similarity	NPC61
0.8696	High Similarity	NPC18074
0.8696	High Similarity	NPC5419
0.8676	High Similarity	NPC46192
0.8671	High Similarity	NPC91546
0.8662	High Similarity	NPC156709
0.8662	High Similarity	NPC179505
0.8657	High Similarity	NPC288945
0.8649	High Similarity	NPC243891
0.8643	High Similarity	NPC311742
0.8633	High Similarity	NPC155209
0.8633	High Similarity	NPC168799
0.8623	High Similarity	NPC198388
0.8621	High Similarity	NPC223185
0.8613	High Similarity	NPC477300
0.8613	High Similarity	NPC208536
0.8601	High Similarity	NPC290664
0.8591	High Similarity	NPC267091
0.8582	High Similarity	NPC212541
0.8582	High Similarity	NPC90431
0.8571	High Similarity	NPC472271
0.8571	High Similarity	NPC248150
0.8543	High Similarity	NPC203757
0.8542	High Similarity	NPC224389
0.8542	High Similarity	NPC206095
0.8542	High Similarity	NPC35702
0.8542	High Similarity	NPC477335
0.8542	High Similarity	NPC67467
0.8542	High Similarity	NPC253481
0.8542	High Similarity	NPC471027
0.8542	High Similarity	NPC297517
0.8542	High Similarity	NPC31751
0.8542	High Similarity	NPC13818
0.8542	High Similarity	NPC253722
0.8531	High Similarity	NPC288452
0.8531	High Similarity	NPC289690
0.8529	High Similarity	NPC118584
0.8521	High Similarity	NPC279676
0.8521	High Similarity	NPC67349
0.8521	High Similarity	NPC281780
0.8511	High Similarity	NPC113295
0.8503	High Similarity	NPC229264
0.8503	High Similarity	NPC221383
0.8503	High Similarity	NPC143892
0.8503	High Similarity	NPC299090
0.8503	High Similarity	NPC283081
0.85	High Similarity	NPC471749
0.8493	Intermediate Similarity	NPC477333
0.8483	Intermediate Similarity	NPC192831
0.8483	Intermediate Similarity	NPC477697
0.8483	Intermediate Similarity	NPC303090
0.8483	Intermediate Similarity	NPC37331
0.8483	Intermediate Similarity	NPC258469
0.8483	Intermediate Similarity	NPC470811
0.8483	Intermediate Similarity	NPC319628
0.8483	Intermediate Similarity	NPC106920
0.8483	Intermediate Similarity	NPC477696
0.8483	Intermediate Similarity	NPC43158
0.8483	Intermediate Similarity	NPC273657
0.8483	Intermediate Similarity	NPC472016
0.8483	Intermediate Similarity	NPC284948
0.8483	Intermediate Similarity	NPC220664
0.8483	Intermediate Similarity	NPC277315
0.8478	Intermediate Similarity	NPC214246
0.8472	Intermediate Similarity	NPC477279
0.8462	Intermediate Similarity	NPC302857
0.8462	Intermediate Similarity	NPC37250
0.8462	Intermediate Similarity	NPC219428
0.8462	Intermediate Similarity	NPC278068
0.8462	Intermediate Similarity	NPC152942
0.8462	Intermediate Similarity	NPC142703
0.8456	Intermediate Similarity	NPC67951
0.8456	Intermediate Similarity	NPC221091
0.8456	Intermediate Similarity	NPC259576
0.8451	Intermediate Similarity	NPC471988
0.8446	Intermediate Similarity	NPC155910
0.8446	Intermediate Similarity	NPC17042
0.8446	Intermediate Similarity	NPC471076
0.8446	Intermediate Similarity	NPC472969
0.8446	Intermediate Similarity	NPC192568
0.8444	Intermediate Similarity	NPC285345
0.8444	Intermediate Similarity	NPC306100
0.844	Intermediate Similarity	NPC176814
0.844	Intermediate Similarity	NPC135127
0.844	Intermediate Similarity	NPC68779
0.844	Intermediate Similarity	NPC67247
0.844	Intermediate Similarity	NPC300776
0.844	Intermediate Similarity	NPC5310
0.844	Intermediate Similarity	NPC4982
0.8433	Intermediate Similarity	NPC322332
0.8433	Intermediate Similarity	NPC147654
0.8431	Intermediate Similarity	NPC187205
0.8425	Intermediate Similarity	NPC226738
0.8425	Intermediate Similarity	NPC160378
0.8425	Intermediate Similarity	NPC121573
0.8425	Intermediate Similarity	NPC190587
0.8425	Intermediate Similarity	NPC22176
0.8414	Intermediate Similarity	NPC477278
0.8414	Intermediate Similarity	NPC477277
0.8411	Intermediate Similarity	NPC299706
0.8411	Intermediate Similarity	NPC115466
0.8411	Intermediate Similarity	NPC61604
0.8411	Intermediate Similarity	NPC44730
0.8411	Intermediate Similarity	NPC245615
0.8403	Intermediate Similarity	NPC474875
0.8403	Intermediate Similarity	NPC147379
0.8403	Intermediate Similarity	NPC274891
0.8403	Intermediate Similarity	NPC476819
0.8403	Intermediate Similarity	NPC205751
0.8403	Intermediate Similarity	NPC26241
0.8403	Intermediate Similarity	NPC303683
0.8403	Intermediate Similarity	NPC471875
0.8403	Intermediate Similarity	NPC476820
0.8403	Intermediate Similarity	NPC295492
0.84	Intermediate Similarity	NPC300329
0.8392	Intermediate Similarity	NPC78363
0.8389	Intermediate Similarity	NPC476394
0.8389	Intermediate Similarity	NPC98809
0.8389	Intermediate Similarity	NPC125570
0.8382	Intermediate Similarity	NPC85565
0.838	Intermediate Similarity	NPC123988
0.838	Intermediate Similarity	NPC477301
0.838	Intermediate Similarity	NPC476870
0.8367	Intermediate Similarity	NPC258671
0.8367	Intermediate Similarity	NPC53884
0.8345	Intermediate Similarity	NPC94810
0.8345	Intermediate Similarity	NPC38473
0.8344	Intermediate Similarity	NPC95498
0.8344	Intermediate Similarity	NPC246566
0.8333	Intermediate Similarity	NPC145847
0.8322	Intermediate Similarity	NPC28776
0.8322	Intermediate Similarity	NPC471664
0.8322	Intermediate Similarity	NPC473138
0.8322	Intermediate Similarity	NPC142528
0.8322	Intermediate Similarity	NPC98009
0.8322	Intermediate Similarity	NPC471665
0.8321	Intermediate Similarity	NPC197832
0.8312	Intermediate Similarity	NPC160512
0.8312	Intermediate Similarity	NPC68324
0.8312	Intermediate Similarity	NPC289322
0.8312	Intermediate Similarity	NPC114179
0.8312	Intermediate Similarity	NPC156818
0.8312	Intermediate Similarity	NPC38779
0.8311	Intermediate Similarity	NPC98356
0.831	Intermediate Similarity	NPC886
0.831	Intermediate Similarity	NPC34293
0.831	Intermediate Similarity	NPC287597
0.8309	Intermediate Similarity	NPC473451
0.8301	Intermediate Similarity	NPC475484
0.8301	Intermediate Similarity	NPC38699
0.8301	Intermediate Similarity	NPC476642
0.8299	Intermediate Similarity	NPC304956
0.8289	Intermediate Similarity	NPC475595
0.8289	Intermediate Similarity	NPC473236
0.8289	Intermediate Similarity	NPC65591
0.8289	Intermediate Similarity	NPC83663
0.8289	Intermediate Similarity	NPC474656
0.8289	Intermediate Similarity	NPC473544
0.8289	Intermediate Similarity	NPC475162
0.8289	Intermediate Similarity	NPC178574
0.8289	Intermediate Similarity	NPC475216
0.8289	Intermediate Similarity	NPC475145
0.8289	Intermediate Similarity	NPC266084
0.8288	Intermediate Similarity	NPC296643
0.8288	Intermediate Similarity	NPC52664
0.828	Intermediate Similarity	NPC109990
0.8278	Intermediate Similarity	NPC140151
0.8278	Intermediate Similarity	NPC32079
0.8276	Intermediate Similarity	NPC134969
0.8269	Intermediate Similarity	NPC216916
0.8267	Intermediate Similarity	NPC478242
0.8267	Intermediate Similarity	NPC42464
0.8264	Intermediate Similarity	NPC302583
0.8264	Intermediate Similarity	NPC100558
0.8264	Intermediate Similarity	NPC84789
0.8264	Intermediate Similarity	NPC126206
0.8264	Intermediate Similarity	NPC310252
0.8264	Intermediate Similarity	NPC260425
0.8255	Intermediate Similarity	NPC322660
0.8252	Intermediate Similarity	NPC470990
0.8248	Intermediate Similarity	NPC146355
0.8248	Intermediate Similarity	NPC257682
0.8248	Intermediate Similarity	NPC131747

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC9218 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	246
0.1-0.2	714
0.2-0.3	1440
0.3-0.4	2356
0.4-0.5	2287
0.5-0.6	1294
0.6-0.7	677
0.7-0.8	142
0.8-0.85	5
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8483	Intermediate Similarity	NPD6190	Approved
0.8247	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD7266	Discontinued
0.8025	Intermediate Similarity	NPD6234	Discontinued
0.8	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7986	Intermediate Similarity	NPD230	Phase 1
0.7919	Intermediate Similarity	NPD8166	Discontinued
0.7821	Intermediate Similarity	NPD37	Approved
0.7818	Intermediate Similarity	NPD7685	Pre-registration
0.7791	Intermediate Similarity	NPD7228	Approved
0.7791	Intermediate Similarity	NPD3818	Discontinued
0.7785	Intermediate Similarity	NPD4967	Phase 2
0.7785	Intermediate Similarity	NPD4965	Approved
0.7785	Intermediate Similarity	NPD4966	Approved
0.7778	Intermediate Similarity	NPD3764	Approved
0.7771	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD3027	Phase 3
0.7707	Intermediate Similarity	NPD1934	Approved
0.7665	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2801	Approved
0.7651	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1511	Approved
0.761	Intermediate Similarity	NPD3817	Phase 2
0.761	Intermediate Similarity	NPD5402	Approved
0.758	Intermediate Similarity	NPD4380	Phase 2
0.7566	Intermediate Similarity	NPD4628	Phase 3
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7551	Intermediate Similarity	NPD1613	Approved
0.7551	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD1512	Approved
0.7547	Intermediate Similarity	NPD1465	Phase 2
0.7535	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7054	Approved
0.75	Intermediate Similarity	NPD6355	Discontinued
0.7485	Intermediate Similarity	NPD7472	Approved
0.7485	Intermediate Similarity	NPD7074	Phase 3
0.7485	Intermediate Similarity	NPD8127	Discontinued
0.7484	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6233	Phase 2
0.7453	Intermediate Similarity	NPD3882	Suspended
0.7452	Intermediate Similarity	NPD1653	Approved
0.7451	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4110	Phase 3
0.7451	Intermediate Similarity	NPD3750	Approved
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7439	Intermediate Similarity	NPD6232	Discontinued
0.7431	Intermediate Similarity	NPD2797	Approved
0.7417	Intermediate Similarity	NPD2935	Discontinued
0.7415	Intermediate Similarity	NPD6798	Discontinued
0.741	Intermediate Similarity	NPD7473	Discontinued
0.7407	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD3455	Phase 2
0.7397	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7389	Intermediate Similarity	NPD5403	Approved
0.7389	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD7199	Phase 2
0.7372	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD3225	Approved
0.7357	Intermediate Similarity	NPD9545	Approved
0.7351	Intermediate Similarity	NPD7033	Discontinued
0.7343	Intermediate Similarity	NPD9269	Phase 2
0.7343	Intermediate Similarity	NPD1608	Approved
0.7333	Intermediate Similarity	NPD3021	Approved
0.7333	Intermediate Similarity	NPD3022	Approved
0.7329	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD2861	Phase 2
0.7321	Intermediate Similarity	NPD5844	Phase 1
0.7315	Intermediate Similarity	NPD943	Approved
0.7301	Intermediate Similarity	NPD7075	Discontinued
0.7299	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD3268	Approved
0.7297	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD7240	Approved
0.7289	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD5401	Approved
0.7251	Intermediate Similarity	NPD7808	Phase 3
0.7248	Intermediate Similarity	NPD6663	Approved
0.7237	Intermediate Similarity	NPD1510	Phase 2
0.7222	Intermediate Similarity	NPD8455	Phase 2
0.7215	Intermediate Similarity	NPD6273	Approved
0.7212	Intermediate Similarity	NPD5494	Approved
0.7211	Intermediate Similarity	NPD5736	Approved
0.7211	Intermediate Similarity	NPD9494	Approved
0.7208	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4060	Phase 1
0.72	Intermediate Similarity	NPD826	Approved
0.72	Intermediate Similarity	NPD825	Approved
0.719	Intermediate Similarity	NPD2438	Suspended
0.7171	Intermediate Similarity	NPD7097	Phase 1
0.716	Intermediate Similarity	NPD6801	Discontinued
0.7153	Intermediate Similarity	NPD1535	Discovery
0.7152	Intermediate Similarity	NPD5124	Phase 1
0.7152	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4340	Discontinued
0.7143	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD17	Approved
0.7133	Intermediate Similarity	NPD4062	Phase 3
0.7124	Intermediate Similarity	NPD3748	Approved
0.7123	Intermediate Similarity	NPD1283	Approved
0.7117	Intermediate Similarity	NPD7819	Suspended
0.7117	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7095	Approved
0.7113	Intermediate Similarity	NPD1894	Discontinued
0.711	Intermediate Similarity	NPD8313	Approved
0.711	Intermediate Similarity	NPD8312	Approved
0.7105	Intermediate Similarity	NPD6653	Approved
0.7103	Intermediate Similarity	NPD1481	Phase 2
0.7099	Intermediate Similarity	NPD6385	Approved
0.7099	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7411	Suspended
0.7099	Intermediate Similarity	NPD6386	Approved
0.7097	Intermediate Similarity	NPD1549	Phase 2
0.7097	Intermediate Similarity	NPD5958	Discontinued
0.7093	Intermediate Similarity	NPD6559	Discontinued
0.7086	Intermediate Similarity	NPD2979	Phase 3
0.7081	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7078	Intermediate Similarity	NPD9570	Approved
0.7073	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2313	Discontinued
0.7063	Intermediate Similarity	NPD9268	Approved
0.7059	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD4908	Phase 1
0.7044	Intermediate Similarity	NPD2532	Approved
0.7044	Intermediate Similarity	NPD2534	Approved
0.7044	Intermediate Similarity	NPD2533	Approved
0.7042	Intermediate Similarity	NPD5536	Phase 2
0.7039	Intermediate Similarity	NPD447	Suspended
0.7032	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6004	Phase 3
0.7032	Intermediate Similarity	NPD6005	Phase 3
0.7032	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6002	Phase 3
0.703	Intermediate Similarity	NPD7768	Phase 2
0.7027	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD2799	Discontinued
0.7	Intermediate Similarity	NPD5283	Phase 1
0.6989	Remote Similarity	NPD8150	Discontinued
0.6981	Remote Similarity	NPD4357	Discontinued
0.6981	Remote Similarity	NPD6799	Approved
0.6978	Remote Similarity	NPD228	Approved
0.6978	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD3226	Approved
0.6974	Remote Similarity	NPD3619	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD3620	Phase 2
0.6968	Remote Similarity	NPD2796	Approved
0.6968	Remote Similarity	NPD1551	Phase 2
0.6968	Remote Similarity	NPD5408	Approved
0.6968	Remote Similarity	NPD5406	Approved
0.6968	Remote Similarity	NPD5404	Approved
0.6968	Remote Similarity	NPD5405	Approved
0.6966	Remote Similarity	NPD3847	Discontinued
0.6963	Remote Similarity	NPD5909	Discontinued
0.6959	Remote Similarity	NPD3266	Approved
0.6959	Remote Similarity	NPD3267	Approved
0.6957	Remote Similarity	NPD2067	Discontinued
0.6954	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD5585	Approved
0.6937	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD7028	Phase 2
0.6928	Remote Similarity	NPD555	Phase 2
0.6923	Remote Similarity	NPD7229	Phase 3
0.6919	Remote Similarity	NPD7680	Approved
0.6918	Remote Similarity	NPD422	Phase 1
0.6918	Remote Similarity	NPD1281	Approved
0.6918	Remote Similarity	NPD1610	Phase 2
0.6913	Remote Similarity	NPD258	Approved
0.6913	Remote Similarity	NPD257	Approved
0.6913	Remote Similarity	NPD5647	Approved
0.6903	Remote Similarity	NPD4308	Phase 3
0.6899	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD7003	Approved
0.6897	Remote Similarity	NPD3019	Approved
0.6897	Remote Similarity	NPD7038	Approved
0.6897	Remote Similarity	NPD2932	Approved
0.6897	Remote Similarity	NPD7039	Approved
0.6893	Remote Similarity	NPD8434	Phase 2
0.6886	Remote Similarity	NPD3749	Approved
0.6886	Remote Similarity	NPD6971	Discontinued
0.6882	Remote Similarity	NPD5242	Approved
0.6879	Remote Similarity	NPD4534	Discontinued
0.6875	Remote Similarity	NPD1548	Phase 1
0.6871	Remote Similarity	NPD7458	Discontinued
0.6867	Remote Similarity	NPD5353	Approved
0.6864	Remote Similarity	NPD6959	Discontinued
0.6863	Remote Similarity	NPD4140	Approved
0.6863	Remote Similarity	NPD1240	Approved
0.686	Remote Similarity	NPD3751	Discontinued
0.6859	Remote Similarity	NPD6032	Approved

Structure

CID9218 OpenBabel06191715332D 36 40 0 0 1 0 0 0 0 0999 V2000 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 0.3660 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 0.3660 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 -4.7709 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 3.1622 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 1.2601 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 -4.2793 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 1 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 -3.2709 -0.5000 0.0000 C 0 0 2 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 -1.9629 3.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2574 2.6270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 -3.9703 1.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 5 2 0 0 0 0 2 12 1 0 0 0 0 3 6 2 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 14 27 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 32 2 0 0 0 0 22 35 1 0 0 0 0 23 20 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 13 1 6 0 0 0 25 36 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54730031
ChEMBL	CHEMBL1682260
ZINC

Physicochemical Properties

Molecular Weight:	490.09
ALogP:	-2.129
MLogP:	3.22
XLogP:	2.546
# Rotatable Bonds:	9
Polar Surface Area:	162.98
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	5
# Heavy Atoms:	36

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