NPASS Natural Product

Natural Product: NPC470991

Natural Product ID:	NPC470991
Common Name:	Marphenol D
IUPAC Name:	4-hydroxy-2-[hydroxy-(3-hydroxy-4,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid
Synonyms:	Marphenol D
Molecular Formula:	C14H20O8
Standard InCHIKey:	SZHZWKIXPSFFMZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H20O8/c1-21-10-4-7(3-9(17)13(10)22-2)12(18)11(14(19)20)8(5-15)6-16/h3-4,8,11-12,15-18H,5-6H2,1-2H3,(H,19,20)
Canonical SMILES:	OCC(C(C(c1cc(O)c(c(c1)OC)OC)O)C(=O)O)CO
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
NPO2766	Schisandra wilsoniana	Species	Schisandraceae	Eukaryota	Fruits			PMID[23327759]

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
NPT1452	Cell Line	C8166	Homo sapiens	CC50	=	93.8	ug/ml	24224794
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	3.22	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		Ratio CC50/EC50	=	29.13		16309311

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 NPC470991 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	223
0.1-0.2	896
0.2-0.3	2239
0.3-0.4	4874
0.4-0.5	7912
0.5-0.6	3207
0.6-0.7	4248
0.7-0.8	6358
0.8-0.85	828
0.85-0.9	93
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9493	High Similarity	NPC27159
0.9485	High Similarity	NPC203351
0.9478	High Similarity	NPC470990
0.9296	High Similarity	NPC125570
0.9172	High Similarity	NPC473236
0.9143	High Similarity	NPC470811
0.9143	High Similarity	NPC477697
0.9143	High Similarity	NPC477696
0.911	High Similarity	NPC136757
0.9007	High Similarity	NPC106920
0.9007	High Similarity	NPC273657
0.8986	High Similarity	NPC209229
0.8973	High Similarity	NPC477699
0.8963	High Similarity	NPC195292
0.8963	High Similarity	NPC142985
0.8929	High Similarity	NPC147379
0.8913	High Similarity	NPC113295
0.8912	High Similarity	NPC178574
0.8912	High Similarity	NPC65591
0.8897	High Similarity	NPC469480
0.8881	High Similarity	NPC223185
0.8872	High Similarity	NPC173608
0.8865	High Similarity	NPC100675
0.8851	High Similarity	NPC281477
0.8844	High Similarity	NPC56184
0.8844	High Similarity	NPC95498
0.8844	High Similarity	NPC476434
0.8844	High Similarity	NPC246566
0.8792	High Similarity	NPC82592
0.8792	High Similarity	NPC16082
0.8767	High Similarity	NPC668
0.8767	High Similarity	NPC174512
0.8767	High Similarity	NPC474965
0.8767	High Similarity	NPC293757
0.8767	High Similarity	NPC477698
0.8767	High Similarity	NPC477695
0.8725	High Similarity	NPC287504
0.8722	High Similarity	NPC165375
0.8722	High Similarity	NPC220598
0.8675	High Similarity	NPC77679
0.8675	High Similarity	NPC190020
0.8675	High Similarity	NPC84935
0.8667	High Similarity	NPC79998
0.8667	High Similarity	NPC199926
0.8667	High Similarity	NPC476642
0.8662	High Similarity	NPC4796
0.8652	High Similarity	NPC112068
0.8652	High Similarity	NPC125417
0.8652	High Similarity	NPC110899
0.8652	High Similarity	NPC25305
0.8652	High Similarity	NPC95679
0.8649	High Similarity	NPC477700
0.8649	High Similarity	NPC164082
0.8649	High Similarity	NPC96501
0.8643	High Similarity	NPC72796
0.8643	High Similarity	NPC44245
0.8639	High Similarity	NPC145569
0.8639	High Similarity	NPC216223
0.8639	High Similarity	NPC474903
0.8633	High Similarity	NPC129889
0.8633	High Similarity	NPC307006
0.863	High Similarity	NPC208507
0.863	High Similarity	NPC472333
0.8623	High Similarity	NPC474017
0.8609	High Similarity	NPC150227
0.8603	High Similarity	NPC293641
0.8603	High Similarity	NPC20404
0.8603	High Similarity	NPC12022
0.8603	High Similarity	NPC20287
0.86	High Similarity	NPC116850
0.86	High Similarity	NPC144801
0.86	High Similarity	NPC291510
0.86	High Similarity	NPC25127
0.86	High Similarity	NPC197188
0.86	High Similarity	NPC238672
0.86	High Similarity	NPC43872
0.8591	High Similarity	NPC75695
0.8571	High Similarity	NPC49341
0.8571	High Similarity	NPC1580
0.8571	High Similarity	NPC244983
0.8571	High Similarity	NPC326095
0.8562	High Similarity	NPC91634
0.8562	High Similarity	NPC474054
0.8562	High Similarity	NPC212890
0.8562	High Similarity	NPC474799
0.8562	High Similarity	NPC268718
0.8562	High Similarity	NPC150943
0.8552	High Similarity	NPC87883
0.8542	High Similarity	NPC52664
0.8542	High Similarity	NPC253481
0.8542	High Similarity	NPC31751
0.8542	High Similarity	NPC253722
0.854	High Similarity	NPC278308
0.8533	High Similarity	NPC245948
0.8523	High Similarity	NPC32079
0.8521	High Similarity	NPC281780
0.8511	High Similarity	NPC211386
0.8503	High Similarity	NPC85734
0.8503	High Similarity	NPC143892
0.8503	High Similarity	NPC221383
0.8503	High Similarity	NPC299090
0.8503	High Similarity	NPC32058
0.8503	High Similarity	NPC283081
0.8503	High Similarity	NPC30720
0.8493	Intermediate Similarity	NPC477702
0.8493	Intermediate Similarity	NPC474982
0.8487	Intermediate Similarity	NPC165483
0.8487	Intermediate Similarity	NPC469474
0.8487	Intermediate Similarity	NPC478055
0.8478	Intermediate Similarity	NPC476968
0.8478	Intermediate Similarity	NPC170844
0.8478	Intermediate Similarity	NPC48315
0.8472	Intermediate Similarity	NPC19158
0.8467	Intermediate Similarity	NPC215921
0.8467	Intermediate Similarity	NPC240768
0.8467	Intermediate Similarity	NPC200773
0.8467	Intermediate Similarity	NPC151425
0.8467	Intermediate Similarity	NPC281020
0.8467	Intermediate Similarity	NPC70016
0.8467	Intermediate Similarity	NPC93498
0.8467	Intermediate Similarity	NPC163883
0.8456	Intermediate Similarity	NPC280767
0.8456	Intermediate Similarity	NPC473091
0.8452	Intermediate Similarity	NPC55121
0.8451	Intermediate Similarity	NPC471988
0.8451	Intermediate Similarity	NPC471719
0.8442	Intermediate Similarity	NPC24627
0.844	Intermediate Similarity	NPC176814
0.844	Intermediate Similarity	NPC68779
0.844	Intermediate Similarity	NPC155098
0.844	Intermediate Similarity	NPC5310
0.844	Intermediate Similarity	NPC300776
0.844	Intermediate Similarity	NPC287745
0.844	Intermediate Similarity	NPC4982
0.844	Intermediate Similarity	NPC67247
0.8435	Intermediate Similarity	NPC213482
0.8435	Intermediate Similarity	NPC98356
0.8433	Intermediate Similarity	NPC177291
0.8433	Intermediate Similarity	NPC476343
0.8433	Intermediate Similarity	NPC194416
0.8429	Intermediate Similarity	NPC175067
0.8429	Intermediate Similarity	NPC204215
0.8421	Intermediate Similarity	NPC142479
0.8421	Intermediate Similarity	NPC155015
0.8421	Intermediate Similarity	NPC238834
0.8417	Intermediate Similarity	NPC244246
0.8417	Intermediate Similarity	NPC319282
0.8417	Intermediate Similarity	NPC275724
0.8417	Intermediate Similarity	NPC311419
0.8417	Intermediate Similarity	NPC215941
0.8417	Intermediate Similarity	NPC123196
0.8417	Intermediate Similarity	NPC65935
0.8417	Intermediate Similarity	NPC137427
0.8414	Intermediate Similarity	NPC46180
0.8411	Intermediate Similarity	NPC19380
0.8411	Intermediate Similarity	NPC310661
0.8411	Intermediate Similarity	NPC105827
0.8411	Intermediate Similarity	NPC146277
0.8411	Intermediate Similarity	NPC199773
0.8411	Intermediate Similarity	NPC245615
0.8411	Intermediate Similarity	NPC299706
0.8411	Intermediate Similarity	NPC115466
0.8411	Intermediate Similarity	NPC61604
0.8406	Intermediate Similarity	NPC109275
0.8406	Intermediate Similarity	NPC470213
0.8406	Intermediate Similarity	NPC186843
0.8406	Intermediate Similarity	NPC206615
0.8406	Intermediate Similarity	NPC98631
0.8403	Intermediate Similarity	NPC105525
0.8403	Intermediate Similarity	NPC75763
0.8403	Intermediate Similarity	NPC225036
0.8403	Intermediate Similarity	NPC12218
0.8403	Intermediate Similarity	NPC322021
0.84	Intermediate Similarity	NPC469670
0.84	Intermediate Similarity	NPC469619
0.84	Intermediate Similarity	NPC62354
0.8397	Intermediate Similarity	NPC14294
0.8397	Intermediate Similarity	NPC116759
0.8394	Intermediate Similarity	NPC76451
0.8392	Intermediate Similarity	NPC474039
0.8392	Intermediate Similarity	NPC308976
0.8389	Intermediate Similarity	NPC474393
0.8389	Intermediate Similarity	NPC474347
0.8387	Intermediate Similarity	NPC473106
0.8387	Intermediate Similarity	NPC109061
0.8387	Intermediate Similarity	NPC103201
0.838	Intermediate Similarity	NPC165155
0.838	Intermediate Similarity	NPC24490
0.838	Intermediate Similarity	NPC208760
0.838	Intermediate Similarity	NPC34103
0.838	Intermediate Similarity	NPC141765
0.8369	Intermediate Similarity	NPC158331
0.8369	Intermediate Similarity	NPC475468
0.8367	Intermediate Similarity	NPC469683
0.8367	Intermediate Similarity	NPC258671
0.8367	Intermediate Similarity	NPC53884
0.8366	Intermediate Similarity	NPC227062
0.8366	Intermediate Similarity	NPC32373
0.8366	Intermediate Similarity	NPC54928
0.8366	Intermediate Similarity	NPC237946

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470991 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	233
0.1-0.2	788
0.2-0.3	1832
0.3-0.4	2593
0.4-0.5	1900
0.5-0.6	1061
0.6-0.7	595
0.7-0.8	149
0.8-0.85	9
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8533	High Similarity	NPD37	Approved
0.8497	Intermediate Similarity	NPD6234	Discontinued
0.8478	Intermediate Similarity	NPD3027	Phase 3
0.8366	Intermediate Similarity	NPD4966	Approved
0.8366	Intermediate Similarity	NPD4967	Phase 2
0.8366	Intermediate Similarity	NPD4965	Approved
0.8239	Intermediate Similarity	NPD230	Phase 1
0.8239	Intermediate Similarity	NPD7228	Approved
0.8129	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD1934	Approved
0.7987	Intermediate Similarity	NPD6232	Discontinued
0.795	Intermediate Similarity	NPD7473	Discontinued
0.7917	Intermediate Similarity	NPD1613	Approved
0.7917	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7905	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD3818	Discontinued
0.7888	Intermediate Similarity	NPD6166	Phase 2
0.7888	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD2801	Approved
0.7885	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD3817	Phase 2
0.7812	Intermediate Similarity	NPD7199	Phase 2
0.7805	Intermediate Similarity	NPD7074	Phase 3
0.7792	Intermediate Similarity	NPD1653	Approved
0.7785	Intermediate Similarity	NPD3882	Suspended
0.7771	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD1465	Phase 2
0.7748	Intermediate Similarity	NPD6190	Approved
0.7744	Intermediate Similarity	NPD7054	Approved
0.7712	Intermediate Similarity	NPD2534	Approved
0.7712	Intermediate Similarity	NPD2533	Approved
0.7712	Intermediate Similarity	NPD2532	Approved
0.7711	Intermediate Similarity	NPD7240	Approved
0.7697	Intermediate Similarity	NPD7472	Approved
0.7692	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD1511	Approved
0.7639	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD447	Suspended
0.7612	Intermediate Similarity	NPD228	Approved
0.7607	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD9269	Phase 2
0.758	Intermediate Similarity	NPD4380	Phase 2
0.7569	Intermediate Similarity	NPD9494	Approved
0.7566	Intermediate Similarity	NPD4110	Phase 3
0.7566	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7548	Intermediate Similarity	NPD1512	Approved
0.7545	Intermediate Similarity	NPD6797	Phase 2
0.7534	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD5844	Phase 1
0.7516	Intermediate Similarity	NPD7075	Discontinued
0.75	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD5402	Approved
0.75	Intermediate Similarity	NPD5647	Approved
0.75	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD7808	Phase 3
0.7451	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4628	Phase 3
0.745	Intermediate Similarity	NPD6653	Approved
0.7427	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD5494	Approved
0.7419	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD2935	Discontinued
0.7413	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7685	Pre-registration
0.7391	Intermediate Similarity	NPD5353	Approved
0.7383	Intermediate Similarity	NPD6355	Discontinued
0.7375	Intermediate Similarity	NPD6801	Discontinued
0.7368	Intermediate Similarity	NPD7266	Discontinued
0.736	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD1510	Phase 2
0.7343	Intermediate Similarity	NPD1608	Approved
0.7329	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD7819	Suspended
0.7315	Intermediate Similarity	NPD3620	Phase 2
0.7315	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD1240	Approved
0.7315	Intermediate Similarity	NPD943	Approved
0.7308	Intermediate Similarity	NPD6799	Approved
0.7305	Intermediate Similarity	NPD9268	Approved
0.7303	Intermediate Similarity	NPD9570	Approved
0.7294	Intermediate Similarity	NPD6559	Discontinued
0.7292	Intermediate Similarity	NPD2983	Phase 2
0.7292	Intermediate Similarity	NPD2982	Phase 2
0.7278	Intermediate Similarity	NPD5403	Approved
0.7273	Intermediate Similarity	NPD8127	Discontinued
0.7273	Intermediate Similarity	NPD3705	Approved
0.7255	Intermediate Similarity	NPD6005	Phase 3
0.7255	Intermediate Similarity	NPD6004	Phase 3
0.7255	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6002	Phase 3
0.7255	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7255	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD6599	Discontinued
0.7248	Intermediate Similarity	NPD6233	Phase 2
0.7246	Intermediate Similarity	NPD5283	Phase 1
0.7241	Intermediate Similarity	NPD1283	Approved
0.7237	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD2981	Phase 2
0.7219	Intermediate Similarity	NPD1607	Approved
0.7211	Intermediate Similarity	NPD3018	Phase 2
0.7208	Intermediate Similarity	NPD1549	Phase 2
0.7205	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD4060	Phase 1
0.7198	Intermediate Similarity	NPD7680	Approved
0.719	Intermediate Similarity	NPD6099	Approved
0.719	Intermediate Similarity	NPD2438	Suspended
0.719	Intermediate Similarity	NPD6100	Approved
0.719	Intermediate Similarity	NPD1551	Phase 2
0.7186	Intermediate Similarity	NPD5242	Approved
0.7183	Intermediate Similarity	NPD1357	Approved
0.7181	Intermediate Similarity	NPD6798	Discontinued
0.7181	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD4908	Phase 1
0.7161	Intermediate Similarity	NPD1652	Phase 2
0.7153	Intermediate Similarity	NPD1610	Phase 2
0.7153	Intermediate Similarity	NPD422	Phase 1
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD919	Approved
0.7152	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5401	Approved
0.7143	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7768	Phase 2
0.7133	Intermediate Similarity	NPD17	Approved
0.7126	Intermediate Similarity	NPD3787	Discontinued
0.7125	Intermediate Similarity	NPD3686	Approved
0.7125	Intermediate Similarity	NPD3687	Approved
0.7124	Intermediate Similarity	NPD7033	Discontinued
0.7118	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD8166	Discontinued
0.7115	Intermediate Similarity	NPD3750	Approved
0.7099	Intermediate Similarity	NPD7411	Suspended
0.7089	Intermediate Similarity	NPD4357	Discontinued
0.7086	Intermediate Similarity	NPD825	Approved
0.7086	Intermediate Similarity	NPD826	Approved
0.707	Intermediate Similarity	NPD2219	Phase 1
0.7067	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD6959	Discontinued
0.7055	Intermediate Similarity	NPD4749	Approved
0.7039	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD5124	Phase 1
0.7034	Intermediate Similarity	NPD1281	Approved
0.7024	Intermediate Similarity	NPD7229	Phase 3
0.7024	Intermediate Similarity	NPD5710	Approved
0.7024	Intermediate Similarity	NPD5711	Approved
0.7022	Intermediate Similarity	NPD7296	Approved
0.7021	Intermediate Similarity	NPD7157	Approved
0.702	Intermediate Similarity	NPD4062	Phase 3
0.7014	Intermediate Similarity	NPD1778	Approved
0.7012	Intermediate Similarity	NPD8455	Phase 2
0.7	Intermediate Similarity	NPD7095	Approved
0.6993	Remote Similarity	NPD9545	Approved
0.6993	Remote Similarity	NPD6651	Approved
0.6988	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD3926	Phase 2
0.6974	Remote Similarity	NPD2979	Phase 3
0.6968	Remote Similarity	NPD2796	Approved
0.6964	Remote Similarity	NPD1247	Approved
0.6959	Remote Similarity	NPD2797	Approved
0.6959	Remote Similarity	NPD3751	Discontinued
0.6957	Remote Similarity	NPD3022	Approved
0.6957	Remote Similarity	NPD3021	Approved
0.6948	Remote Similarity	NPD6111	Discontinued
0.6948	Remote Similarity	NPD7097	Phase 1
0.6943	Remote Similarity	NPD2800	Approved
0.6943	Remote Similarity	NPD6674	Discontinued
0.6941	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD3146	Approved
0.6929	Remote Similarity	NPD7843	Approved
0.6927	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD5536	Phase 2
0.6923	Remote Similarity	NPD5762	Approved
0.6923	Remote Similarity	NPD5763	Approved
0.6918	Remote Similarity	NPD1091	Approved
0.6918	Remote Similarity	NPD1535	Discovery
0.6914	Remote Similarity	NPD8313	Approved
0.6914	Remote Similarity	NPD8312	Approved
0.6913	Remote Similarity	NPD258	Approved
0.6913	Remote Similarity	NPD257	Approved
0.6903	Remote Similarity	NPD2799	Discontinued
0.6897	Remote Similarity	NPD4626	Approved
0.6893	Remote Similarity	NPD8434	Phase 2
0.689	Remote Similarity	NPD6385	Approved
0.689	Remote Similarity	NPD6386	Approved
0.6884	Remote Similarity	NPD2684	Approved
0.6879	Remote Similarity	NPD4534	Discontinued
0.6879	Remote Similarity	NPD5958	Discontinued
0.6875	Remote Similarity	NPD1548	Phase 1
0.6871	Remote Similarity	NPD9717	Approved
0.6871	Remote Similarity	NPD1481	Phase 2

Structure

NPC470991 OpenBabel07101719242D 22 22 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 -0.8660 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 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 1.7321 -3.0000 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 -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 3 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 0.0000 -0.0000 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 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 3.4641 -1.0000 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 4.3301 -2.5000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71577011
ChEMBL	CHEMBL2334858
ZINC

Physicochemical Properties

Molecular Weight:	316.12
ALogP:	-2.6626
MLogP:	2.12
XLogP:	-1.814
# Rotatable Bonds:	15
Polar Surface Area:	136.68
# H-Bond Aceptor:	5
# H-Bond Donor:	5
# Rings:	1
# Heavy Atoms:	22

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