NPASS Natural Product

Natural Product: NPC472916

Natural Product ID:	NPC472916
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C18H16O7
Standard InCHIKey:	TXCALKWMXKVGOY-BJMVGYQFSA-N
Standard InCHI:	InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+
Canonical SMILES:	COc1cc(O)c2c(c1OC)OC/C(=Cc1ccc(c(c1)O)O)/C2=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
NPO33045	bellevalia eigii	Species	Hyacinthaceae	Eukaryota	Bulbs	Irbid, Jordan		PMID[26147490]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	5

Activity Type	# Activity
Cell Line	2
Organism	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	93	ug/ml	19216517
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	93	ug/ml	19902967
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	=	4600	nM	19879150
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	20000	nM	19879765
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	93	ug/ml	DrugMatrix in vitro pharmacology data
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	93	ug/ml	16643028
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	47	ug/ml	14510595

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 NPC472916 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	303
0.1-0.2	1222
0.2-0.3	2599
0.3-0.4	6507
0.4-0.5	6518
0.5-0.6	2363
0.6-0.7	3286
0.7-0.8	4187
0.8-0.85	1820
0.85-0.9	1230
0.9-0.95	682
0.95-1	172

Similarity Score	Similarity Level	Natural Product ID
0.9932	High Similarity	NPC2928
0.9865	High Similarity	NPC472915
0.98	High Similarity	NPC472911
0.98	High Similarity	NPC48208
0.98	High Similarity	NPC245758
0.98	High Similarity	NPC210084
0.98	High Similarity	NPC156057
0.98	High Similarity	NPC99597
0.98	High Similarity	NPC472914
0.98	High Similarity	NPC475267
0.98	High Similarity	NPC472910
0.98	High Similarity	NPC162869
0.98	High Similarity	NPC472913
0.98	High Similarity	NPC222814
0.98	High Similarity	NPC474208
0.98	High Similarity	NPC474836
0.98	High Similarity	NPC96167
0.9799	High Similarity	NPC213622
0.9799	High Similarity	NPC256612
0.9799	High Similarity	NPC20830
0.9797	High Similarity	NPC257648
0.9797	High Similarity	NPC477231
0.9733	High Similarity	NPC255106
0.9733	High Similarity	NPC235165
0.9732	High Similarity	NPC167091
0.9732	High Similarity	NPC271779
0.9732	High Similarity	NPC206238
0.9732	High Similarity	NPC183878
0.9732	High Similarity	NPC160951
0.9732	High Similarity	NPC22519
0.9732	High Similarity	NPC231018
0.9732	High Similarity	NPC69394
0.9732	High Similarity	NPC274327
0.9732	High Similarity	NPC145379
0.9732	High Similarity	NPC292214
0.9732	High Similarity	NPC88645
0.9732	High Similarity	NPC176775
0.9732	High Similarity	NPC255350
0.9732	High Similarity	NPC47781
0.973	High Similarity	NPC31363
0.9669	High Similarity	NPC469584
0.9669	High Similarity	NPC262286
0.9669	High Similarity	NPC470402
0.9669	High Similarity	NPC181960
0.9669	High Similarity	NPC129684
0.9669	High Similarity	NPC299520
0.9669	High Similarity	NPC78225
0.9669	High Similarity	NPC36852
0.9667	High Similarity	NPC208197
0.9667	High Similarity	NPC37392
0.9667	High Similarity	NPC196439
0.9667	High Similarity	NPC138360
0.9667	High Similarity	NPC227325
0.9667	High Similarity	NPC167815
0.9667	High Similarity	NPC163780
0.9667	High Similarity	NPC201136
0.9667	High Similarity	NPC472909
0.9667	High Similarity	NPC50715
0.9667	High Similarity	NPC4455
0.9667	High Similarity	NPC128863
0.9667	High Similarity	NPC146165
0.9667	High Similarity	NPC2476
0.9667	High Similarity	NPC92659
0.9667	High Similarity	NPC280339
0.9667	High Similarity	NPC183597
0.9664	High Similarity	NPC57030
0.9664	High Similarity	NPC180234
0.9664	High Similarity	NPC83508
0.9664	High Similarity	NPC120537
0.9664	High Similarity	NPC120163
0.9664	High Similarity	NPC275722
0.9664	High Similarity	NPC25270
0.9664	High Similarity	NPC39732
0.9664	High Similarity	NPC131624
0.9664	High Similarity	NPC60972
0.9664	High Similarity	NPC156222
0.9664	High Similarity	NPC101996
0.9664	High Similarity	NPC199100
0.9664	High Similarity	NPC241498
0.9664	High Similarity	NPC162313
0.9664	High Similarity	NPC161277
0.9664	High Similarity	NPC100887
0.9664	High Similarity	NPC222830
0.9664	High Similarity	NPC256283
0.9664	High Similarity	NPC293183
0.9664	High Similarity	NPC301323
0.9664	High Similarity	NPC239128
0.9664	High Similarity	NPC187498
0.9664	High Similarity	NPC188203
0.9664	High Similarity	NPC39007
0.9664	High Similarity	NPC275836
0.9664	High Similarity	NPC198826
0.9664	High Similarity	NPC212678
0.9664	High Similarity	NPC71334
0.9608	High Similarity	NPC266314
0.9608	High Similarity	NPC308992
0.9605	High Similarity	NPC95936
0.9605	High Similarity	NPC250214
0.9605	High Similarity	NPC152904
0.9603	High Similarity	NPC49824
0.9603	High Similarity	NPC191146
0.9603	High Similarity	NPC68093
0.9603	High Similarity	NPC138243
0.96	High Similarity	NPC276409
0.96	High Similarity	NPC124714
0.96	High Similarity	NPC280937
0.96	High Similarity	NPC75279
0.96	High Similarity	NPC18727
0.96	High Similarity	NPC250822
0.9597	High Similarity	NPC226973
0.9597	High Similarity	NPC117579
0.9597	High Similarity	NPC208043
0.9597	High Similarity	NPC308451
0.9597	High Similarity	NPC251110
0.9597	High Similarity	NPC171010
0.9597	High Similarity	NPC149614
0.9595	High Similarity	NPC102003
0.9595	High Similarity	NPC92722
0.9545	High Similarity	NPC472448
0.9545	High Similarity	NPC83922
0.9542	High Similarity	NPC263449
0.9542	High Similarity	NPC476980
0.9539	High Similarity	NPC75215
0.9539	High Similarity	NPC224137
0.9539	High Similarity	NPC291508
0.9539	High Similarity	NPC227192
0.9539	High Similarity	NPC203891
0.9539	High Similarity	NPC241904
0.9539	High Similarity	NPC101830
0.9539	High Similarity	NPC67876
0.9539	High Similarity	NPC223787
0.9539	High Similarity	NPC189179
0.9539	High Similarity	NPC300727
0.9539	High Similarity	NPC110070
0.9539	High Similarity	NPC93376
0.9536	High Similarity	NPC168247
0.9536	High Similarity	NPC44079
0.9536	High Similarity	NPC255807
0.9536	High Similarity	NPC117992
0.9536	High Similarity	NPC113906
0.9536	High Similarity	NPC57674
0.9536	High Similarity	NPC152951
0.9536	High Similarity	NPC31018
0.9536	High Similarity	NPC201451
0.9536	High Similarity	NPC26227
0.9536	High Similarity	NPC230149
0.9533	High Similarity	NPC291802
0.9533	High Similarity	NPC236637
0.9533	High Similarity	NPC209487
0.9533	High Similarity	NPC219582
0.9533	High Similarity	NPC181209
0.9533	High Similarity	NPC35763
0.9533	High Similarity	NPC302950
0.9533	High Similarity	NPC472912
0.9533	High Similarity	NPC121522
0.9533	High Similarity	NPC131266
0.9533	High Similarity	NPC100971
0.9533	High Similarity	NPC216769
0.9533	High Similarity	NPC100263
0.9533	High Similarity	NPC245382
0.9533	High Similarity	NPC142540
0.9533	High Similarity	NPC269451
0.953	High Similarity	NPC61620
0.953	High Similarity	NPC45873
0.953	High Similarity	NPC29231
0.953	High Similarity	NPC62042
0.953	High Similarity	NPC184136
0.953	High Similarity	NPC179183
0.953	High Similarity	NPC306821
0.953	High Similarity	NPC248102
0.9527	High Similarity	NPC15329
0.9527	High Similarity	NPC131451
0.9481	High Similarity	NPC167678
0.9481	High Similarity	NPC29876
0.9481	High Similarity	NPC258331
0.9477	High Similarity	NPC288669
0.9477	High Similarity	NPC204854
0.9477	High Similarity	NPC143828
0.9477	High Similarity	NPC18772
0.9477	High Similarity	NPC195832
0.9477	High Similarity	NPC115798
0.9477	High Similarity	NPC22472
0.9477	High Similarity	NPC18607
0.9477	High Similarity	NPC105242
0.9477	High Similarity	NPC130894
0.9477	High Similarity	NPC7846
0.9477	High Similarity	NPC300943
0.9477	High Similarity	NPC191459
0.9477	High Similarity	NPC4481
0.9477	High Similarity	NPC176300
0.9477	High Similarity	NPC253634
0.9477	High Similarity	NPC476242
0.9477	High Similarity	NPC193842
0.9477	High Similarity	NPC55738
0.9477	High Similarity	NPC25495
0.9477	High Similarity	NPC9609
0.9477	High Similarity	NPC261004
0.9477	High Similarity	NPC19687
0.9477	High Similarity	NPC152166
0.9474	High Similarity	NPC303255

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472916 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	317
0.1-0.2	888
0.2-0.3	1626
0.3-0.4	2597
0.4-0.5	1903
0.5-0.6	1076
0.6-0.7	542
0.7-0.8	154
0.8-0.85	30
0.85-0.9	19
0.9-0.95	7
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9732	High Similarity	NPD2801	Approved
0.9533	High Similarity	NPD1934	Approved
0.9346	High Similarity	NPD3882	Suspended
0.9342	High Similarity	NPD2393	Clinical (unspecified phase)
0.9128	High Similarity	NPD1511	Approved
0.9057	High Similarity	NPD6166	Phase 2
0.9057	High Similarity	NPD6168	Clinical (unspecified phase)
0.9057	High Similarity	NPD6167	Clinical (unspecified phase)
0.9007	High Similarity	NPD1512	Approved
0.8944	High Similarity	NPD3818	Discontinued
0.8924	High Similarity	NPD5494	Approved
0.891	High Similarity	NPD3817	Phase 2
0.8902	High Similarity	NPD4338	Clinical (unspecified phase)
0.8889	High Similarity	NPD7054	Approved
0.8854	High Similarity	NPD4868	Clinical (unspecified phase)
0.8834	High Similarity	NPD7074	Phase 3
0.8834	High Similarity	NPD7472	Approved
0.8667	High Similarity	NPD1549	Phase 2
0.8667	High Similarity	NPD6797	Phase 2
0.8654	High Similarity	NPD4380	Phase 2
0.8614	High Similarity	NPD7251	Discontinued
0.86	High Similarity	NPD1550	Clinical (unspecified phase)
0.86	High Similarity	NPD1552	Clinical (unspecified phase)
0.8571	High Similarity	NPD4378	Clinical (unspecified phase)
0.8563	High Similarity	NPD7808	Phase 3
0.8562	High Similarity	NPD7075	Discontinued
0.8562	High Similarity	NPD4381	Clinical (unspecified phase)
0.8506	High Similarity	NPD6799	Approved
0.8491	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD1510	Phase 2
0.8438	Intermediate Similarity	NPD5402	Approved
0.8434	Intermediate Similarity	NPD5844	Phase 1
0.8411	Intermediate Similarity	NPD2796	Approved
0.8375	Intermediate Similarity	NPD1465	Phase 2
0.8375	Intermediate Similarity	NPD7819	Suspended
0.8354	Intermediate Similarity	NPD6232	Discontinued
0.8333	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD943	Approved
0.8322	Intermediate Similarity	NPD1240	Approved
0.8313	Intermediate Similarity	NPD7473	Discontinued
0.8293	Intermediate Similarity	NPD1247	Approved
0.825	Intermediate Similarity	NPD7411	Suspended
0.8217	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD1607	Approved
0.821	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8199	Intermediate Similarity	NPD6801	Discontinued
0.8187	Intermediate Similarity	NPD6599	Discontinued
0.8146	Intermediate Similarity	NPD230	Phase 1
0.8107	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD3926	Phase 2
0.8079	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD1613	Approved
0.8072	Intermediate Similarity	NPD6959	Discontinued
0.807	Intermediate Similarity	NPD6559	Discontinued
0.8054	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8052	Intermediate Similarity	NPD2935	Discontinued
0.8026	Intermediate Similarity	NPD447	Suspended
0.8	Intermediate Similarity	NPD5403	Approved
0.7987	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7952	Intermediate Similarity	NPD919	Approved
0.795	Intermediate Similarity	NPD1653	Approved
0.7949	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD1551	Phase 2
0.7929	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD3749	Approved
0.7888	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7881	Intermediate Similarity	NPD3027	Phase 3
0.7875	Intermediate Similarity	NPD5401	Approved
0.7871	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD9494	Approved
0.7853	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7848	Intermediate Similarity	NPD3750	Approved
0.7836	Intermediate Similarity	NPD3751	Discontinued
0.7831	Intermediate Similarity	NPD7768	Phase 2
0.7829	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7799	Intermediate Similarity	NPD6190	Approved
0.7792	Intermediate Similarity	NPD1933	Approved
0.7785	Intermediate Similarity	NPD2800	Approved
0.7785	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD2534	Approved
0.7764	Intermediate Similarity	NPD2532	Approved
0.7764	Intermediate Similarity	NPD2533	Approved
0.776	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD4628	Phase 3
0.7736	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD3787	Discontinued
0.7684	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD920	Approved
0.7667	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2344	Approved
0.7647	Intermediate Similarity	NPD7199	Phase 2
0.7633	Intermediate Similarity	NPD6234	Discontinued
0.76	Intermediate Similarity	NPD5953	Discontinued
0.7595	Intermediate Similarity	NPD6099	Approved
0.7595	Intermediate Similarity	NPD6100	Approved
0.7593	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD7286	Phase 2
0.7576	Intermediate Similarity	NPD3226	Approved
0.7558	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD7685	Pre-registration
0.7547	Intermediate Similarity	NPD2346	Discontinued
0.7546	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7545	Intermediate Similarity	NPD6844	Discontinued
0.7532	Intermediate Similarity	NPD2799	Discontinued
0.7532	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3748	Approved
0.75	Intermediate Similarity	NPD1203	Approved
0.7484	Intermediate Similarity	NPD2313	Discontinued
0.7469	Intermediate Similarity	NPD2309	Approved
0.7468	Intermediate Similarity	NPD6832	Phase 2
0.7468	Intermediate Similarity	NPD4908	Phase 1
0.7467	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7457	Intermediate Similarity	NPD5242	Approved
0.7456	Intermediate Similarity	NPD5353	Approved
0.7453	Intermediate Similarity	NPD1243	Approved
0.7452	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD37	Approved
0.7429	Intermediate Similarity	NPD7228	Approved
0.7423	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD9269	Phase 2
0.7416	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7412	Intermediate Similarity	NPD4967	Phase 2
0.7412	Intermediate Similarity	NPD4966	Approved
0.7412	Intermediate Similarity	NPD4965	Approved
0.7407	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD6651	Approved
0.7381	Intermediate Similarity	NPD6385	Approved
0.7381	Intermediate Similarity	NPD6386	Approved
0.738	Intermediate Similarity	NPD6776	Approved
0.738	Intermediate Similarity	NPD6779	Approved
0.738	Intermediate Similarity	NPD6780	Approved
0.738	Intermediate Similarity	NPD6781	Approved
0.738	Intermediate Similarity	NPD6778	Approved
0.738	Intermediate Similarity	NPD6782	Approved
0.738	Intermediate Similarity	NPD6777	Approved
0.7374	Intermediate Similarity	NPD8313	Approved
0.7374	Intermediate Similarity	NPD8312	Approved
0.7372	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD1610	Phase 2
0.7348	Intermediate Similarity	NPD8434	Phase 2
0.7325	Intermediate Similarity	NPD6233	Phase 2
0.7315	Intermediate Similarity	NPD1548	Phase 1
0.7303	Intermediate Similarity	NPD9717	Approved
0.7299	Intermediate Similarity	NPD5710	Approved
0.7299	Intermediate Similarity	NPD5711	Approved
0.729	Intermediate Similarity	NPD2861	Phase 2
0.7273	Intermediate Similarity	NPD4357	Discontinued
0.7273	Intermediate Similarity	NPD7390	Discontinued
0.7263	Intermediate Similarity	NPD7435	Discontinued
0.7253	Intermediate Similarity	NPD8150	Discontinued
0.7248	Intermediate Similarity	NPD5536	Phase 2
0.7229	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2798	Approved
0.7222	Intermediate Similarity	NPD7266	Discontinued
0.7222	Intermediate Similarity	NPD7549	Discontinued
0.7219	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7033	Discontinued
0.7204	Intermediate Similarity	NPD4363	Phase 3
0.7204	Intermediate Similarity	NPD4360	Phase 2
0.7186	Intermediate Similarity	NPD2899	Discontinued
0.7179	Intermediate Similarity	NPD3018	Phase 2
0.7176	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD7697	Approved
0.7173	Intermediate Similarity	NPD7696	Phase 3
0.7173	Intermediate Similarity	NPD7698	Approved
0.7165	Intermediate Similarity	NPD8151	Discontinued
0.7152	Intermediate Similarity	NPD3268	Approved
0.7152	Intermediate Similarity	NPD411	Approved
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7152	Intermediate Similarity	NPD9268	Approved
0.715	Intermediate Similarity	NPD7584	Approved
0.7135	Intermediate Similarity	NPD7871	Phase 2
0.7135	Intermediate Similarity	NPD7870	Phase 2
0.7134	Intermediate Similarity	NPD2654	Approved
0.7134	Intermediate Similarity	NPD1652	Phase 2
0.7124	Intermediate Similarity	NPD422	Phase 1
0.712	Intermediate Similarity	NPD6823	Phase 2
0.7119	Intermediate Similarity	NPD2403	Approved
0.7113	Intermediate Similarity	NPD7701	Phase 2
0.7112	Intermediate Similarity	NPD6534	Approved
0.7112	Intermediate Similarity	NPD6535	Approved
0.711	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7229	Phase 3
0.7099	Intermediate Similarity	NPD4308	Phase 3
0.7092	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD7783	Phase 2
0.7089	Intermediate Similarity	NPD4625	Phase 3
0.7086	Intermediate Similarity	NPD9545	Approved
0.7078	Intermediate Similarity	NPD1608	Approved
0.7073	Intermediate Similarity	NPD2424	Discontinued
0.7072	Intermediate Similarity	NPD7038	Approved
0.7072	Intermediate Similarity	NPD7039	Approved
0.7059	Intermediate Similarity	NPD7458	Discontinued
0.7059	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD2797	Approved
0.7051	Intermediate Similarity	NPD1470	Approved
0.7041	Intermediate Similarity	NPD7874	Approved
0.7041	Intermediate Similarity	NPD7875	Clinical (unspecified phase)

Structure

NPC472916 OpenBabel07101719242D 25 27 0 0 0 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 -0.8660 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 3.4641 -0.0000 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 3.4641 -2.0000 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 2.5981 -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 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 -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 -0.8660 -1.5000 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 -1.7321 0.0000 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 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 2 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3594094
ZINC

Physicochemical Properties

Molecular Weight:	344.09
ALogP:	-1.6186
MLogP:	2.67
XLogP:	0.864
# Rotatable Bonds:	8
Polar Surface Area:	105.45
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	25

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