NPASS Natural Product

Natural Product: NPC306978

Natural Product ID:	NPC306978
Common Name:	2,6-Dihydroxy-2-[(4-Hydroxyphenyl)Methyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]-1-Benzofuran-3-One
IUPAC Name:	2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-benzofuran-3-one
Synonyms:
Molecular Formula:	C21H22O10
Standard InCHIKey:	HFHXEAICOLMGTA-LCBGTPSBSA-N
Standard InCHI:	InChI=1S/C21H22O10/c22-8-13-15(25)16(26)17(27)19(30-13)14-12(24)6-5-11-18(14)31-21(29,20(11)28)7-9-1-3-10(23)4-2-9/h1-6,13,15-17,19,22-27,29H,7-8H2/t13-,15-,16+,17-,19+,21?/m1/s1
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1OC(C2=O)(O)Cc1ccc(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
NPO20312	Pterocarpus marsupium	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Organism	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	1.99	%	21129962
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	7.9	%	21129962

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 NPC306978 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	309
0.1-0.2	1087
0.2-0.3	2315
0.3-0.4	5236
0.4-0.5	7286
0.5-0.6	3554
0.6-0.7	3529
0.7-0.8	4142
0.8-0.85	1990
0.85-0.9	1180
0.9-0.95	261
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9474	High Similarity	NPC171651
0.9474	High Similarity	NPC243171
0.9474	High Similarity	NPC35567
0.9427	High Similarity	NPC278419
0.9427	High Similarity	NPC179198
0.9427	High Similarity	NPC66087
0.9412	High Similarity	NPC293286
0.9412	High Similarity	NPC268193
0.9408	High Similarity	NPC278476
0.9408	High Similarity	NPC319910
0.9408	High Similarity	NPC254412
0.9408	High Similarity	NPC262038
0.9408	High Similarity	NPC262039
0.9363	High Similarity	NPC131745
0.9363	High Similarity	NPC259834
0.9359	High Similarity	NPC472320
0.9355	High Similarity	NPC161650
0.9355	High Similarity	NPC288084
0.9355	High Similarity	NPC210048
0.9355	High Similarity	NPC23817
0.9351	High Similarity	NPC304745
0.9351	High Similarity	NPC111341
0.9346	High Similarity	NPC216035
0.9346	High Similarity	NPC138288
0.9346	High Similarity	NPC473996
0.9346	High Similarity	NPC217149
0.9342	High Similarity	NPC105136
0.9304	High Similarity	NPC183672
0.9295	High Similarity	NPC311574
0.9295	High Similarity	NPC264932
0.929	High Similarity	NPC265480
0.929	High Similarity	NPC215917
0.929	High Similarity	NPC20530
0.929	High Similarity	NPC149368
0.929	High Similarity	NPC10754
0.9286	High Similarity	NPC20907
0.9286	High Similarity	NPC244250
0.9281	High Similarity	NPC472422
0.9281	High Similarity	NPC474744
0.9281	High Similarity	NPC471676
0.9281	High Similarity	NPC472420
0.9281	High Similarity	NPC328740
0.9281	High Similarity	NPC263384
0.9281	High Similarity	NPC244577
0.9281	High Similarity	NPC289774
0.9281	High Similarity	NPC472423
0.9281	High Similarity	NPC472580
0.9281	High Similarity	NPC209846
0.9281	High Similarity	NPC472636
0.9281	High Similarity	NPC477897
0.9281	High Similarity	NPC474772
0.9276	High Similarity	NPC89442
0.925	High Similarity	NPC149244
0.925	High Similarity	NPC48640
0.9241	High Similarity	NPC150164
0.9236	High Similarity	NPC172687
0.9236	High Similarity	NPC200708
0.9236	High Similarity	NPC153342
0.9231	High Similarity	NPC161749
0.9231	High Similarity	NPC197304
0.9231	High Similarity	NPC470606
0.9231	High Similarity	NPC135391
0.9231	High Similarity	NPC78263
0.9231	High Similarity	NPC77672
0.9231	High Similarity	NPC258035
0.9231	High Similarity	NPC54802
0.9231	High Similarity	NPC197896
0.9231	High Similarity	NPC156457
0.9231	High Similarity	NPC6985
0.9231	High Similarity	NPC313163
0.9231	High Similarity	NPC133671
0.9226	High Similarity	NPC99233
0.9226	High Similarity	NPC304207
0.9226	High Similarity	NPC48579
0.9226	High Similarity	NPC217706
0.9226	High Similarity	NPC207809
0.9226	High Similarity	NPC259710
0.9221	High Similarity	NPC244583
0.9221	High Similarity	NPC327269
0.9221	High Similarity	NPC285623
0.9221	High Similarity	NPC161881
0.9221	High Similarity	NPC88484
0.9221	High Similarity	NPC56232
0.9221	High Similarity	NPC476238
0.9221	High Similarity	NPC259182
0.9221	High Similarity	NPC477957
0.9221	High Similarity	NPC259767
0.9221	High Similarity	NPC10807
0.9221	High Similarity	NPC31627
0.9221	High Similarity	NPC121001
0.9221	High Similarity	NPC150123
0.9216	High Similarity	NPC472421
0.9216	High Similarity	NPC124478
0.9216	High Similarity	NPC177308
0.9205	High Similarity	NPC1940
0.9205	High Similarity	NPC148011
0.9193	High Similarity	NPC5319
0.9177	High Similarity	NPC47923
0.9172	High Similarity	NPC123544
0.9172	High Similarity	NPC111929
0.9172	High Similarity	NPC41121
0.9172	High Similarity	NPC470607
0.9172	High Similarity	NPC472459
0.9172	High Similarity	NPC320283
0.9172	High Similarity	NPC73511
0.9167	High Similarity	NPC323593
0.9167	High Similarity	NPC170475
0.9167	High Similarity	NPC203500
0.9167	High Similarity	NPC307938
0.9161	High Similarity	NPC106625
0.9161	High Similarity	NPC236756
0.9161	High Similarity	NPC311579
0.9161	High Similarity	NPC112701
0.9161	High Similarity	NPC7989
0.9161	High Similarity	NPC248793
0.9161	High Similarity	NPC180301
0.9161	High Similarity	NPC109594
0.9161	High Similarity	NPC472583
0.9161	High Similarity	NPC326592
0.9161	High Similarity	NPC223701
0.9156	High Similarity	NPC471677
0.9156	High Similarity	NPC471675
0.9145	High Similarity	NPC40086
0.9145	High Similarity	NPC3779
0.9145	High Similarity	NPC476182
0.9145	High Similarity	NPC44721
0.9145	High Similarity	NPC176869
0.9145	High Similarity	NPC211466
0.9145	High Similarity	NPC122828
0.9139	High Similarity	NPC62290
0.9139	High Similarity	NPC279417
0.9139	High Similarity	NPC142731
0.9139	High Similarity	NPC49130
0.9139	High Similarity	NPC4152
0.9139	High Similarity	NPC326506
0.9139	High Similarity	NPC208176
0.9139	High Similarity	NPC306607
0.9136	High Similarity	NPC8704
0.9136	High Similarity	NPC72249
0.9136	High Similarity	NPC287884
0.9125	High Similarity	NPC72016
0.9119	High Similarity	NPC44947
0.9119	High Similarity	NPC93215
0.9114	High Similarity	NPC470405
0.9114	High Similarity	NPC471079
0.9114	High Similarity	NPC271479
0.9114	High Similarity	NPC304741
0.9108	High Similarity	NPC43638
0.9108	High Similarity	NPC182634
0.9108	High Similarity	NPC122809
0.9108	High Similarity	NPC108831
0.9103	High Similarity	NPC477958
0.9103	High Similarity	NPC26195
0.9103	High Similarity	NPC169248
0.9103	High Similarity	NPC470604
0.9103	High Similarity	NPC97052
0.9103	High Similarity	NPC470603
0.9103	High Similarity	NPC72649
0.9103	High Similarity	NPC39351
0.9103	High Similarity	NPC470605
0.9103	High Similarity	NPC470681
0.9097	High Similarity	NPC210597
0.9097	High Similarity	NPC475790
0.9091	High Similarity	NPC61258
0.9085	High Similarity	NPC10097
0.9085	High Similarity	NPC218569
0.9085	High Similarity	NPC168085
0.9079	High Similarity	NPC472629
0.9079	High Similarity	NPC229190
0.9068	High Similarity	NPC255615
0.9068	High Similarity	NPC67037
0.9062	High Similarity	NPC124155
0.9062	High Similarity	NPC472581
0.9062	High Similarity	NPC471286
0.9062	High Similarity	NPC257566
0.9057	High Similarity	NPC259957
0.9057	High Similarity	NPC297987
0.9057	High Similarity	NPC253788
0.9057	High Similarity	NPC470125
0.9057	High Similarity	NPC92589
0.9057	High Similarity	NPC276377
0.9057	High Similarity	NPC471499
0.9057	High Similarity	NPC48093
0.9057	High Similarity	NPC170052
0.9057	High Similarity	NPC116458
0.9057	High Similarity	NPC476215
0.9057	High Similarity	NPC249281
0.9057	High Similarity	NPC289771
0.9057	High Similarity	NPC224530
0.9057	High Similarity	NPC181465
0.9057	High Similarity	NPC246943
0.9057	High Similarity	NPC265885
0.9057	High Similarity	NPC129217
0.9057	High Similarity	NPC85707
0.9057	High Similarity	NPC173582
0.9057	High Similarity	NPC159579
0.9057	High Similarity	NPC282169
0.9057	High Similarity	NPC215710
0.9057	High Similarity	NPC135846
0.9057	High Similarity	NPC216496

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC306978 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	812
0.2-0.3	1606
0.3-0.4	2511
0.4-0.5	2101
0.5-0.6	1161
0.6-0.7	449
0.7-0.8	173
0.8-0.85	21
0.85-0.9	25
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9355	High Similarity	NPD7075	Discontinued
0.9231	High Similarity	NPD4381	Clinical (unspecified phase)
0.9216	High Similarity	NPD4380	Phase 2
0.9193	High Similarity	NPD7804	Clinical (unspecified phase)
0.9161	High Similarity	NPD7096	Clinical (unspecified phase)
0.9097	High Similarity	NPD6801	Discontinued
0.8896	High Similarity	NPD3818	Discontinued
0.8889	High Similarity	NPD4378	Clinical (unspecified phase)
0.8797	High Similarity	NPD2393	Clinical (unspecified phase)
0.8795	High Similarity	NPD6559	Discontinued
0.8742	High Similarity	NPD1549	Phase 2
0.8735	High Similarity	NPD6797	Phase 2
0.8701	High Similarity	NPD6799	Approved
0.8688	High Similarity	NPD3882	Suspended
0.8683	High Similarity	NPD7251	Discontinued
0.8675	High Similarity	NPD1552	Clinical (unspecified phase)
0.8675	High Similarity	NPD1550	Clinical (unspecified phase)
0.8659	High Similarity	NPD6168	Clinical (unspecified phase)
0.8659	High Similarity	NPD6167	Clinical (unspecified phase)
0.8659	High Similarity	NPD6166	Phase 2
0.8654	High Similarity	NPD5403	Approved
0.8631	High Similarity	NPD4338	Clinical (unspecified phase)
0.8631	High Similarity	NPD7808	Phase 3
0.8616	High Similarity	NPD1934	Approved
0.8563	High Similarity	NPD7074	Phase 3
0.8553	High Similarity	NPD7411	Suspended
0.8526	High Similarity	NPD5401	Approved
0.8509	High Similarity	NPD8443	Clinical (unspecified phase)
0.8509	High Similarity	NPD5402	Approved
0.8509	High Similarity	NPD3817	Phase 2
0.8503	High Similarity	NPD7054	Approved
0.8491	Intermediate Similarity	NPD6599	Discontinued
0.8452	Intermediate Similarity	NPD7472	Approved
0.8447	Intermediate Similarity	NPD7819	Suspended
0.8421	Intermediate Similarity	NPD1510	Phase 2
0.8408	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD2796	Approved
0.8354	Intermediate Similarity	NPD1512	Approved
0.8344	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD5494	Approved
0.8228	Intermediate Similarity	NPD1511	Approved
0.8221	Intermediate Similarity	NPD2801	Approved
0.8214	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD1240	Approved
0.8144	Intermediate Similarity	NPD6959	Discontinued
0.8136	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD3749	Approved
0.8052	Intermediate Similarity	NPD1607	Approved
0.8024	Intermediate Similarity	NPD919	Approved
0.8012	Intermediate Similarity	NPD7768	Phase 2
0.8012	Intermediate Similarity	NPD3751	Discontinued
0.7975	Intermediate Similarity	NPD2800	Approved
0.7975	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7965	Intermediate Similarity	NPD5844	Phase 1
0.7963	Intermediate Similarity	NPD920	Approved
0.7956	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7937	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD1247	Approved
0.7925	Intermediate Similarity	NPD3750	Approved
0.7925	Intermediate Similarity	NPD4628	Phase 3
0.7898	Intermediate Similarity	NPD1551	Phase 2
0.7882	Intermediate Similarity	NPD3787	Discontinued
0.7882	Intermediate Similarity	NPD6232	Discontinued
0.7862	Intermediate Similarity	NPD1243	Approved
0.7849	Intermediate Similarity	NPD7473	Discontinued
0.7841	Intermediate Similarity	NPD8313	Approved
0.7841	Intermediate Similarity	NPD8312	Approved
0.784	Intermediate Similarity	NPD2533	Approved
0.784	Intermediate Similarity	NPD2532	Approved
0.784	Intermediate Similarity	NPD2534	Approved
0.7812	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD2935	Discontinued
0.7784	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD5953	Discontinued
0.7766	Intermediate Similarity	NPD7584	Approved
0.7744	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7733	Intermediate Similarity	NPD3926	Phase 2
0.7733	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD6780	Approved
0.773	Intermediate Similarity	NPD6776	Approved
0.773	Intermediate Similarity	NPD6779	Approved
0.773	Intermediate Similarity	NPD6778	Approved
0.773	Intermediate Similarity	NPD6782	Approved
0.773	Intermediate Similarity	NPD6777	Approved
0.773	Intermediate Similarity	NPD6781	Approved
0.7709	Intermediate Similarity	NPD8434	Phase 2
0.7701	Intermediate Similarity	NPD7435	Discontinued
0.7679	Intermediate Similarity	NPD1465	Phase 2
0.7679	Intermediate Similarity	NPD8455	Phase 2
0.7677	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD2313	Discontinued
0.7657	Intermediate Similarity	NPD7286	Phase 2
0.7654	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7625	Intermediate Similarity	NPD2344	Approved
0.7616	Intermediate Similarity	NPD7199	Phase 2
0.761	Intermediate Similarity	NPD3748	Approved
0.761	Intermediate Similarity	NPD2799	Discontinued
0.7595	Intermediate Similarity	NPD6651	Approved
0.758	Intermediate Similarity	NPD1613	Approved
0.758	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6798	Discontinued
0.755	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD6190	Approved
0.7545	Intermediate Similarity	NPD3226	Approved
0.7532	Intermediate Similarity	NPD6355	Discontinued
0.7515	Intermediate Similarity	NPD37	Approved
0.7513	Intermediate Similarity	NPD7698	Approved
0.7513	Intermediate Similarity	NPD7696	Phase 3
0.7513	Intermediate Similarity	NPD7697	Approved
0.75	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD7033	Discontinued
0.7485	Intermediate Similarity	NPD4965	Approved
0.7485	Intermediate Similarity	NPD4967	Phase 2
0.7485	Intermediate Similarity	NPD4966	Approved
0.7485	Intermediate Similarity	NPD1653	Approved
0.7474	Intermediate Similarity	NPD7871	Phase 2
0.7474	Intermediate Similarity	NPD7870	Phase 2
0.7468	Intermediate Similarity	NPD943	Approved
0.7468	Intermediate Similarity	NPD1203	Approved
0.7461	Intermediate Similarity	NPD7874	Approved
0.7461	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7459	Intermediate Similarity	NPD4360	Phase 2
0.7459	Intermediate Similarity	NPD6534	Approved
0.7459	Intermediate Similarity	NPD6535	Approved
0.7459	Intermediate Similarity	NPD4363	Phase 3
0.7452	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD7701	Phase 2
0.744	Intermediate Similarity	NPD7458	Discontinued
0.7439	Intermediate Similarity	NPD2309	Approved
0.7436	Intermediate Similarity	NPD6832	Phase 2
0.7432	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD1933	Approved
0.7419	Intermediate Similarity	NPD2798	Approved
0.7418	Intermediate Similarity	NPD8150	Discontinued
0.741	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7409	Intermediate Similarity	NPD8151	Discontinued
0.7407	Intermediate Similarity	NPD2346	Discontinued
0.7405	Intermediate Similarity	NPD6233	Phase 2
0.7401	Intermediate Similarity	NPD7228	Approved
0.7386	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD5710	Approved
0.7371	Intermediate Similarity	NPD5711	Approved
0.7362	Intermediate Similarity	NPD2424	Discontinued
0.7358	Intermediate Similarity	NPD7585	Approved
0.7353	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD7699	Phase 2
0.734	Intermediate Similarity	NPD7700	Phase 2
0.7337	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7801	Approved
0.7326	Intermediate Similarity	NPD4361	Phase 2
0.7326	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4908	Phase 1
0.732	Intermediate Similarity	NPD1610	Phase 2
0.7312	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD5124	Phase 1
0.7306	Intermediate Similarity	NPD7583	Approved
0.7292	Intermediate Similarity	NPD8319	Approved
0.7292	Intermediate Similarity	NPD8320	Phase 1
0.7288	Intermediate Similarity	NPD2403	Approved
0.7284	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7277	Intermediate Similarity	NPD6823	Phase 2
0.7273	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD5049	Phase 3
0.7261	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4060	Phase 1
0.7246	Intermediate Similarity	NPD7390	Discontinued
0.7245	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7245	Intermediate Similarity	NPD7783	Phase 2
0.7239	Intermediate Similarity	NPD6100	Approved
0.7239	Intermediate Similarity	NPD6099	Approved
0.7238	Intermediate Similarity	NPD7685	Pre-registration
0.7229	Intermediate Similarity	NPD2354	Approved
0.7229	Intermediate Similarity	NPD3887	Approved
0.7222	Intermediate Similarity	NPD1729	Discontinued
0.7212	Intermediate Similarity	NPD1652	Phase 2
0.7208	Intermediate Similarity	NPD1091	Approved
0.7205	Intermediate Similarity	NPD230	Phase 1
0.72	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD1471	Phase 3
0.7191	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD5058	Phase 3
0.7182	Intermediate Similarity	NPD3823	Discontinued
0.7178	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD7229	Phase 3
0.7171	Intermediate Similarity	NPD1548	Phase 1
0.717	Intermediate Similarity	NPD3027	Phase 3
0.7161	Intermediate Similarity	NPD9717	Approved
0.7151	Intermediate Similarity	NPD4287	Approved
0.7125	Intermediate Similarity	NPD3268	Approved
0.7125	Intermediate Similarity	NPD3764	Approved
0.7111	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD2654	Approved
0.7101	Intermediate Similarity	NPD4662	Approved

Structure

CID306978 OpenBabel06191716112D 31 34 0 0 1 0 0 0 0 0999 V2000 -3.1859 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 2.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 3.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 2.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 1.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5491 4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4538 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.6910 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 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 18 2 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 8 1 1 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 6 0 0 0 16 17 1 0 0 0 0 16 26 1 1 0 0 0 17 19 1 0 0 0 0 17 27 1 6 0 0 0 18 31 1 0 0 0 0 19 14 1 1 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 29 1 0 0 0 0 21 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9932617
ChEMBL	CHEMBL1645369
ZINC

Physicochemical Properties

Molecular Weight:	434.12
ALogP:	-3.9521
MLogP:	2.67
XLogP:	-0.405
# Rotatable Bonds:	11
Polar Surface Area:	177.14
# H-Bond Aceptor:	7
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	31

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