NPASS Natural Product

Natural Product: NPC261343

Natural Product ID:	NPC261343
Common Name:	(E)-5-(3,5-Dihydroxystyryl)-2-(2-Hydroxyethyl)Benzene-1,3-Diol
IUPAC Name:	5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(2-hydroxyethyl)benzene-1,3-diol
Synonyms:
Molecular Formula:	C16H16O5
Standard InCHIKey:	PMQGXJLQNYLKRO-OWOJBTEDSA-N
Standard InCHI:	InChI=1S/C16H16O5/c17-4-3-14-15(20)7-11(8-16(14)21)2-1-10-5-12(18)9-13(19)6-10/h1-2,5-9,17-21H,3-4H2/b2-1+
Canonical SMILES:	OCCc1c(O)cc(cc1O)/C=C/c1cc(O)cc(c1)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
NPO6006	Arundina graminifolia	Species	Orchidaceae	Eukaryota				PMID[24063582]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8100	nM	10.6019/CHEMBL1201861
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	5600	nM	10.6019/CHEMBL1201861
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6400	nM	17346076
NPT2	Others	Unspecified		IC50	=	7800	nM	10579870
NPT2678	Cell Line	NB-4	Homo sapiens	IC50	=	5500	nM	9548875

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 NPC261343 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	206
0.1-0.2	1026
0.2-0.3	2194
0.3-0.4	7343
0.4-0.5	6697
0.5-0.6	3870
0.6-0.7	7009
0.7-0.8	2222
0.8-0.85	202
0.85-0.9	88
0.9-0.95	32
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9434	High Similarity	NPC19808
0.9434	High Similarity	NPC33728
0.9369	High Similarity	NPC9592
0.9369	High Similarity	NPC48781
0.934	High Similarity	NPC174981
0.9259	High Similarity	NPC224527
0.9174	High Similarity	NPC166995
0.9167	High Similarity	NPC475018
0.9151	High Similarity	NPC470700
0.9151	High Similarity	NPC39097
0.9151	High Similarity	NPC118286
0.9151	High Similarity	NPC109691
0.9151	High Similarity	NPC39664
0.9151	High Similarity	NPC302681
0.9143	High Similarity	NPC241891
0.9143	High Similarity	NPC102216
0.913	High Similarity	NPC18128
0.913	High Similarity	NPC77789
0.9107	High Similarity	NPC470760
0.9091	High Similarity	NPC117846
0.9091	High Similarity	NPC23804
0.9091	High Similarity	NPC319803
0.9065	High Similarity	NPC232523
0.9065	High Similarity	NPC54844
0.9065	High Similarity	NPC204901
0.9065	High Similarity	NPC158253
0.9057	High Similarity	NPC37802
0.9057	High Similarity	NPC246056
0.9057	High Similarity	NPC134829
0.9035	High Similarity	NPC223451
0.9018	High Similarity	NPC115808
0.9	High Similarity	NPC43525
0.8972	High Similarity	NPC201662
0.8972	High Similarity	NPC99836
0.8972	High Similarity	NPC12640
0.8962	High Similarity	NPC227458
0.8962	High Similarity	NPC218879
0.8962	High Similarity	NPC244513
0.8952	High Similarity	NPC100340
0.8952	High Similarity	NPC143659
0.8929	High Similarity	NPC246760
0.8929	High Similarity	NPC232165
0.8929	High Similarity	NPC84999
0.8909	High Similarity	NPC476632
0.8909	High Similarity	NPC4493
0.8909	High Similarity	NPC165770
0.8909	High Similarity	NPC225679
0.8899	High Similarity	NPC186385
0.8899	High Similarity	NPC299568
0.8889	High Similarity	NPC305603
0.8889	High Similarity	NPC61033
0.8879	High Similarity	NPC292452
0.8879	High Similarity	NPC474839
0.886	High Similarity	NPC190514
0.886	High Similarity	NPC144343
0.8857	High Similarity	NPC10588
0.8814	High Similarity	NPC139774
0.8814	High Similarity	NPC174729
0.8785	High Similarity	NPC119860
0.8785	High Similarity	NPC30506
0.8785	High Similarity	NPC323810
0.8783	High Similarity	NPC184302
0.8783	High Similarity	NPC121866
0.8774	High Similarity	NPC72947
0.8774	High Similarity	NPC284011
0.8716	High Similarity	NPC66834
0.8707	High Similarity	NPC69006
0.8707	High Similarity	NPC472071
0.8692	High Similarity	NPC222522
0.8692	High Similarity	NPC235762
0.8692	High Similarity	NPC242342
0.8692	High Similarity	NPC71002
0.8692	High Similarity	NPC146798
0.8692	High Similarity	NPC249828
0.8692	High Similarity	NPC53051
0.8692	High Similarity	NPC168303
0.8692	High Similarity	NPC471228
0.8692	High Similarity	NPC313030
0.8692	High Similarity	NPC85479
0.8692	High Similarity	NPC24404
0.8692	High Similarity	NPC302219
0.8692	High Similarity	NPC106396
0.8692	High Similarity	NPC94351
0.8679	High Similarity	NPC166761
0.8679	High Similarity	NPC174911
0.8679	High Similarity	NPC294741
0.8673	High Similarity	NPC107240
0.8667	High Similarity	NPC111723
0.8667	High Similarity	NPC291789
0.8667	High Similarity	NPC237517
0.8667	High Similarity	NPC91204
0.8636	High Similarity	NPC61885
0.8636	High Similarity	NPC63698
0.8632	High Similarity	NPC24125
0.8624	High Similarity	NPC248904
0.8621	High Similarity	NPC151197
0.8621	High Similarity	NPC191866
0.8611	High Similarity	NPC475225
0.8609	High Similarity	NPC320864
0.8609	High Similarity	NPC33270
0.8609	High Similarity	NPC69261
0.8598	High Similarity	NPC24407
0.8598	High Similarity	NPC147310
0.8598	High Similarity	NPC166313
0.8598	High Similarity	NPC192032
0.8598	High Similarity	NPC137415
0.8598	High Similarity	NPC11280
0.8598	High Similarity	NPC294186
0.8596	High Similarity	NPC808
0.8595	High Similarity	NPC66331
0.8595	High Similarity	NPC32715
0.8595	High Similarity	NPC98200
0.8583	High Similarity	NPC33654
0.8559	High Similarity	NPC202647
0.8522	High Similarity	NPC150624
0.8509	High Similarity	NPC473137
0.8505	High Similarity	NPC275053
0.8505	High Similarity	NPC248573
0.8505	High Similarity	NPC161571
0.8505	High Similarity	NPC130103
0.8496	Intermediate Similarity	NPC473521
0.8496	Intermediate Similarity	NPC302371
0.8496	Intermediate Similarity	NPC228452
0.8482	Intermediate Similarity	NPC132720
0.8448	Intermediate Similarity	NPC470759
0.8448	Intermediate Similarity	NPC277588
0.8448	Intermediate Similarity	NPC219070
0.8448	Intermediate Similarity	NPC15860
0.8448	Intermediate Similarity	NPC127894
0.8443	Intermediate Similarity	NPC257947
0.8443	Intermediate Similarity	NPC473221
0.8435	Intermediate Similarity	NPC53906
0.843	Intermediate Similarity	NPC476254
0.843	Intermediate Similarity	NPC131397
0.8426	Intermediate Similarity	NPC7686
0.8426	Intermediate Similarity	NPC40258
0.8426	Intermediate Similarity	NPC91461
0.8421	Intermediate Similarity	NPC263753
0.8417	Intermediate Similarity	NPC474160
0.8407	Intermediate Similarity	NPC268032
0.8403	Intermediate Similarity	NPC39029
0.8403	Intermediate Similarity	NPC476633
0.8393	Intermediate Similarity	NPC473524
0.8381	Intermediate Similarity	NPC76938
0.8378	Intermediate Similarity	NPC474352
0.8376	Intermediate Similarity	NPC206
0.8374	Intermediate Similarity	NPC148366
0.8374	Intermediate Similarity	NPC311293
0.8364	Intermediate Similarity	NPC471350
0.8362	Intermediate Similarity	NPC114064
0.8361	Intermediate Similarity	NPC82299
0.8349	Intermediate Similarity	NPC168393
0.8348	Intermediate Similarity	NPC249270
0.8348	Intermediate Similarity	NPC12656
0.8348	Intermediate Similarity	NPC22610
0.8348	Intermediate Similarity	NPC276737
0.8333	Intermediate Similarity	NPC122175
0.8333	Intermediate Similarity	NPC213730
0.832	Intermediate Similarity	NPC472590
0.8319	Intermediate Similarity	NPC224870
0.8318	Intermediate Similarity	NPC474073
0.8318	Intermediate Similarity	NPC88420
0.8305	Intermediate Similarity	NPC217174
0.8304	Intermediate Similarity	NPC262365
0.8304	Intermediate Similarity	NPC169450
0.8302	Intermediate Similarity	NPC32714
0.8293	Intermediate Similarity	NPC236760
0.8291	Intermediate Similarity	NPC244816
0.8291	Intermediate Similarity	NPC221549
0.8291	Intermediate Similarity	NPC50521
0.8291	Intermediate Similarity	NPC474933
0.8288	Intermediate Similarity	NPC67250
0.8279	Intermediate Similarity	NPC105031
0.8264	Intermediate Similarity	NPC261992
0.8257	Intermediate Similarity	NPC12221
0.8257	Intermediate Similarity	NPC477685
0.825	Intermediate Similarity	NPC212965
0.825	Intermediate Similarity	NPC237667
0.8246	Intermediate Similarity	NPC308689
0.8246	Intermediate Similarity	NPC257430
0.8246	Intermediate Similarity	NPC54373
0.8246	Intermediate Similarity	NPC179002
0.8246	Intermediate Similarity	NPC187583
0.8241	Intermediate Similarity	NPC132078
0.8241	Intermediate Similarity	NPC80027
0.8241	Intermediate Similarity	NPC51333
0.8241	Intermediate Similarity	NPC78119
0.8241	Intermediate Similarity	NPC216468
0.8205	Intermediate Similarity	NPC203113
0.8205	Intermediate Similarity	NPC123559
0.8205	Intermediate Similarity	NPC141090
0.8205	Intermediate Similarity	NPC229147
0.8205	Intermediate Similarity	NPC54507
0.8205	Intermediate Similarity	NPC85292
0.8198	Intermediate Similarity	NPC47284
0.8197	Intermediate Similarity	NPC224342
0.819	Intermediate Similarity	NPC120280
0.8182	Intermediate Similarity	NPC188997
0.8182	Intermediate Similarity	NPC120638
0.8182	Intermediate Similarity	NPC120172

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261343 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	216
0.1-0.2	852
0.2-0.3	1272
0.3-0.4	2745
0.4-0.5	2174
0.5-0.6	1237
0.6-0.7	564
0.7-0.8	93
0.8-0.85	6
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8899	High Similarity	NPD4750	Phase 3
0.8505	High Similarity	NPD1242	Phase 1
0.8426	Intermediate Similarity	NPD940	Approved
0.8426	Intermediate Similarity	NPD846	Approved
0.8302	Intermediate Similarity	NPD844	Approved
0.8056	Intermediate Similarity	NPD288	Approved
0.8017	Intermediate Similarity	NPD7635	Approved
0.8016	Intermediate Similarity	NPD3027	Phase 3
0.7963	Intermediate Similarity	NPD2860	Approved
0.7963	Intermediate Similarity	NPD2859	Approved
0.792	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7909	Intermediate Similarity	NPD3020	Approved
0.7895	Intermediate Similarity	NPD2342	Discontinued
0.7874	Intermediate Similarity	NPD4625	Phase 3
0.787	Intermediate Similarity	NPD2934	Approved
0.787	Intermediate Similarity	NPD2933	Approved
0.7838	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD1613	Approved
0.7829	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD4749	Approved
0.7812	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD1610	Phase 2
0.7795	Intermediate Similarity	NPD4908	Phase 1
0.7769	Intermediate Similarity	NPD1548	Phase 1
0.7759	Intermediate Similarity	NPD3021	Approved
0.7759	Intermediate Similarity	NPD3022	Approved
0.7674	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD2568	Approved
0.7559	Intermediate Similarity	NPD3094	Phase 2
0.748	Intermediate Similarity	NPD3091	Approved
0.7455	Intermediate Similarity	NPD845	Approved
0.7442	Intermediate Similarity	NPD2861	Phase 2
0.7387	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD3092	Approved
0.7377	Intermediate Similarity	NPD6671	Approved
0.7348	Intermediate Similarity	NPD6407	Approved
0.7348	Intermediate Similarity	NPD6405	Approved
0.7295	Intermediate Similarity	NPD497	Approved
0.7293	Intermediate Similarity	NPD943	Approved
0.7266	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1201	Approved
0.7238	Intermediate Similarity	NPD9089	Approved
0.7231	Intermediate Similarity	NPD859	Approved
0.7231	Intermediate Similarity	NPD599	Approved
0.7231	Intermediate Similarity	NPD602	Approved
0.7231	Intermediate Similarity	NPD858	Approved
0.7222	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD3095	Discontinued
0.7213	Intermediate Similarity	NPD498	Approved
0.7213	Intermediate Similarity	NPD495	Approved
0.7213	Intermediate Similarity	NPD496	Approved
0.7206	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD968	Approved
0.7194	Intermediate Similarity	NPD3892	Phase 2
0.7177	Intermediate Similarity	NPD7325	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD3018	Phase 2
0.7168	Intermediate Similarity	NPD1809	Phase 2
0.7167	Intermediate Similarity	NPD1792	Phase 2
0.7164	Intermediate Similarity	NPD2238	Phase 2
0.7163	Intermediate Similarity	NPD7390	Discontinued
0.7154	Intermediate Similarity	NPD1476	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD1470	Approved
0.7153	Intermediate Similarity	NPD6100	Approved
0.7153	Intermediate Similarity	NPD6099	Approved
0.7143	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD9093	Approved
0.7122	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD1091	Approved
0.7109	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.7094	Intermediate Similarity	NPD5700	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD2286	Discontinued
0.708	Intermediate Similarity	NPD1510	Phase 2
0.7073	Intermediate Similarity	NPD4869	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD3028	Approved
0.7059	Intermediate Similarity	NPD1445	Approved
0.7059	Intermediate Similarity	NPD1607	Approved
0.7059	Intermediate Similarity	NPD1444	Approved
0.7049	Intermediate Similarity	NPD6124	Clinical (unspecified phase)
0.7043	Intermediate Similarity	NPD9273	Approved
0.7037	Intermediate Similarity	NPD3059	Approved
0.7037	Intermediate Similarity	NPD3061	Approved
0.7037	Intermediate Similarity	NPD111	Approved
0.7037	Intermediate Similarity	NPD3062	Approved
0.7031	Intermediate Similarity	NPD1983	Approved
0.7031	Intermediate Similarity	NPD1980	Approved
0.7031	Intermediate Similarity	NPD1981	Approved
0.7029	Intermediate Similarity	NPD5406	Approved
0.7029	Intermediate Similarity	NPD5405	Approved
0.7029	Intermediate Similarity	NPD5408	Approved
0.7029	Intermediate Similarity	NPD5404	Approved
0.7029	Intermediate Similarity	NPD1551	Phase 2
0.7025	Intermediate Similarity	NPD9380	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD4339	Clinical (unspecified phase)
0.7016	Intermediate Similarity	NPD9614	Approved
0.7016	Intermediate Similarity	NPD9618	Approved
0.7	Intermediate Similarity	NPD4659	Approved
0.7	Intermediate Similarity	NPD2982	Phase 2
0.7	Intermediate Similarity	NPD2983	Phase 2
0.6993	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD422	Phase 1
0.6953	Remote Similarity	NPD9381	Approved
0.6953	Remote Similarity	NPD9384	Approved
0.6953	Remote Similarity	NPD2932	Approved
0.6953	Remote Similarity	NPD4059	Approved
0.6953	Remote Similarity	NPD3019	Approved
0.6953	Remote Similarity	NPD4626	Approved
0.695	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD6696	Suspended
0.6935	Remote Similarity	NPD7159	Clinical (unspecified phase)
0.6935	Remote Similarity	NPD2228	Approved
0.6935	Remote Similarity	NPD2234	Approved
0.6935	Remote Similarity	NPD5283	Phase 1
0.6935	Remote Similarity	NPD2229	Approved
0.6934	Remote Similarity	NPD5314	Approved
0.6929	Remote Similarity	NPD2226	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2233	Approved
0.6923	Remote Similarity	NPD2981	Phase 2
0.6923	Remote Similarity	NPD2231	Phase 2
0.6923	Remote Similarity	NPD2561	Approved
0.6923	Remote Similarity	NPD2235	Phase 2
0.6923	Remote Similarity	NPD2232	Approved
0.6923	Remote Similarity	NPD2230	Approved
0.6923	Remote Similarity	NPD2562	Approved
0.6912	Remote Similarity	NPD1240	Approved
0.6912	Remote Similarity	NPD4060	Phase 1
0.6906	Remote Similarity	NPD2935	Discontinued
0.6899	Remote Similarity	NPD3496	Discontinued
0.6894	Remote Similarity	NPD1135	Approved
0.6894	Remote Similarity	NPD1134	Approved
0.6894	Remote Similarity	NPD1129	Approved
0.6894	Remote Similarity	NPD1131	Approved
0.6894	Remote Similarity	NPD1133	Approved
0.6894	Remote Similarity	NPD4103	Phase 2
0.6894	Remote Similarity	NPD4104	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD3553	Approved
0.6884	Remote Similarity	NPD3554	Approved
0.6884	Remote Similarity	NPD3555	Approved
0.6884	Remote Similarity	NPD3552	Approved
0.6875	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4093	Discontinued
0.6875	Remote Similarity	NPD7447	Phase 1
0.6871	Remote Similarity	NPD4380	Phase 2
0.686	Remote Similarity	NPD290	Approved
0.6857	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7266	Discontinued
0.6857	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.685	Remote Similarity	NPD9615	Approved
0.685	Remote Similarity	NPD9613	Approved
0.685	Remote Similarity	NPD9616	Approved
0.6847	Remote Similarity	NPD9094	Approved
0.6846	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD6584	Phase 3
0.6831	Remote Similarity	NPD3400	Discontinued
0.6829	Remote Similarity	NPD9280	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD4589	Approved
0.6822	Remote Similarity	NPD5126	Approved
0.6822	Remote Similarity	NPD1778	Approved
0.6822	Remote Similarity	NPD5125	Phase 3
0.6812	Remote Similarity	NPD4097	Suspended
0.6809	Remote Similarity	NPD1549	Phase 2
0.6806	Remote Similarity	NPD7212	Phase 2
0.6806	Remote Similarity	NPD7213	Phase 3
0.6803	Remote Similarity	NPD2684	Approved
0.6797	Remote Similarity	NPD316	Approved
0.6797	Remote Similarity	NPD5304	Approved
0.6797	Remote Similarity	NPD5303	Approved
0.6791	Remote Similarity	NPD5736	Approved
0.6788	Remote Similarity	NPD1555	Discontinued
0.6779	Remote Similarity	NPD37	Approved
0.6779	Remote Similarity	NPD1934	Approved
0.6774	Remote Similarity	NPD228	Approved
0.6762	Remote Similarity	NPD9294	Approved
0.6761	Remote Similarity	NPD5177	Phase 3
0.6744	Remote Similarity	NPD5691	Approved
0.6742	Remote Similarity	NPD9622	Approved
0.6741	Remote Similarity	NPD600	Approved
0.6741	Remote Similarity	NPD596	Approved
0.6739	Remote Similarity	NPD5124	Phase 1
0.6739	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6738	Remote Similarity	NPD5763	Approved
0.6738	Remote Similarity	NPD5762	Approved
0.6732	Remote Similarity	NPD6746	Phase 2
0.672	Remote Similarity	NPD7843	Approved
0.6719	Remote Similarity	NPD856	Approved
0.6719	Remote Similarity	NPD16	Approved
0.6718	Remote Similarity	NPD1611	Approved
0.6715	Remote Similarity	NPD839	Approved
0.6715	Remote Similarity	NPD840	Approved
0.6714	Remote Similarity	NPD7033	Discontinued
0.6714	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6714	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6713	Remote Similarity	NPD3750	Approved
0.6713	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD7157	Approved
0.6693	Remote Similarity	NPD709	Approved

Structure

NPC261343 OpenBabel07101719242D 21 22 0 0 0 0 0 0 0 0999 V2000 -3.4641 0.0000 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 0.8660 -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 -4.3301 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 -1.7321 -1.0000 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 -6.0622 1.5000 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 -1.7321 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 -6.0622 0.5000 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 -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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 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 -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 2 2 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72702679
ChEMBL	CHEMBL2431355
ZINC

Physicochemical Properties

Molecular Weight:	288.10
ALogP:	-1.5665
MLogP:	2.67
XLogP:	1.6
# Rotatable Bonds:	9
Polar Surface Area:	101.15
# H-Bond Aceptor:	1
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	21

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