NPASS Natural Product

Natural Product: NPC100818

Natural Product ID:	NPC100818
Common Name:	3-(2'-Hydroxy-P-O-Beta-D-Glucopyranosyloxyphenyl)-4,7-Dihydroxy-2H-1-Benzopyran-2-One
IUPAC Name:	4,7-dihydroxy-3-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-2-one
Synonyms:	asphodelin A 4'-O-beta-D-glucoside
Molecular Formula:	C21H20O11
Standard InCHIKey:	OEZWCAHAQBRTTP-FKRBRYKNSA-N
Standard InCHI:	InChI=1S/C21H20O11/c22-7-14-17(26)18(27)19(28)21(32-14)30-9-2-4-10(12(24)6-9)15-16(25)11-3-1-8(23)5-13(11)31-20(15)29/h1-6,14,17-19,21-28H,7H2/t14-,17-,18+,19-,21-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)c2c(=O)oc3c(c2O)ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO28151	Asphodelus microcarpus	Species	Asphodelaceae	Eukaryota		PMID[17253862]
NPO28151	Asphodelus microcarpus	Species	Asphodelaceae	Eukaryota	Root	PMID[17253862]
NPO28151	Asphodelus microcarpus	Species	Asphodelaceae	Eukaryota	bulb	PMID[17253862]

Biological Activity

Activity Type	# Activity
MIC	5

Activity Type	# Activity
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	17253862
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	128	ug/ml	17253862
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256	ug/ml	17253862
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	512	ug/ml	17253862
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	MIC	=	1024	ug/ml	17253862

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 NPC100818 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	273
0.1-0.2	1033
0.2-0.3	2398
0.3-0.4	5391
0.4-0.5	6944
0.5-0.6	3830
0.6-0.7	3940
0.7-0.8	5430
0.8-0.85	1162
0.85-0.9	425
0.9-0.95	63
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9375	High Similarity	NPC226722
0.9216	High Similarity	NPC282169
0.92	High Similarity	NPC39360
0.92	High Similarity	NPC143851
0.92	High Similarity	NPC210003
0.92	High Similarity	NPC29763
0.92	High Similarity	NPC83283
0.9184	High Similarity	NPC302989
0.9156	High Similarity	NPC27942
0.9139	High Similarity	NPC27408
0.9139	High Similarity	NPC95090
0.9122	High Similarity	NPC287294
0.9091	High Similarity	NPC472994
0.9091	High Similarity	NPC101636
0.9091	High Similarity	NPC477629
0.9091	High Similarity	NPC270675
0.9091	High Similarity	NPC85707
0.9091	High Similarity	NPC195685
0.9091	High Similarity	NPC129217
0.9091	High Similarity	NPC48093
0.9091	High Similarity	NPC210961
0.9091	High Similarity	NPC159579
0.9091	High Similarity	NPC477628
0.9091	High Similarity	NPC259957
0.9091	High Similarity	NPC216496
0.9091	High Similarity	NPC224530
0.9079	High Similarity	NPC307938
0.9079	High Similarity	NPC127406
0.9079	High Similarity	NPC203500
0.9079	High Similarity	NPC323593
0.906	High Similarity	NPC103116
0.9034	High Similarity	NPC245219
0.9034	High Similarity	NPC31081
0.9032	High Similarity	NPC298171
0.902	High Similarity	NPC156457
0.902	High Similarity	NPC54802
0.902	High Similarity	NPC77672
0.902	High Similarity	NPC129827
0.902	High Similarity	NPC65003
0.902	High Similarity	NPC135391
0.902	High Similarity	NPC78263
0.902	High Similarity	NPC473512
0.902	High Similarity	NPC182634
0.902	High Similarity	NPC43638
0.902	High Similarity	NPC313163
0.902	High Similarity	NPC122809
0.902	High Similarity	NPC197304
0.902	High Similarity	NPC197896
0.902	High Similarity	NPC258035
0.902	High Similarity	NPC161749
0.902	High Similarity	NPC60966
0.902	High Similarity	NPC44931
0.902	High Similarity	NPC133671
0.902	High Similarity	NPC108831
0.9013	High Similarity	NPC169248
0.9013	High Similarity	NPC97052
0.9013	High Similarity	NPC39351
0.9013	High Similarity	NPC26195
0.9013	High Similarity	NPC72649
0.9007	High Similarity	NPC259182
0.9007	High Similarity	NPC88484
0.9007	High Similarity	NPC259767
0.9007	High Similarity	NPC121001
0.8974	High Similarity	NPC80068
0.8974	High Similarity	NPC121703
0.8961	High Similarity	NPC138811
0.8961	High Similarity	NPC473634
0.8961	High Similarity	NPC111929
0.8961	High Similarity	NPC43761
0.8961	High Similarity	NPC22062
0.8961	High Similarity	NPC104677
0.8961	High Similarity	NPC41121
0.8961	High Similarity	NPC320283
0.8961	High Similarity	NPC472459
0.8961	High Similarity	NPC73511
0.8954	High Similarity	NPC206378
0.8954	High Similarity	NPC170475
0.8954	High Similarity	NPC261866
0.8951	High Similarity	NPC166180
0.8951	High Similarity	NPC103409
0.8947	High Similarity	NPC106625
0.894	High Similarity	NPC53587
0.894	High Similarity	NPC169404
0.894	High Similarity	NPC176186
0.8917	High Similarity	NPC72016
0.8917	High Similarity	NPC129264
0.8917	High Similarity	NPC19240
0.8917	High Similarity	NPC205824
0.8917	High Similarity	NPC139060
0.8917	High Similarity	NPC85751
0.891	High Similarity	NPC472876
0.8903	High Similarity	NPC470405
0.8903	High Similarity	NPC473623
0.8903	High Similarity	NPC304741
0.8903	High Similarity	NPC136761
0.8903	High Similarity	NPC471079
0.8903	High Similarity	NPC187379
0.8896	High Similarity	NPC6985
0.8889	High Similarity	NPC99233
0.8882	High Similarity	NPC150442
0.8874	High Similarity	NPC191154
0.8861	High Similarity	NPC298666
0.8861	High Similarity	NPC473278
0.8861	High Similarity	NPC89809
0.8861	High Similarity	NPC68592
0.8861	High Similarity	NPC262222
0.8861	High Similarity	NPC64425
0.8861	High Similarity	NPC260504
0.8854	High Similarity	NPC121290
0.8846	High Similarity	NPC215710
0.8846	High Similarity	NPC170052
0.8846	High Similarity	NPC249281
0.8846	High Similarity	NPC163242
0.8846	High Similarity	NPC116458
0.8846	High Similarity	NPC173582
0.8846	High Similarity	NPC246943
0.8846	High Similarity	NPC476215
0.8846	High Similarity	NPC297987
0.8846	High Similarity	NPC64305
0.8846	High Similarity	NPC135846
0.8846	High Similarity	NPC139320
0.8846	High Similarity	NPC47923
0.8846	High Similarity	NPC276377
0.8846	High Similarity	NPC473438
0.8846	High Similarity	NPC265885
0.8846	High Similarity	NPC253788
0.8846	High Similarity	NPC470125
0.8846	High Similarity	NPC303913
0.8846	High Similarity	NPC181465
0.8839	High Similarity	NPC308265
0.8836	High Similarity	NPC476442
0.8836	High Similarity	NPC215512
0.8831	High Similarity	NPC149368
0.8831	High Similarity	NPC265480
0.8831	High Similarity	NPC295613
0.8831	High Similarity	NPC45165
0.8831	High Similarity	NPC473657
0.8824	High Similarity	NPC299435
0.8824	High Similarity	NPC185103
0.8824	High Similarity	NPC260604
0.8816	High Similarity	NPC134819
0.8812	High Similarity	NPC235260
0.8812	High Similarity	NPC155763
0.8812	High Similarity	NPC20505
0.8808	High Similarity	NPC107197
0.8803	High Similarity	NPC307289
0.88	High Similarity	NPC4958
0.88	High Similarity	NPC92054
0.88	High Similarity	NPC140722
0.8792	High Similarity	NPC291153
0.8792	High Similarity	NPC107120
0.8792	High Similarity	NPC74320
0.879	High Similarity	NPC77660
0.879	High Similarity	NPC475382
0.879	High Similarity	NPC131745
0.879	High Similarity	NPC189142
0.879	High Similarity	NPC240306
0.879	High Similarity	NPC44947
0.879	High Similarity	NPC150164
0.8784	High Similarity	NPC471028
0.8782	High Similarity	NPC203020
0.8782	High Similarity	NPC153342
0.8782	High Similarity	NPC271479
0.8782	High Similarity	NPC472320
0.8782	High Similarity	NPC200708
0.8782	High Similarity	NPC289346
0.8782	High Similarity	NPC239966
0.8782	High Similarity	NPC246469
0.8782	High Similarity	NPC142860
0.8782	High Similarity	NPC271270
0.8782	High Similarity	NPC97285
0.8776	High Similarity	NPC65833
0.8774	High Similarity	NPC288084
0.8774	High Similarity	NPC23817
0.8766	High Similarity	NPC473241
0.8759	High Similarity	NPC87777
0.8759	High Similarity	NPC262328
0.8758	High Similarity	NPC172807
0.8758	High Similarity	NPC211594
0.8758	High Similarity	NPC190003
0.8758	High Similarity	NPC175107
0.8758	High Similarity	NPC254540
0.875	High Similarity	NPC93619
0.875	High Similarity	NPC138927
0.8742	High Similarity	NPC22137
0.8742	High Similarity	NPC199335
0.8734	High Similarity	NPC270335
0.8734	High Similarity	NPC311850
0.8734	High Similarity	NPC124155
0.8734	High Similarity	NPC278419
0.8734	High Similarity	NPC257566
0.8734	High Similarity	NPC473644
0.8734	High Similarity	NPC309025
0.8734	High Similarity	NPC179198
0.8734	High Similarity	NPC88023
0.8734	High Similarity	NPC191306
0.8734	High Similarity	NPC243930
0.8734	High Similarity	NPC19709
0.8734	High Similarity	NPC66087
0.8734	High Similarity	NPC168822

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC100818 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	276
0.1-0.2	778
0.2-0.3	1581
0.3-0.4	2578
0.4-0.5	2011
0.5-0.6	1260
0.6-0.7	489
0.7-0.8	158
0.8-0.85	26
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.902	High Similarity	NPD4381	Clinical (unspecified phase)
0.865	High Similarity	NPD4338	Clinical (unspecified phase)
0.8519	High Similarity	NPD7054	Approved
0.8519	High Similarity	NPD7804	Clinical (unspecified phase)
0.8497	Intermediate Similarity	NPD1653	Approved
0.8471	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8466	Intermediate Similarity	NPD7472	Approved
0.8457	Intermediate Similarity	NPD3818	Discontinued
0.8431	Intermediate Similarity	NPD5403	Approved
0.8415	Intermediate Similarity	NPD6797	Phase 2
0.8387	Intermediate Similarity	NPD4380	Phase 2
0.8364	Intermediate Similarity	NPD7251	Discontinued
0.8354	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD8455	Phase 2
0.8313	Intermediate Similarity	NPD7808	Phase 3
0.8301	Intermediate Similarity	NPD5401	Approved
0.8291	Intermediate Similarity	NPD5402	Approved
0.8253	Intermediate Similarity	NPD6559	Discontinued
0.8187	Intermediate Similarity	NPD7075	Discontinued
0.8165	Intermediate Similarity	NPD6801	Discontinued
0.8158	Intermediate Similarity	NPD3750	Approved
0.8151	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1652	Phase 2
0.8079	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8028	Intermediate Similarity	NPD1091	Approved
0.8026	Intermediate Similarity	NPD1549	Phase 2
0.8012	Intermediate Similarity	NPD7228	Approved
0.8	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6799	Approved
0.7987	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5124	Phase 1
0.7987	Intermediate Similarity	NPD7411	Suspended
0.7976	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD3817	Phase 2
0.7937	Intermediate Similarity	NPD37	Approved
0.7937	Intermediate Similarity	NPD1934	Approved
0.7922	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD6234	Discontinued
0.7902	Intermediate Similarity	NPD422	Phase 1
0.7901	Intermediate Similarity	NPD4967	Phase 2
0.7901	Intermediate Similarity	NPD4966	Approved
0.7901	Intermediate Similarity	NPD4965	Approved
0.7892	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6166	Phase 2
0.7888	Intermediate Similarity	NPD2801	Approved
0.7888	Intermediate Similarity	NPD1465	Phase 2
0.7888	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD3225	Approved
0.7857	Intermediate Similarity	NPD5844	Phase 1
0.7843	Intermediate Similarity	NPD7266	Discontinued
0.7836	Intermediate Similarity	NPD8313	Approved
0.7836	Intermediate Similarity	NPD8312	Approved
0.7834	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD3748	Approved
0.7818	Intermediate Similarity	NPD7199	Phase 2
0.7808	Intermediate Similarity	NPD2797	Approved
0.7806	Intermediate Similarity	NPD4628	Phase 3
0.78	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD1613	Approved
0.7785	Intermediate Similarity	NPD6798	Discontinued
0.7778	Intermediate Similarity	NPD1551	Phase 2
0.7771	Intermediate Similarity	NPD1511	Approved
0.7764	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD1548	Phase 1
0.7733	Intermediate Similarity	NPD6233	Phase 2
0.773	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7719	Intermediate Similarity	NPD7685	Pre-registration
0.7712	Intermediate Similarity	NPD1510	Phase 2
0.7702	Intermediate Similarity	NPD6599	Discontinued
0.7692	Intermediate Similarity	NPD3751	Discontinued
0.7683	Intermediate Similarity	NPD7768	Phase 2
0.7673	Intermediate Similarity	NPD1512	Approved
0.7669	Intermediate Similarity	NPD7819	Suspended
0.7667	Intermediate Similarity	NPD3268	Approved
0.7665	Intermediate Similarity	NPD3787	Discontinued
0.7662	Intermediate Similarity	NPD2796	Approved
0.7651	Intermediate Similarity	NPD4908	Phase 1
0.7647	Intermediate Similarity	NPD7097	Phase 1
0.7636	Intermediate Similarity	NPD3749	Approved
0.7628	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD7585	Approved
0.7619	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD7240	Approved
0.761	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD7033	Discontinued
0.7576	Intermediate Similarity	NPD3882	Suspended
0.7574	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD7583	Approved
0.7568	Intermediate Similarity	NPD1203	Approved
0.755	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD1296	Phase 2
0.7547	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD1610	Phase 2
0.7533	Intermediate Similarity	NPD6832	Phase 2
0.7533	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6190	Approved
0.7516	Intermediate Similarity	NPD1933	Approved
0.7516	Intermediate Similarity	NPD6355	Discontinued
0.7516	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7456	Intermediate Similarity	NPD6232	Discontinued
0.7452	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD1240	Approved
0.7443	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD4340	Discontinued
0.7396	Intermediate Similarity	NPD6959	Discontinued
0.7386	Intermediate Similarity	NPD4062	Phase 3
0.738	Intermediate Similarity	NPD7584	Approved
0.7372	Intermediate Similarity	NPD4308	Phase 3
0.7368	Intermediate Similarity	NPD3027	Phase 3
0.7365	Intermediate Similarity	NPD1481	Phase 2
0.7355	Intermediate Similarity	NPD1607	Approved
0.7337	Intermediate Similarity	NPD5494	Approved
0.7333	Intermediate Similarity	NPD3267	Approved
0.7333	Intermediate Similarity	NPD3266	Approved
0.7326	Intermediate Similarity	NPD7473	Discontinued
0.7325	Intermediate Similarity	NPD2935	Discontinued
0.732	Intermediate Similarity	NPD2313	Discontinued
0.7317	Intermediate Similarity	NPD7458	Discontinued
0.7317	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7316	Intermediate Similarity	NPD7783	Phase 2
0.7316	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD4288	Approved
0.7301	Intermediate Similarity	NPD920	Approved
0.7297	Intermediate Similarity	NPD1535	Discovery
0.729	Intermediate Similarity	NPD230	Phase 1
0.7284	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD1894	Discontinued
0.7248	Intermediate Similarity	NPD9717	Approved
0.7233	Intermediate Similarity	NPD2424	Discontinued
0.7222	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7435	Discontinued
0.7211	Intermediate Similarity	NPD8151	Discontinued
0.719	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7189	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD447	Suspended
0.7178	Intermediate Similarity	NPD2534	Approved
0.7178	Intermediate Similarity	NPD2533	Approved
0.7178	Intermediate Similarity	NPD2532	Approved
0.7168	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7159	Intermediate Similarity	NPD5953	Discontinued
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7151	Intermediate Similarity	NPD6778	Approved
0.7151	Intermediate Similarity	NPD6781	Approved
0.7151	Intermediate Similarity	NPD6779	Approved
0.7151	Intermediate Similarity	NPD6782	Approved
0.7151	Intermediate Similarity	NPD6780	Approved
0.7151	Intermediate Similarity	NPD6776	Approved
0.7151	Intermediate Similarity	NPD6777	Approved
0.7143	Intermediate Similarity	NPD7286	Phase 2
0.7128	Intermediate Similarity	NPD7680	Approved
0.7124	Intermediate Similarity	NPD2861	Phase 2
0.7117	Intermediate Similarity	NPD7213	Phase 3
0.7117	Intermediate Similarity	NPD7212	Phase 2
0.7115	Intermediate Similarity	NPD4060	Phase 1
0.7115	Intermediate Similarity	NPD4307	Phase 2
0.7108	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD3226	Approved
0.7107	Intermediate Similarity	NPD6100	Approved
0.7107	Intermediate Similarity	NPD6099	Approved
0.7097	Intermediate Similarity	NPD3764	Approved
0.7093	Intermediate Similarity	NPD8127	Discontinued
0.7081	Intermediate Similarity	NPD1243	Approved
0.7081	Intermediate Similarity	NPD6674	Discontinued
0.7074	Intermediate Similarity	NPD6823	Phase 2
0.707	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6005	Phase 3
0.7063	Intermediate Similarity	NPD6002	Phase 3
0.7063	Intermediate Similarity	NPD6004	Phase 3
0.7059	Intermediate Similarity	NPD5647	Approved
0.7055	Intermediate Similarity	NPD7440	Discontinued
0.7055	Intermediate Similarity	NPD5058	Phase 3
0.7052	Intermediate Similarity	NPD7229	Phase 3
0.703	Intermediate Similarity	NPD6273	Approved
0.7027	Intermediate Similarity	NPD9545	Approved
0.702	Intermediate Similarity	NPD1608	Approved
0.7018	Intermediate Similarity	NPD6971	Discontinued
0.6995	Remote Similarity	NPD7874	Approved
0.6995	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7549	Discontinued
0.6977	Remote Similarity	NPD919	Approved
0.6975	Remote Similarity	NPD2800	Approved
0.6975	Remote Similarity	NPD2976	Clinical (unspecified phase)
0.697	Remote Similarity	NPD7447	Phase 1
0.6966	Remote Similarity	NPD5535	Approved
0.6962	Remote Similarity	NPD4618	Approved
0.6962	Remote Similarity	NPD4622	Approved
0.6957	Remote Similarity	NPD2346	Discontinued
0.6948	Remote Similarity	NPD1019	Discontinued

Structure

CID100818 OpenBabel06191715442D 32 35 0 0 1 0 0 0 0 0999 V2000 -6.0622 3.5000 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 -5.1962 3.0000 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 -6.9282 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -3.4641 -0.0000 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 -6.0622 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 2 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 -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 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 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 0.0000 -1.0000 0.0000 C 0 0 2 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 -7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 2.5981 -1.5000 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 -5.1962 -1.0000 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 -6.0622 0.5000 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 2 0 0 0 0 1 8 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 31 1 0 0 0 0 14 7 1 6 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 1 0 0 0 18 19 1 0 0 0 0 18 27 1 6 0 0 0 19 21 1 0 0 0 0 19 28 1 1 0 0 0 20 29 2 0 0 0 0 20 31 1 0 0 0 0 21 30 1 6 0 0 0 21 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	54679753
ChEMBL	CHEMBL219459
ZINC

Physicochemical Properties

Molecular Weight:	448.10
ALogP:	-3.5098
MLogP:	2.56
XLogP:	0.378
# Rotatable Bonds:	11
Polar Surface Area:	186.37
# H-Bond Aceptor:	7
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	32

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