NPASS Natural Product

Natural Product: NPC125570

Natural Product ID:	NPC125570
Common Name:	Graminone B
IUPAC Name:	(3R,3aR,6R,6aS)-6-(3-hydroxy-4,5-dimethoxyphenyl)-3-(3-hydroxy-5-methoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
Synonyms:
Molecular Formula:	C21H22O8
Standard InCHIKey:	JTDVCRMQMDJLOR-OAOYMFHYSA-N
Standard InCHI:	InChI=1S/C21H22O8/c1-25-13-5-10(4-12(22)8-13)19-17-14(9-28-19)18(29-21(17)24)11-6-15(23)20(27-3)16(7-11)26-2/h4-8,14,17-19,22-23H,9H2,1-3H3/t14-,17-,18+,19+/m1/s1
Canonical SMILES:	COc1cc(O)cc(c1)[C@@H]1OC[C@@H]2[C@H]1C(=O)O[C@H]2c1cc(O)c(c(c1)OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO26534	Streptomyces clavifer	Species	Streptomycetaceae	Bacteria		UNPD*
NPO26162	Botrydium granulatum	Species	Botrydiaceae	Eukaryota		UNPD*
NPO23628	Imperata cylindrica	Species	Poaceae	Eukaryota	Rhizomes	PMID[7714541]
NPO25871	Cryptolestes ferrugineus	Species	Laemophloeidae	Eukaryota		UNPD*
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota		TCMID*
NPO15398	Rhizopus stolonifer	Species	Rhizopodaceae	Eukaryota		UNPD*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	50	%	7714541

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 NPC125570 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	238
0.1-0.2	932
0.2-0.3	2125
0.3-0.4	4425
0.4-0.5	7804
0.5-0.6	3715
0.6-0.7	3938
0.7-0.8	6234
0.8-0.85	1262
0.85-0.9	170
0.9-0.95	38
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9724	High Similarity	NPC473236
0.9658	High Similarity	NPC136757
0.9655	High Similarity	NPC477699
0.9645	High Similarity	NPC27159
0.9577	High Similarity	NPC223185
0.9574	High Similarity	NPC477697
0.9574	High Similarity	NPC470811
0.9574	High Similarity	NPC477696
0.9448	High Similarity	NPC668
0.9448	High Similarity	NPC174512
0.9448	High Similarity	NPC474965
0.9448	High Similarity	NPC293757
0.9448	High Similarity	NPC477695
0.9437	High Similarity	NPC106920
0.9437	High Similarity	NPC273657
0.9388	High Similarity	NPC56184
0.932	High Similarity	NPC477700
0.9315	High Similarity	NPC477698
0.9315	High Similarity	NPC145569
0.9315	High Similarity	NPC216223
0.9296	High Similarity	NPC470991
0.9257	High Similarity	NPC476434
0.9195	High Similarity	NPC178574
0.9195	High Similarity	NPC65591
0.9189	High Similarity	NPC164082
0.9189	High Similarity	NPC32079
0.9172	High Similarity	NPC477702
0.9161	High Similarity	NPC100675
0.9149	High Similarity	NPC209229
0.911	High Similarity	NPC212890
0.9085	High Similarity	NPC308976
0.9085	High Similarity	NPC268718
0.9085	High Similarity	NPC150943
0.9085	High Similarity	NPC91634
0.9078	High Similarity	NPC34103
0.9078	High Similarity	NPC165155
0.9078	High Similarity	NPC44245
0.9078	High Similarity	NPC141765
0.9078	High Similarity	NPC24490
0.9078	High Similarity	NPC72796
0.9013	High Similarity	NPC478055
0.9007	High Similarity	NPC103197
0.9007	High Similarity	NPC287504
0.9007	High Similarity	NPC30009
0.9	High Similarity	NPC95498
0.9	High Similarity	NPC246566
0.8968	High Similarity	NPC76687
0.8966	High Similarity	NPC253481
0.8966	High Similarity	NPC31751
0.8966	High Similarity	NPC151423
0.8966	High Similarity	NPC40237
0.8966	High Similarity	NPC253722
0.8954	High Similarity	NPC163527
0.8954	High Similarity	NPC115281
0.8954	High Similarity	NPC181168
0.8951	High Similarity	NPC281780
0.8947	High Similarity	NPC476642
0.8944	High Similarity	NPC126409
0.8944	High Similarity	NPC99572
0.8944	High Similarity	NPC211386
0.891	High Similarity	NPC14294
0.891	High Similarity	NPC116759
0.8889	High Similarity	NPC32373
0.8889	High Similarity	NPC237946
0.8882	High Similarity	NPC25127
0.8881	High Similarity	NPC471988
0.8873	High Similarity	NPC300776
0.8873	High Similarity	NPC5310
0.8873	High Similarity	NPC67247
0.8873	High Similarity	NPC326095
0.8873	High Similarity	NPC244983
0.8873	High Similarity	NPC176814
0.8873	High Similarity	NPC4982
0.8873	High Similarity	NPC68779
0.8865	High Similarity	NPC175067
0.8865	High Similarity	NPC204215
0.8861	High Similarity	NPC167231
0.8861	High Similarity	NPC215802
0.8844	High Similarity	NPC218841
0.8844	High Similarity	NPC475000
0.8844	High Similarity	NPC92693
0.8836	High Similarity	NPC210354
0.8836	High Similarity	NPC287124
0.8836	High Similarity	NPC176586
0.8831	High Similarity	NPC207584
0.8831	High Similarity	NPC19947
0.8828	High Similarity	NPC147379
0.8828	High Similarity	NPC177868
0.8828	High Similarity	NPC203351
0.8824	High Similarity	NPC238834
0.8811	High Similarity	NPC470990
0.8811	High Similarity	NPC113295
0.8803	High Similarity	NPC158331
0.8776	High Similarity	NPC12728
0.8776	High Similarity	NPC185071
0.8776	High Similarity	NPC474288
0.8767	High Similarity	NPC166137
0.8767	High Similarity	NPC282291
0.8766	High Similarity	NPC150227
0.875	High Similarity	NPC91043
0.875	High Similarity	NPC151425
0.8742	High Similarity	NPC185498
0.8741	High Similarity	NPC287745
0.8733	High Similarity	NPC102934
0.8733	High Similarity	NPC1580
0.8733	High Similarity	NPC252402
0.8725	High Similarity	NPC3982
0.8725	High Similarity	NPC193779
0.8718	High Similarity	NPC119910
0.8716	High Similarity	NPC177644
0.8716	High Similarity	NPC166884
0.8716	High Similarity	NPC477701
0.8716	High Similarity	NPC141569
0.8716	High Similarity	NPC191158
0.8716	High Similarity	NPC87883
0.871	High Similarity	NPC190020
0.871	High Similarity	NPC84935
0.871	High Similarity	NPC77679
0.8707	High Similarity	NPC52664
0.8701	High Similarity	NPC186316
0.8701	High Similarity	NPC79998
0.8701	High Similarity	NPC199926
0.8693	High Similarity	NPC245948
0.8693	High Similarity	NPC474606
0.8693	High Similarity	NPC245615
0.8693	High Similarity	NPC299706
0.8693	High Similarity	NPC115466
0.8693	High Similarity	NPC61604
0.8684	High Similarity	NPC210642
0.8684	High Similarity	NPC303519
0.8684	High Similarity	NPC62354
0.8684	High Similarity	NPC475756
0.8684	High Similarity	NPC13985
0.8667	High Similarity	NPC221383
0.8667	High Similarity	NPC208507
0.8667	High Similarity	NPC299090
0.8667	High Similarity	NPC283081
0.8667	High Similarity	NPC143892
0.8667	High Similarity	NPC472333
0.8662	High Similarity	NPC100465
0.8662	High Similarity	NPC27843
0.8662	High Similarity	NPC228346
0.8662	High Similarity	NPC288149
0.8662	High Similarity	NPC152424
0.8662	High Similarity	NPC40432
0.8662	High Similarity	NPC7171
0.8662	High Similarity	NPC115624
0.8662	High Similarity	NPC158079
0.8662	High Similarity	NPC161557
0.8662	High Similarity	NPC115207
0.8654	High Similarity	NPC76211
0.8649	High Similarity	NPC298317
0.8649	High Similarity	NPC255566
0.8636	High Similarity	NPC477299
0.8634	High Similarity	NPC179240
0.8627	High Similarity	NPC471154
0.8627	High Similarity	NPC75695
0.8627	High Similarity	NPC267091
0.8621	High Similarity	NPC11453
0.8621	High Similarity	NPC90431
0.8616	High Similarity	NPC475738
0.8601	High Similarity	NPC207400
0.8601	High Similarity	NPC181049
0.8601	High Similarity	NPC4940
0.86	High Similarity	NPC474054
0.86	High Similarity	NPC213482
0.8599	High Similarity	NPC96593
0.8591	High Similarity	NPC114119
0.8591	High Similarity	NPC470097
0.8591	High Similarity	NPC471415
0.8582	High Similarity	NPC54321
0.8582	High Similarity	NPC328682
0.8582	High Similarity	NPC281864
0.8581	High Similarity	NPC131971
0.8581	High Similarity	NPC82592
0.8581	High Similarity	NPC38699
0.8581	High Similarity	NPC67467
0.8581	High Similarity	NPC16082
0.858	High Similarity	NPC178737
0.8571	High Similarity	NPC199773
0.8562	High Similarity	NPC474039
0.8562	High Similarity	NPC243891
0.8562	High Similarity	NPC96501
0.8553	High Similarity	NPC474347
0.8553	High Similarity	NPC474903
0.8553	High Similarity	NPC474393
0.8543	High Similarity	NPC304687
0.8543	High Similarity	NPC104024
0.8543	High Similarity	NPC80230
0.8543	High Similarity	NPC65574
0.8543	High Similarity	NPC101755
0.8533	High Similarity	NPC474982
0.8533	High Similarity	NPC474158
0.8533	High Similarity	NPC53884
0.8533	High Similarity	NPC258671
0.8531	High Similarity	NPC474017
0.8531	High Similarity	NPC469480
0.8526	High Similarity	NPC163635
0.8526	High Similarity	NPC165483
0.8526	High Similarity	NPC227062

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125570 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	746
0.2-0.3	1598
0.3-0.4	2527
0.4-0.5	2103
0.5-0.6	1167
0.6-0.7	597
0.7-0.8	159
0.8-0.85	14
0.85-0.9	5
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9145	High Similarity	NPD6234	Discontinued
0.8889	High Similarity	NPD4967	Phase 2
0.8889	High Similarity	NPD4966	Approved
0.8889	High Similarity	NPD4965	Approved
0.8742	High Similarity	NPD7228	Approved
0.8693	High Similarity	NPD37	Approved
0.8392	Intermediate Similarity	NPD3027	Phase 3
0.8291	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD1934	Approved
0.8199	Intermediate Similarity	NPD7199	Phase 2
0.8193	Intermediate Similarity	NPD7240	Approved
0.8176	Intermediate Similarity	NPD3882	Suspended
0.8171	Intermediate Similarity	NPD3818	Discontinued
0.8098	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD2801	Approved
0.805	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6232	Discontinued
0.8	Intermediate Similarity	NPD3817	Phase 2
0.8	Intermediate Similarity	NPD7473	Discontinued
0.7939	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD6166	Phase 2
0.7935	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD230	Phase 1
0.7895	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7074	Phase 3
0.7852	Intermediate Similarity	NPD1613	Approved
0.7852	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD1465	Phase 2
0.7824	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7809	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6190	Approved
0.7805	Intermediate Similarity	NPD5494	Approved
0.7798	Intermediate Similarity	NPD7054	Approved
0.7785	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD2533	Approved
0.7771	Intermediate Similarity	NPD2534	Approved
0.7771	Intermediate Similarity	NPD2532	Approved
0.7755	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7751	Intermediate Similarity	NPD7472	Approved
0.7742	Intermediate Similarity	NPD4110	Phase 3
0.7742	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1511	Approved
0.7706	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD7075	Discontinued
0.7682	Intermediate Similarity	NPD6355	Discontinued
0.764	Intermediate Similarity	NPD4380	Phase 2
0.7637	Intermediate Similarity	NPD7680	Approved
0.761	Intermediate Similarity	NPD1512	Approved
0.7602	Intermediate Similarity	NPD6797	Phase 2
0.7588	Intermediate Similarity	NPD5844	Phase 1
0.7561	Intermediate Similarity	NPD5402	Approved
0.7558	Intermediate Similarity	NPD7251	Discontinued
0.7558	Intermediate Similarity	NPD6559	Discontinued
0.7558	Intermediate Similarity	NPD7685	Pre-registration
0.7516	Intermediate Similarity	NPD1653	Approved
0.7516	Intermediate Similarity	NPD4628	Phase 3
0.7514	Intermediate Similarity	NPD7808	Phase 3
0.75	Intermediate Similarity	NPD7819	Suspended
0.75	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6799	Approved
0.7484	Intermediate Similarity	NPD2935	Discontinued
0.7483	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD6801	Discontinued
0.7436	Intermediate Similarity	NPD7266	Discontinued
0.7434	Intermediate Similarity	NPD6233	Phase 2
0.7423	Intermediate Similarity	NPD6599	Discontinued
0.7415	Intermediate Similarity	NPD1608	Approved
0.7405	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD7229	Phase 3
0.7386	Intermediate Similarity	NPD4060	Phase 1
0.7378	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD2438	Suspended
0.7368	Intermediate Similarity	NPD6798	Discontinued
0.7365	Intermediate Similarity	NPD2983	Phase 2
0.7365	Intermediate Similarity	NPD2982	Phase 2
0.736	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD3926	Phase 2
0.7353	Intermediate Similarity	NPD5242	Approved
0.7351	Intermediate Similarity	NPD4908	Phase 1
0.7349	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD5353	Approved
0.7347	Intermediate Similarity	NPD3705	Approved
0.7346	Intermediate Similarity	NPD5403	Approved
0.7338	Intermediate Similarity	NPD447	Suspended
0.7337	Intermediate Similarity	NPD8127	Discontinued
0.7333	Intermediate Similarity	NPD5647	Approved
0.7329	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6004	Phase 3
0.7325	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6002	Phase 3
0.7325	Intermediate Similarity	NPD6005	Phase 3
0.7324	Intermediate Similarity	NPD5283	Phase 1
0.7321	Intermediate Similarity	NPD919	Approved
0.7308	Intermediate Similarity	NPD1510	Phase 2
0.7308	Intermediate Similarity	NPD7033	Discontinued
0.7305	Intermediate Similarity	NPD7768	Phase 2
0.7297	Intermediate Similarity	NPD2981	Phase 2
0.7296	Intermediate Similarity	NPD3750	Approved
0.729	Intermediate Similarity	NPD6653	Approved
0.7285	Intermediate Similarity	NPD3018	Phase 2
0.7278	Intermediate Similarity	NPD7296	Approved
0.7278	Intermediate Similarity	NPD1549	Phase 2
0.7273	Intermediate Similarity	NPD7411	Suspended
0.7273	Intermediate Similarity	NPD3620	Phase 2
0.7273	Intermediate Similarity	NPD943	Approved
0.7273	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1240	Approved
0.7267	Intermediate Similarity	NPD4357	Discontinued
0.7261	Intermediate Similarity	NPD1551	Phase 2
0.7261	Intermediate Similarity	NPD6099	Approved
0.7261	Intermediate Similarity	NPD6100	Approved
0.7255	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD6959	Discontinued
0.723	Intermediate Similarity	NPD1610	Phase 2
0.7222	Intermediate Similarity	NPD5401	Approved
0.7211	Intermediate Similarity	NPD17	Approved
0.7208	Intermediate Similarity	NPD4062	Phase 3
0.72	Intermediate Similarity	NPD1283	Approved
0.7193	Intermediate Similarity	NPD5710	Approved
0.7193	Intermediate Similarity	NPD5711	Approved
0.7193	Intermediate Similarity	NPD3787	Discontinued
0.719	Intermediate Similarity	NPD7095	Approved
0.7188	Intermediate Similarity	NPD8166	Discontinued
0.7188	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7183	Intermediate Similarity	NPD228	Approved
0.7181	Intermediate Similarity	NPD9269	Phase 2
0.7179	Intermediate Similarity	NPD1607	Approved
0.7171	Intermediate Similarity	NPD2861	Phase 2
0.7171	Intermediate Similarity	NPD9494	Approved
0.717	Intermediate Similarity	NPD5958	Discontinued
0.7161	Intermediate Similarity	NPD2979	Phase 3
0.716	Intermediate Similarity	NPD3749	Approved
0.7152	Intermediate Similarity	NPD2796	Approved
0.7152	Intermediate Similarity	NPD2797	Approved
0.7151	Intermediate Similarity	NPD8434	Phase 2
0.7143	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3764	Approved
0.7135	Intermediate Similarity	NPD1247	Approved
0.7135	Intermediate Similarity	NPD7827	Phase 1
0.7125	Intermediate Similarity	NPD2800	Approved
0.711	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2799	Discontinued
0.7083	Intermediate Similarity	NPD8455	Phase 2
0.7066	Intermediate Similarity	NPD6386	Approved
0.7066	Intermediate Similarity	NPD6385	Approved
0.7063	Intermediate Similarity	NPD4534	Discontinued
0.7048	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD3021	Approved
0.7042	Intermediate Similarity	NPD3022	Approved
0.7041	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD3268	Approved
0.703	Intermediate Similarity	NPD920	Approved
0.7029	Intermediate Similarity	NPD3751	Discontinued
0.7027	Intermediate Similarity	NPD5585	Approved
0.7025	Intermediate Similarity	NPD7097	Phase 1
0.7021	Intermediate Similarity	NPD5005	Approved
0.7021	Intermediate Similarity	NPD5006	Approved
0.702	Intermediate Similarity	NPD4749	Approved
0.7012	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD5536	Phase 2
0.7006	Intermediate Similarity	NPD7028	Phase 2
0.7	Intermediate Similarity	NPD5762	Approved
0.7	Intermediate Similarity	NPD1535	Discovery
0.7	Intermediate Similarity	NPD422	Phase 1
0.7	Intermediate Similarity	NPD5763	Approved
0.7	Intermediate Similarity	NPD1281	Approved
0.6995	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD7315	Approved
0.6987	Remote Similarity	NPD6663	Approved
0.6983	Remote Similarity	NPD8312	Approved
0.6983	Remote Similarity	NPD8313	Approved
0.6981	Remote Similarity	NPD3748	Approved
0.6977	Remote Similarity	NPD6746	Phase 2
0.697	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6959	Remote Similarity	NPD1548	Phase 1
0.6959	Remote Similarity	NPD1894	Discontinued
0.6954	Remote Similarity	NPD1481	Phase 2
0.6946	Remote Similarity	NPD3226	Approved
0.6946	Remote Similarity	NPD3455	Phase 2
0.6937	Remote Similarity	NPD6032	Approved
0.6933	Remote Similarity	NPD3847	Discontinued
0.6927	Remote Similarity	NPD7549	Discontinued
0.6923	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6674	Discontinued
0.6914	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD1652	Phase 2

Structure

CID125570 OpenBabel06191715482D 29 32 0 0 1 0 0 0 0 0999 V2000 5.3032 1.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -3.3975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -2.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1884 -0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 2.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8581 1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 3.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5806 1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 0.2022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3974 -2.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1019 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4658 -0.7760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9445 1.2848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2065 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 4.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -3.5785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3896 0.9227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 -2.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 -1.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 13 2 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 28 1 0 0 0 0 12 22 1 0 0 0 0 13 25 1 0 0 0 0 14 9 1 6 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 6 0 0 0 18 11 1 1 0 0 0 18 29 1 0 0 0 0 19 10 1 1 0 0 0 19 28 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10001150
ChEMBL	CHEMBL460859
ZINC

Physicochemical Properties

Molecular Weight:	402.13
ALogP:	-1.8612
MLogP:	2.89
XLogP:	0.929
# Rotatable Bonds:	10
Polar Surface Area:	103.68
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	29

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