NPASS Natural Product

Natural Product: NPC20907

Natural Product ID:	NPC20907
Common Name:	Gericudranin E
IUPAC Name:	(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
Synonyms:	Gericudranin E
Molecular Formula:	C22H18O7
Standard InCHIKey:	SFDDCVYUBBUSMV-FCHUYYIVSA-N
Standard InCHI:	InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17-18(19(15)26)20(27)21(28)22(29-17)12-3-7-14(24)8-4-12/h1-8,10,21-26,28H,9H2/t21-,22+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)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
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	fruits			PMID[19113968]

Biological Activity

Activity Type	# Activity
ED50	5
IC50	1

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	2.9	ug/ml	8254344
NPT390	Cell Line	LOX IMVI	Homo sapiens	ED50	=	12.5	ug/ml	20934335
NPT371	Cell Line	UO-31	Homo sapiens	ED50	=	7.6	ug/ml	24878195
NPT386	Cell Line	KM12	Homo sapiens	ED50	=	11.9	ug/ml	25016370
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	41800	nM	15921418
NPT5528	Cell Line	MOLT-4F	Homo sapiens	ED50	=	10.7	ug/ml	25646964

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 NPC20907 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	323
0.1-0.2	1102
0.2-0.3	2305
0.3-0.4	5565
0.4-0.5	7359
0.5-0.6	2960
0.6-0.7	3818
0.7-0.8	3974
0.8-0.85	1638
0.85-0.9	1391
0.9-0.95	417
0.95-1	37

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC244250
0.9733	High Similarity	NPC123544
0.973	High Similarity	NPC268193
0.9728	High Similarity	NPC254412
0.9728	High Similarity	NPC262038
0.9728	High Similarity	NPC278476
0.9728	High Similarity	NPC262039
0.9728	High Similarity	NPC319910
0.9664	High Similarity	NPC111341
0.9664	High Similarity	NPC259710
0.9664	High Similarity	NPC304745
0.9664	High Similarity	NPC304207
0.9664	High Similarity	NPC217706
0.9664	High Similarity	NPC48579
0.9664	High Similarity	NPC207809
0.9662	High Similarity	NPC35567
0.9662	High Similarity	NPC138288
0.9662	High Similarity	NPC216035
0.9662	High Similarity	NPC217149
0.9662	High Similarity	NPC243171
0.9662	High Similarity	NPC171651
0.966	High Similarity	NPC105136
0.96	High Similarity	NPC208152
0.96	High Similarity	NPC78492
0.9597	High Similarity	NPC293286
0.9597	High Similarity	NPC248793
0.9597	High Similarity	NPC180301
0.9595	High Similarity	NPC289774
0.9595	High Similarity	NPC328740
0.9595	High Similarity	NPC209846
0.9595	High Similarity	NPC477897
0.953	High Similarity	NPC56232
0.953	High Similarity	NPC10807
0.953	High Similarity	NPC244583
0.953	High Similarity	NPC475790
0.953	High Similarity	NPC150123
0.953	High Similarity	NPC161881
0.9481	High Similarity	NPC63438
0.947	High Similarity	NPC20530
0.947	High Similarity	NPC10754
0.947	High Similarity	NPC215917
0.9467	High Similarity	NPC311579
0.9467	High Similarity	NPC326592
0.9467	High Similarity	NPC472583
0.9467	High Similarity	NPC112701
0.9467	High Similarity	NPC7989
0.9467	High Similarity	NPC223701
0.9467	High Similarity	NPC236756
0.9467	High Similarity	NPC109594
0.9463	High Similarity	NPC471677
0.9463	High Similarity	NPC474021
0.9463	High Similarity	NPC474023
0.9463	High Similarity	NPC263384
0.9463	High Similarity	NPC471676
0.9463	High Similarity	NPC472422
0.9463	High Similarity	NPC244577
0.9463	High Similarity	NPC472420
0.9456	High Similarity	NPC176869
0.9456	High Similarity	NPC3779
0.9456	High Similarity	NPC122828
0.9456	High Similarity	NPC476182
0.9456	High Similarity	NPC44721
0.9456	High Similarity	NPC40086
0.9456	High Similarity	NPC211466
0.9452	High Similarity	NPC62290
0.9452	High Similarity	NPC279417
0.9452	High Similarity	NPC326506
0.9452	High Similarity	NPC470135
0.9452	High Similarity	NPC208176
0.9452	High Similarity	NPC470136
0.9452	High Similarity	NPC142731
0.9452	High Similarity	NPC306607
0.9452	High Similarity	NPC39045
0.9452	High Similarity	NPC4152
0.9452	High Similarity	NPC49130
0.9404	High Similarity	NPC476169
0.9404	High Similarity	NPC477958
0.94	High Similarity	NPC210597
0.9396	High Similarity	NPC124478
0.9396	High Similarity	NPC177308
0.9392	High Similarity	NPC218569
0.9388	High Similarity	NPC470134
0.9388	High Similarity	NPC470132
0.9388	High Similarity	NPC148011
0.9388	High Similarity	NPC472629
0.9388	High Similarity	NPC1940
0.9388	High Similarity	NPC473078
0.9388	High Similarity	NPC470133
0.9388	High Similarity	NPC470131
0.9388	High Similarity	NPC109183
0.9351	High Similarity	NPC97812
0.9351	High Similarity	NPC289771
0.9351	High Similarity	NPC142252
0.9346	High Similarity	NPC22192
0.9342	High Similarity	NPC471787
0.9338	High Similarity	NPC88983
0.9338	High Similarity	NPC469405
0.9338	High Similarity	NPC100134
0.9338	High Similarity	NPC209760
0.9333	High Similarity	NPC472636
0.9329	High Similarity	NPC89442
0.9329	High Similarity	NPC472628
0.9324	High Similarity	NPC472627
0.9324	High Similarity	NPC21835
0.9324	High Similarity	NPC472918
0.932	High Similarity	NPC87486
0.932	High Similarity	NPC470890
0.932	High Similarity	NPC124780
0.9299	High Similarity	NPC260266
0.929	High Similarity	NPC259834
0.929	High Similarity	NPC131745
0.929	High Similarity	NPC476247
0.9286	High Similarity	NPC282009
0.9286	High Similarity	NPC287328
0.9286	High Similarity	NPC306978
0.9276	High Similarity	NPC471116
0.9276	High Similarity	NPC470681
0.9272	High Similarity	NPC473996
0.9267	High Similarity	NPC61258
0.9262	High Similarity	NPC296869
0.9262	High Similarity	NPC10097
0.9262	High Similarity	NPC122894
0.9257	High Similarity	NPC228779
0.9257	High Similarity	NPC229190
0.9231	High Similarity	NPC278419
0.9231	High Similarity	NPC472625
0.9231	High Similarity	NPC66087
0.9231	High Similarity	NPC179198
0.9231	High Similarity	NPC183672
0.9226	High Similarity	NPC471499
0.9221	High Similarity	NPC53545
0.9221	High Similarity	NPC295090
0.9221	High Similarity	NPC117418
0.9216	High Similarity	NPC146636
0.9211	High Similarity	NPC203080
0.9205	High Similarity	NPC316960
0.9205	High Similarity	NPC472580
0.9205	High Similarity	NPC148945
0.9205	High Similarity	NPC474772
0.9205	High Similarity	NPC204561
0.9205	High Similarity	NPC317715
0.9205	High Similarity	NPC471229
0.9205	High Similarity	NPC472423
0.9205	High Similarity	NPC309512
0.9205	High Similarity	NPC78835
0.9205	High Similarity	NPC474744
0.9205	High Similarity	NPC178484
0.9205	High Similarity	NPC471675
0.92	High Similarity	NPC3642
0.92	High Similarity	NPC5173
0.92	High Similarity	NPC139966
0.92	High Similarity	NPC470461
0.92	High Similarity	NPC307052
0.92	High Similarity	NPC277032
0.9195	High Similarity	NPC470670
0.9195	High Similarity	NPC91902
0.9195	High Similarity	NPC85773
0.9195	High Similarity	NPC473133
0.9195	High Similarity	NPC296998
0.9195	High Similarity	NPC47388
0.9195	High Similarity	NPC473077
0.9189	High Similarity	NPC273538
0.9189	High Similarity	NPC216538
0.9189	High Similarity	NPC224714
0.9184	High Similarity	NPC32739
0.9184	High Similarity	NPC265040
0.9184	High Similarity	NPC227579
0.9184	High Similarity	NPC64915
0.9184	High Similarity	NPC223500
0.9184	High Similarity	NPC328164
0.9184	High Similarity	NPC220998
0.9184	High Similarity	NPC10937
0.9184	High Similarity	NPC66515
0.9184	High Similarity	NPC296917
0.9184	High Similarity	NPC324436
0.9184	High Similarity	NPC40833
0.9184	High Similarity	NPC306829
0.9184	High Similarity	NPC324134
0.9184	High Similarity	NPC76372
0.9184	High Similarity	NPC182852
0.9184	High Similarity	NPC161506
0.9184	High Similarity	NPC107572
0.9184	High Similarity	NPC37496
0.9184	High Similarity	NPC78
0.9184	High Similarity	NPC166934
0.9184	High Similarity	NPC166482
0.9184	High Similarity	NPC194432
0.9184	High Similarity	NPC148757
0.9184	High Similarity	NPC125855
0.9184	High Similarity	NPC76338
0.9184	High Similarity	NPC177354
0.9184	High Similarity	NPC1089
0.9184	High Similarity	NPC228504
0.9184	High Similarity	NPC167624
0.9182	High Similarity	NPC279209
0.9182	High Similarity	NPC102277
0.9172	High Similarity	NPC125039
0.9172	High Similarity	NPC58223
0.9172	High Similarity	NPC7154
0.9172	High Similarity	NPC7688

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC20907 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	318
0.1-0.2	832
0.2-0.3	1543
0.3-0.4	2522
0.4-0.5	2051
0.5-0.6	1162
0.6-0.7	497
0.7-0.8	179
0.8-0.85	31
0.85-0.9	15
0.9-0.95	11
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9396	High Similarity	NPD4380	Phase 2
0.9189	High Similarity	NPD4378	Clinical (unspecified phase)
0.9172	High Similarity	NPD6168	Clinical (unspecified phase)
0.9172	High Similarity	NPD6166	Phase 2
0.9172	High Similarity	NPD6167	Clinical (unspecified phase)
0.9156	High Similarity	NPD7075	Discontinued
0.9085	High Similarity	NPD7096	Clinical (unspecified phase)
0.9085	High Similarity	NPD2393	Clinical (unspecified phase)
0.9032	High Similarity	NPD4381	Clinical (unspecified phase)
0.9026	High Similarity	NPD8443	Clinical (unspecified phase)
0.9	High Similarity	NPD7804	Clinical (unspecified phase)
0.8973	High Similarity	NPD1552	Clinical (unspecified phase)
0.8973	High Similarity	NPD1550	Clinical (unspecified phase)
0.8912	High Similarity	NPD1549	Phase 2
0.8896	High Similarity	NPD1934	Approved
0.8896	High Similarity	NPD6801	Discontinued
0.8831	High Similarity	NPD7411	Suspended
0.8808	High Similarity	NPD7410	Clinical (unspecified phase)
0.8627	High Similarity	NPD1512	Approved
0.8625	High Similarity	NPD6959	Discontinued
0.8618	High Similarity	NPD6799	Approved
0.8608	High Similarity	NPD4868	Clinical (unspecified phase)
0.8581	High Similarity	NPD1510	Phase 2
0.8571	High Similarity	NPD5403	Approved
0.8545	High Similarity	NPD6797	Phase 2
0.8523	High Similarity	NPD2796	Approved
0.8497	Intermediate Similarity	NPD1511	Approved
0.8494	Intermediate Similarity	NPD7251	Discontinued
0.8491	Intermediate Similarity	NPD3882	Suspended
0.8485	Intermediate Similarity	NPD7074	Phase 3
0.8481	Intermediate Similarity	NPD2801	Approved
0.8466	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD7808	Phase 3
0.8443	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD5401	Approved
0.8434	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8428	Intermediate Similarity	NPD3817	Phase 2
0.8428	Intermediate Similarity	NPD5402	Approved
0.8424	Intermediate Similarity	NPD7054	Approved
0.8408	Intermediate Similarity	NPD6599	Discontinued
0.8383	Intermediate Similarity	NPD6559	Discontinued
0.8375	Intermediate Similarity	NPD7768	Phase 2
0.8373	Intermediate Similarity	NPD7472	Approved
0.8365	Intermediate Similarity	NPD7819	Suspended
0.8364	Intermediate Similarity	NPD3818	Discontinued
0.8333	Intermediate Similarity	NPD5494	Approved
0.8313	Intermediate Similarity	NPD5844	Phase 1
0.8311	Intermediate Similarity	NPD1240	Approved
0.8235	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.821	Intermediate Similarity	NPD3749	Approved
0.82	Intermediate Similarity	NPD1607	Approved
0.8121	Intermediate Similarity	NPD6232	Discontinued
0.8084	Intermediate Similarity	NPD7473	Discontinued
0.8079	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.8065	Intermediate Similarity	NPD3750	Approved
0.8054	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2800	Approved
0.7955	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7949	Intermediate Similarity	NPD4628	Phase 3
0.7929	Intermediate Similarity	NPD3751	Discontinued
0.7922	Intermediate Similarity	NPD1551	Phase 2
0.7919	Intermediate Similarity	NPD4908	Phase 1
0.7904	Intermediate Similarity	NPD3787	Discontinued
0.7861	Intermediate Similarity	NPD8312	Approved
0.7861	Intermediate Similarity	NPD8313	Approved
0.7829	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD6798	Discontinued
0.7815	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD2935	Discontinued
0.7805	Intermediate Similarity	NPD8455	Phase 2
0.7803	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD4360	Phase 2
0.7765	Intermediate Similarity	NPD4363	Phase 3
0.7764	Intermediate Similarity	NPD920	Approved
0.775	Intermediate Similarity	NPD2534	Approved
0.775	Intermediate Similarity	NPD2532	Approved
0.775	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD2533	Approved
0.7742	Intermediate Similarity	NPD3748	Approved
0.7738	Intermediate Similarity	NPD1247	Approved
0.7736	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD6651	Approved
0.7725	Intermediate Similarity	NPD919	Approved
0.7707	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1465	Phase 2
0.7697	Intermediate Similarity	NPD2313	Discontinued
0.7688	Intermediate Similarity	NPD7390	Discontinued
0.7688	Intermediate Similarity	NPD5953	Discontinued
0.7687	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7674	Intermediate Similarity	NPD7286	Phase 2
0.7669	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD1243	Approved
0.765	Intermediate Similarity	NPD6776	Approved
0.765	Intermediate Similarity	NPD6782	Approved
0.765	Intermediate Similarity	NPD6781	Approved
0.765	Intermediate Similarity	NPD6778	Approved
0.765	Intermediate Similarity	NPD6780	Approved
0.765	Intermediate Similarity	NPD6777	Approved
0.765	Intermediate Similarity	NPD6779	Approved
0.7647	Intermediate Similarity	NPD6233	Phase 2
0.7647	Intermediate Similarity	NPD3926	Phase 2
0.7643	Intermediate Similarity	NPD2344	Approved
0.7628	Intermediate Similarity	NPD2799	Discontinued
0.761	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD943	Approved
0.7594	Intermediate Similarity	NPD7584	Approved
0.7568	Intermediate Similarity	NPD1610	Phase 2
0.7566	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD3226	Approved
0.7548	Intermediate Similarity	NPD5124	Phase 1
0.7548	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7527	Intermediate Similarity	NPD7435	Discontinued
0.7516	Intermediate Similarity	NPD7033	Discontinued
0.7516	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7870	Phase 2
0.7487	Intermediate Similarity	NPD7871	Phase 2
0.7484	Intermediate Similarity	NPD2424	Discontinued
0.7483	Intermediate Similarity	NPD1203	Approved
0.747	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6099	Approved
0.7468	Intermediate Similarity	NPD6100	Approved
0.7455	Intermediate Similarity	NPD7458	Discontinued
0.7453	Intermediate Similarity	NPD6190	Approved
0.7453	Intermediate Similarity	NPD2309	Approved
0.7444	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7442	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6355	Discontinued
0.7433	Intermediate Similarity	NPD7698	Approved
0.7433	Intermediate Similarity	NPD7697	Approved
0.7433	Intermediate Similarity	NPD7696	Phase 3
0.743	Intermediate Similarity	NPD8434	Phase 2
0.7427	Intermediate Similarity	NPD7199	Phase 2
0.7421	Intermediate Similarity	NPD2346	Discontinued
0.7421	Intermediate Similarity	NPD8151	Discontinued
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7403	Intermediate Similarity	NPD3027	Phase 3
0.7377	Intermediate Similarity	NPD6534	Approved
0.7377	Intermediate Similarity	NPD6535	Approved
0.7374	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD7701	Phase 2
0.7344	Intermediate Similarity	NPD7783	Phase 2
0.7344	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD6832	Phase 2
0.7337	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4361	Phase 2
0.7329	Intermediate Similarity	NPD1652	Phase 2
0.7299	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD7874	Approved
0.7292	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD3823	Discontinued
0.7284	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5710	Approved
0.7283	Intermediate Similarity	NPD7229	Phase 3
0.7283	Intermediate Similarity	NPD5711	Approved
0.7273	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD4060	Phase 1
0.7258	Intermediate Similarity	NPD7699	Phase 2
0.7258	Intermediate Similarity	NPD7700	Phase 2
0.7256	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD7801	Approved
0.7253	Intermediate Similarity	NPD4287	Approved
0.725	Intermediate Similarity	NPD5406	Approved
0.725	Intermediate Similarity	NPD5408	Approved
0.725	Intermediate Similarity	NPD5405	Approved
0.725	Intermediate Similarity	NPD5404	Approved
0.7244	Intermediate Similarity	NPD3268	Approved
0.7219	Intermediate Similarity	NPD37	Approved
0.7219	Intermediate Similarity	NPD6844	Discontinued
0.7216	Intermediate Similarity	NPD7228	Approved
0.7215	Intermediate Similarity	NPD1933	Approved
0.7215	Intermediate Similarity	NPD230	Phase 1
0.7212	Intermediate Similarity	NPD4662	Approved
0.7212	Intermediate Similarity	NPD4661	Approved
0.7209	Intermediate Similarity	NPD6234	Discontinued
0.7208	Intermediate Similarity	NPD2798	Approved
0.72	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD2403	Approved
0.7196	Intermediate Similarity	NPD6823	Phase 2
0.7193	Intermediate Similarity	NPD4966	Approved
0.7193	Intermediate Similarity	NPD4967	Phase 2
0.7193	Intermediate Similarity	NPD4965	Approved
0.719	Intermediate Similarity	NPD3225	Approved
0.7188	Intermediate Similarity	NPD7585	Approved
0.7186	Intermediate Similarity	NPD1653	Approved
0.7179	Intermediate Similarity	NPD4625	Phase 3
0.7178	Intermediate Similarity	NPD7003	Approved
0.7171	Intermediate Similarity	NPD9717	Approved
0.7169	Intermediate Similarity	NPD5049	Phase 3
0.7161	Intermediate Similarity	NPD2861	Phase 2
0.7152	Intermediate Similarity	NPD7213	Phase 3
0.7152	Intermediate Similarity	NPD7212	Phase 2
0.7143	Intermediate Similarity	NPD2797	Approved
0.7135	Intermediate Similarity	NPD7583	Approved
0.7135	Intermediate Similarity	NPD1729	Discontinued

Structure

NPC20907 OpenBabel07101718202D 29 32 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 4.3301 -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 6.0622 -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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 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 -1.7321 -2.0000 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 5 1 0 0 0 0 1 11 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 12 1 1 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559902
ChEMBL	CHEMBL454853
ZINC

Physicochemical Properties

Molecular Weight:	394.11
ALogP:	-2.4707
MLogP:	3.11
XLogP:	2.132
# Rotatable Bonds:	8
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	29

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