NPASS Natural Product

Natural Product: NPC243528

Natural Product ID:	NPC243528
Common Name:	Anguvetin
IUPAC Name:	1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxy-5-methylphenyl]-3-phenylpropan-1-one
Synonyms:	Anguvetin
Molecular Formula:	C24H24O5
Standard InCHIKey:	AJLNIEILVUYJPG-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C24H24O5/c1-15-22(27)18(14-17-10-6-7-11-19(17)25)23(28)21(24(15)29-2)20(26)13-12-16-8-4-3-5-9-16/h3-11,25,27-28H,12-14H2,1-2H3
Canonical SMILES:	COc1c(C(=O)CCc2ccccc2)c(O)c(c(c1C)O)Cc1ccccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17722	Athroisma gracile	Species	Asteraceae	Eukaryota	UNPD*
NPO15901	Pentanema indicum	Species	Asteraceae	Eukaryota	UNPD*
NPO12116	Anabasis brevifolia	Species	Chenopodiaceae	Eukaryota	UNPD*
NPO18174	Rinodina lepida	Species	Physciaceae	Eukaryota	UNPD*
NPO8708	Vibrio cholerae	Species	Vibrionaceae	Bacteria	UNPD*

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Activity	=	1.5	ug/ml	10.1021/np50021a016
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	Activity	=	0.2	ug/ml	10.1021/np50021a016
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	Activity	=	1.5	ug/ml	10.1021/np50021a016

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 NPC243528 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	242
0.1-0.2	1230
0.2-0.3	2311
0.3-0.4	6015
0.4-0.5	7235
0.5-0.6	2396
0.6-0.7	4498
0.7-0.8	4038
0.8-0.85	1562
0.85-0.9	817
0.9-0.95	498
0.95-1	47

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC251681
0.9778	High Similarity	NPC26238
0.9773	High Similarity	NPC13575
0.9699	High Similarity	NPC186838
0.9699	High Similarity	NPC1486
0.9699	High Similarity	NPC66349
0.9699	High Similarity	NPC12165
0.9699	High Similarity	NPC41461
0.9699	High Similarity	NPC25287
0.9699	High Similarity	NPC477244
0.9699	High Similarity	NPC274109
0.9699	High Similarity	NPC249606
0.9699	High Similarity	NPC168105
0.9699	High Similarity	NPC477242
0.9699	High Similarity	NPC150399
0.9699	High Similarity	NPC477243
0.9699	High Similarity	NPC98115
0.9697	High Similarity	NPC103842
0.9627	High Similarity	NPC317119
0.9627	High Similarity	NPC472419
0.9627	High Similarity	NPC153979
0.9624	High Similarity	NPC156092
0.9624	High Similarity	NPC131039
0.9621	High Similarity	NPC204960
0.9621	High Similarity	NPC294593
0.9621	High Similarity	NPC159623
0.9621	High Similarity	NPC20560
0.9621	High Similarity	NPC144051
0.9621	High Similarity	NPC18877
0.9621	High Similarity	NPC28753
0.9621	High Similarity	NPC82225
0.9565	High Similarity	NPC282957
0.9565	High Similarity	NPC194949
0.9559	High Similarity	NPC215311
0.9559	High Similarity	NPC204985
0.9559	High Similarity	NPC172250
0.9559	High Similarity	NPC159275
0.9559	High Similarity	NPC259166
0.9559	High Similarity	NPC219917
0.9559	High Similarity	NPC241100
0.9559	High Similarity	NPC213659
0.9559	High Similarity	NPC48624
0.9559	High Similarity	NPC144118
0.9559	High Similarity	NPC80962
0.9559	High Similarity	NPC326109
0.9556	High Similarity	NPC21350
0.9549	High Similarity	NPC286336
0.9496	High Similarity	NPC470131
0.9496	High Similarity	NPC470132
0.9496	High Similarity	NPC473078
0.9496	High Similarity	NPC109183
0.9496	High Similarity	NPC25844
0.9496	High Similarity	NPC470134
0.9496	High Similarity	NPC470133
0.9489	High Similarity	NPC268204
0.9489	High Similarity	NPC469404
0.9489	High Similarity	NPC52789
0.9489	High Similarity	NPC282300
0.9489	High Similarity	NPC26051
0.9489	High Similarity	NPC14871
0.9489	High Similarity	NPC110969
0.9489	High Similarity	NPC55832
0.9485	High Similarity	NPC55018
0.9485	High Similarity	NPC283429
0.9485	High Similarity	NPC96565
0.9485	High Similarity	NPC216978
0.9485	High Similarity	NPC472366
0.9485	High Similarity	NPC301217
0.9485	High Similarity	NPC303633
0.9485	High Similarity	NPC53181
0.9485	High Similarity	NPC217186
0.9485	High Similarity	NPC470211
0.9485	High Similarity	NPC18260
0.9485	High Similarity	NPC295384
0.9485	High Similarity	NPC220062
0.9485	High Similarity	NPC78913
0.9485	High Similarity	NPC477956
0.9474	High Similarity	NPC472365
0.9474	High Similarity	NPC188646
0.9474	High Similarity	NPC139813
0.9474	High Similarity	NPC242294
0.9474	High Similarity	NPC192304
0.9474	High Similarity	NPC337373
0.9474	High Similarity	NPC27643
0.9474	High Similarity	NPC312318
0.9474	High Similarity	NPC175098
0.9474	High Similarity	NPC263670
0.9474	High Similarity	NPC56031
0.947	High Similarity	NPC186097
0.947	High Similarity	NPC475009
0.947	High Similarity	NPC475008
0.9429	High Similarity	NPC475348
0.9429	High Similarity	NPC261271
0.9424	High Similarity	NPC39045
0.9424	High Similarity	NPC470135
0.9424	High Similarity	NPC470136
0.942	High Similarity	NPC148757
0.942	High Similarity	NPC324436
0.942	High Similarity	NPC167624
0.942	High Similarity	NPC328164
0.942	High Similarity	NPC182852
0.942	High Similarity	NPC226636
0.942	High Similarity	NPC37496
0.942	High Similarity	NPC296917
0.942	High Similarity	NPC177354
0.942	High Similarity	NPC40833
0.942	High Similarity	NPC66515
0.942	High Similarity	NPC1089
0.942	High Similarity	NPC223500
0.942	High Similarity	NPC166934
0.942	High Similarity	NPC306829
0.942	High Similarity	NPC227579
0.942	High Similarity	NPC194432
0.942	High Similarity	NPC265040
0.942	High Similarity	NPC76372
0.942	High Similarity	NPC166482
0.942	High Similarity	NPC10937
0.942	High Similarity	NPC32739
0.942	High Similarity	NPC107572
0.942	High Similarity	NPC220998
0.942	High Similarity	NPC78
0.942	High Similarity	NPC297600
0.942	High Similarity	NPC64915
0.942	High Similarity	NPC161506
0.942	High Similarity	NPC228504
0.942	High Similarity	NPC76338
0.942	High Similarity	NPC11561
0.942	High Similarity	NPC324134
0.942	High Similarity	NPC125855
0.9416	High Similarity	NPC270883
0.9416	High Similarity	NPC253822
0.9416	High Similarity	NPC172986
0.9416	High Similarity	NPC265178
0.9416	High Similarity	NPC261227
0.9416	High Similarity	NPC101366
0.9416	High Similarity	NPC11056
0.9416	High Similarity	NPC69769
0.9416	High Similarity	NPC150522
0.9412	High Similarity	NPC471620
0.9412	High Similarity	NPC201395
0.9398	High Similarity	NPC205468
0.9398	High Similarity	NPC87231
0.9398	High Similarity	NPC15834
0.9398	High Similarity	NPC129132
0.9398	High Similarity	NPC215875
0.9398	High Similarity	NPC212631
0.9398	High Similarity	NPC257756
0.9362	High Similarity	NPC152233
0.9357	High Similarity	NPC228779
0.9353	High Similarity	NPC169591
0.9353	High Similarity	NPC39329
0.9353	High Similarity	NPC310130
0.9353	High Similarity	NPC478086
0.9353	High Similarity	NPC150408
0.9353	High Similarity	NPC106985
0.9353	High Similarity	NPC475705
0.9353	High Similarity	NPC68104
0.9353	High Similarity	NPC278249
0.9353	High Similarity	NPC476178
0.9353	High Similarity	NPC81697
0.9353	High Similarity	NPC166138
0.9353	High Similarity	NPC149026
0.9353	High Similarity	NPC257097
0.9353	High Similarity	NPC214166
0.9353	High Similarity	NPC185276
0.9353	High Similarity	NPC316816
0.9353	High Similarity	NPC107177
0.9353	High Similarity	NPC51887
0.9353	High Similarity	NPC18585
0.9353	High Similarity	NPC91560
0.9353	High Similarity	NPC85162
0.9353	High Similarity	NPC143896
0.9353	High Similarity	NPC75049
0.9353	High Similarity	NPC117836
0.9353	High Similarity	NPC221432
0.9353	High Similarity	NPC125894
0.9353	High Similarity	NPC223812
0.9353	High Similarity	NPC164980
0.9353	High Similarity	NPC175504
0.9353	High Similarity	NPC77794
0.9348	High Similarity	NPC40118
0.9348	High Similarity	NPC232021
0.9348	High Similarity	NPC110038
0.9348	High Similarity	NPC321980
0.9348	High Similarity	NPC3188
0.9348	High Similarity	NPC166689
0.9348	High Similarity	NPC64908
0.9348	High Similarity	NPC324386
0.9348	High Similarity	NPC96408
0.9348	High Similarity	NPC248372
0.9348	High Similarity	NPC103362
0.9348	High Similarity	NPC4743
0.9348	High Similarity	NPC156190
0.9348	High Similarity	NPC156590
0.9348	High Similarity	NPC147688
0.9348	High Similarity	NPC258630
0.9348	High Similarity	NPC17170
0.9348	High Similarity	NPC213322
0.9348	High Similarity	NPC205006
0.9348	High Similarity	NPC118840

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC243528 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	273
0.1-0.2	945
0.2-0.3	1268
0.3-0.4	2364
0.4-0.5	2250
0.5-0.6	1306
0.6-0.7	533
0.7-0.8	168
0.8-0.85	33
0.85-0.9	13
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9323	High Similarity	NPD1240	Approved
0.9286	High Similarity	NPD4378	Clinical (unspecified phase)
0.9286	High Similarity	NPD7410	Clinical (unspecified phase)
0.9191	High Similarity	NPD1510	Phase 2
0.9185	High Similarity	NPD1607	Approved
0.9058	High Similarity	NPD1552	Clinical (unspecified phase)
0.9058	High Similarity	NPD1550	Clinical (unspecified phase)
0.9034	High Similarity	NPD7411	Suspended
0.8993	High Similarity	NPD1549	Phase 2
0.898	High Similarity	NPD8443	Clinical (unspecified phase)
0.8836	High Similarity	NPD4380	Phase 2
0.8784	High Similarity	NPD2393	Clinical (unspecified phase)
0.8714	High Similarity	NPD2796	Approved
0.8662	High Similarity	NPD7421	Clinical (unspecified phase)
0.8633	High Similarity	NPD6651	Approved
0.8609	High Similarity	NPD7075	Discontinued
0.8543	High Similarity	NPD7768	Phase 2
0.8533	High Similarity	NPD7819	Suspended
0.8533	High Similarity	NPD7096	Clinical (unspecified phase)
0.8516	High Similarity	NPD7852	Clinical (unspecified phase)
0.8506	High Similarity	NPD6232	Discontinued
0.8467	Intermediate Similarity	NPD6801	Discontinued
0.8467	Intermediate Similarity	NPD1934	Approved
0.8462	Intermediate Similarity	NPD7473	Discontinued
0.8451	Intermediate Similarity	NPD2935	Discontinued
0.8442	Intermediate Similarity	NPD6959	Discontinued
0.8425	Intermediate Similarity	NPD1511	Approved
0.8425	Intermediate Similarity	NPD6799	Approved
0.8411	Intermediate Similarity	NPD2801	Approved
0.8333	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8311	Intermediate Similarity	NPD1512	Approved
0.828	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.828	Intermediate Similarity	NPD6166	Phase 2
0.828	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD2800	Approved
0.8252	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8247	Intermediate Similarity	NPD3749	Approved
0.8247	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8219	Intermediate Similarity	NPD3750	Approved
0.8214	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD6599	Discontinued
0.8182	Intermediate Similarity	NPD3882	Suspended
0.8176	Intermediate Similarity	NPD7390	Discontinued
0.8125	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD2533	Approved
0.8121	Intermediate Similarity	NPD2532	Approved
0.8121	Intermediate Similarity	NPD2534	Approved
0.8095	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1551	Phase 2
0.8027	Intermediate Similarity	NPD1243	Approved
0.8014	Intermediate Similarity	NPD2344	Approved
0.8	Intermediate Similarity	NPD2799	Discontinued
0.8	Intermediate Similarity	NPD3817	Phase 2
0.7972	Intermediate Similarity	NPD943	Approved
0.7949	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD4908	Phase 1
0.7929	Intermediate Similarity	NPD2798	Approved
0.7927	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD5953	Discontinued
0.7911	Intermediate Similarity	NPD5494	Approved
0.7905	Intermediate Similarity	NPD2654	Approved
0.7901	Intermediate Similarity	NPD7286	Phase 2
0.7895	Intermediate Similarity	NPD5403	Approved
0.7895	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD920	Approved
0.7877	Intermediate Similarity	NPD3748	Approved
0.7867	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD6559	Discontinued
0.7857	Intermediate Similarity	NPD1203	Approved
0.7853	Intermediate Similarity	NPD7074	Phase 3
0.784	Intermediate Similarity	NPD3818	Discontinued
0.7832	Intermediate Similarity	NPD2313	Discontinued
0.78	Intermediate Similarity	NPD2309	Approved
0.7792	Intermediate Similarity	NPD3226	Approved
0.7791	Intermediate Similarity	NPD7054	Approved
0.7791	Intermediate Similarity	NPD5844	Phase 1
0.777	Intermediate Similarity	NPD3972	Approved
0.7763	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD5401	Approved
0.7744	Intermediate Similarity	NPD7472	Approved
0.7733	Intermediate Similarity	NPD7003	Approved
0.7708	Intermediate Similarity	NPD3268	Approved
0.7703	Intermediate Similarity	NPD6099	Approved
0.7703	Intermediate Similarity	NPD6100	Approved
0.7703	Intermediate Similarity	NPD5406	Approved
0.7703	Intermediate Similarity	NPD5404	Approved
0.7703	Intermediate Similarity	NPD5405	Approved
0.7703	Intermediate Similarity	NPD5408	Approved
0.7698	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD1201	Approved
0.7697	Intermediate Similarity	NPD6797	Phase 2
0.7692	Intermediate Similarity	NPD6832	Phase 2
0.7677	Intermediate Similarity	NPD7458	Discontinued
0.7664	Intermediate Similarity	NPD1548	Phase 1
0.7651	Intermediate Similarity	NPD7251	Discontinued
0.7647	Intermediate Similarity	NPD9493	Approved
0.7643	Intermediate Similarity	NPD9717	Approved
0.7635	Intermediate Similarity	NPD7033	Discontinued
0.7616	Intermediate Similarity	NPD4628	Phase 3
0.7606	Intermediate Similarity	NPD2797	Approved
0.7606	Intermediate Similarity	NPD1470	Approved
0.7605	Intermediate Similarity	NPD7808	Phase 3
0.7586	Intermediate Similarity	NPD3764	Approved
0.7586	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD1610	Phase 2
0.7571	Intermediate Similarity	NPD422	Phase 1
0.7547	Intermediate Similarity	NPD5402	Approved
0.7546	Intermediate Similarity	NPD3926	Phase 2
0.7536	Intermediate Similarity	NPD9545	Approved
0.7533	Intermediate Similarity	NPD2346	Discontinued
0.7516	Intermediate Similarity	NPD919	Approved
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5710	Approved
0.7485	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5711	Approved
0.7483	Intermediate Similarity	NPD1164	Approved
0.7471	Intermediate Similarity	NPD4363	Phase 3
0.7471	Intermediate Similarity	NPD4360	Phase 2
0.7468	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD6798	Discontinued
0.7432	Intermediate Similarity	NPD5124	Phase 1
0.7432	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD4361	Phase 2
0.7429	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD1729	Discontinued
0.7423	Intermediate Similarity	NPD1247	Approved
0.7419	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD3225	Approved
0.74	Intermediate Similarity	NPD4308	Phase 3
0.7397	Intermediate Similarity	NPD4625	Phase 3
0.7378	Intermediate Similarity	NPD7229	Phase 3
0.7361	Intermediate Similarity	NPD3266	Approved
0.7361	Intermediate Similarity	NPD3267	Approved
0.7357	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD230	Phase 1
0.7315	Intermediate Similarity	NPD1933	Approved
0.7292	Intermediate Similarity	NPD1876	Approved
0.7285	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD3027	Phase 3
0.7273	Intermediate Similarity	NPD1608	Approved
0.7267	Intermediate Similarity	NPD1465	Phase 2
0.7241	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD4287	Approved
0.7234	Intermediate Similarity	NPD1651	Approved
0.723	Intermediate Similarity	NPD1296	Phase 2
0.7222	Intermediate Similarity	NPD2296	Approved
0.7222	Intermediate Similarity	NPD4288	Approved
0.7212	Intermediate Similarity	NPD7199	Phase 2
0.7211	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD37	Approved
0.72	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6233	Phase 2
0.7174	Intermediate Similarity	NPD1241	Discontinued
0.7172	Intermediate Similarity	NPD1283	Approved
0.7167	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8312	Approved
0.7151	Intermediate Similarity	NPD8313	Approved
0.7143	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5889	Approved
0.7143	Intermediate Similarity	NPD5890	Approved
0.7135	Intermediate Similarity	NPD6104	Discontinued
0.7134	Intermediate Similarity	NPD6971	Discontinued
0.7134	Intermediate Similarity	NPD7213	Phase 3
0.7134	Intermediate Similarity	NPD7212	Phase 2
0.7133	Intermediate Similarity	NPD1613	Approved
0.7133	Intermediate Similarity	NPD3847	Discontinued
0.7133	Intermediate Similarity	NPD4307	Phase 2
0.7133	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD940	Approved
0.7121	Intermediate Similarity	NPD846	Approved
0.7114	Intermediate Similarity	NPD411	Approved
0.7103	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD4749	Approved
0.7103	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD7177	Discontinued
0.7099	Intermediate Similarity	NPD7577	Discontinued
0.7091	Intermediate Similarity	NPD6234	Discontinued
0.7089	Intermediate Similarity	NPD7447	Phase 1
0.7086	Intermediate Similarity	NPD447	Suspended
0.7081	Intermediate Similarity	NPD6585	Discontinued
0.7081	Intermediate Similarity	NPD6502	Phase 2
0.7078	Intermediate Similarity	NPD1471	Phase 3
0.7075	Intermediate Similarity	NPD1019	Discontinued
0.7073	Intermediate Similarity	NPD4967	Phase 2
0.7073	Intermediate Similarity	NPD4965	Approved
0.7073	Intermediate Similarity	NPD4966	Approved
0.7072	Intermediate Similarity	NPD6782	Approved
0.7072	Intermediate Similarity	NPD6779	Approved
0.7072	Intermediate Similarity	NPD6778	Approved
0.7072	Intermediate Similarity	NPD6781	Approved
0.7072	Intermediate Similarity	NPD6777	Approved

Structure

CID243528 OpenBabel06191716042D 29 31 0 0 0 0 0 0 0 0999 V2000 -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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 1.0000 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 -0.8660 -0.5000 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 -3.4641 1.0000 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 -4.3301 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 0.0000 1.0000 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 0.0000 0.0000 0.0000 C 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 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 15 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 19 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	158308
ChEMBL	CHEMBL452756
ZINC

Physicochemical Properties

Molecular Weight:	392.16
ALogP:	-0.5011
MLogP:	3.55
XLogP:	5.768
# Rotatable Bonds:	12
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	29

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