NPASS Natural Product

Natural Product: NPC243930

Natural Product ID:	NPC243930
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C23H24O11
Standard InCHIKey:	URUMYDGZBWVMMP-DODNOZFWSA-N
Standard InCHI:	InChI=1S/C23H24O11/c1-30-14-4-3-10(5-16(14)31-2)15-8-13(26)19-12(25)6-11(7-17(19)33-15)32-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)OC)[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	Collection Location	Collection Time	Reference
NPO12728	Artemisia rupestris	Species	Asteraceae	Eukaryota				PMID[25176187]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	9510	nM	22871217

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 NPC243930 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	305
0.1-0.2	1218
0.2-0.3	2497
0.3-0.4	5938
0.4-0.5	6664
0.5-0.6	3098
0.6-0.7	3291
0.7-0.8	4206
0.8-0.85	1835
0.85-0.9	1139
0.9-0.95	526
0.95-1	172

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC309025
1.0	High Similarity	NPC88023
0.9935	High Similarity	NPC22832
0.9935	High Similarity	NPC311830
0.9871	High Similarity	NPC270335
0.9871	High Similarity	NPC19709
0.9871	High Similarity	NPC191306
0.9871	High Similarity	NPC284960
0.9871	High Similarity	NPC222936
0.987	High Similarity	NPC182045
0.9809	High Similarity	NPC229729
0.9806	High Similarity	NPC77660
0.9806	High Similarity	NPC189142
0.9806	High Similarity	NPC473043
0.9805	High Similarity	NPC110349
0.9747	High Similarity	NPC469931
0.9747	High Similarity	NPC225434
0.9747	High Similarity	NPC45638
0.9747	High Similarity	NPC93337
0.9747	High Similarity	NPC203050
0.9747	High Similarity	NPC58053
0.9747	High Similarity	NPC120099
0.9747	High Similarity	NPC219904
0.9747	High Similarity	NPC475942
0.9747	High Similarity	NPC226294
0.9747	High Similarity	NPC201292
0.9747	High Similarity	NPC186807
0.9747	High Similarity	NPC209296
0.9747	High Similarity	NPC195257
0.9747	High Similarity	NPC223747
0.9747	High Similarity	NPC105025
0.9745	High Similarity	NPC5778
0.9745	High Similarity	NPC21100
0.9745	High Similarity	NPC115674
0.9745	High Similarity	NPC210073
0.9745	High Similarity	NPC197285
0.9745	High Similarity	NPC236934
0.9744	High Similarity	NPC168822
0.9686	High Similarity	NPC51326
0.9686	High Similarity	NPC105511
0.9686	High Similarity	NPC206123
0.9686	High Similarity	NPC231194
0.9684	High Similarity	NPC173637
0.9684	High Similarity	NPC127546
0.9684	High Similarity	NPC58716
0.9684	High Similarity	NPC52550
0.9684	High Similarity	NPC146792
0.9684	High Similarity	NPC45618
0.9684	High Similarity	NPC226304
0.9684	High Similarity	NPC265530
0.9684	High Similarity	NPC325555
0.9684	High Similarity	NPC84362
0.9684	High Similarity	NPC223424
0.9684	High Similarity	NPC317489
0.9682	High Similarity	NPC277205
0.9682	High Similarity	NPC284277
0.9682	High Similarity	NPC475366
0.9682	High Similarity	NPC475497
0.9679	High Similarity	NPC300537
0.9679	High Similarity	NPC127782
0.9625	High Similarity	NPC153755
0.9625	High Similarity	NPC254540
0.9625	High Similarity	NPC48773
0.9625	High Similarity	NPC172807
0.9625	High Similarity	NPC235575
0.9625	High Similarity	NPC205076
0.9625	High Similarity	NPC256760
0.9625	High Similarity	NPC476405
0.9625	High Similarity	NPC117260
0.9625	High Similarity	NPC307518
0.9625	High Similarity	NPC211594
0.9623	High Similarity	NPC229687
0.9623	High Similarity	NPC86008
0.9623	High Similarity	NPC472383
0.9623	High Similarity	NPC293629
0.9623	High Similarity	NPC472381
0.962	High Similarity	NPC135599
0.962	High Similarity	NPC179950
0.962	High Similarity	NPC145038
0.962	High Similarity	NPC73855
0.962	High Similarity	NPC281131
0.962	High Similarity	NPC253662
0.962	High Similarity	NPC88789
0.962	High Similarity	NPC277174
0.962	High Similarity	NPC308404
0.962	High Similarity	NPC118284
0.962	High Similarity	NPC8856
0.962	High Similarity	NPC113968
0.962	High Similarity	NPC274618
0.962	High Similarity	NPC328940
0.962	High Similarity	NPC276222
0.962	High Similarity	NPC56077
0.9618	High Similarity	NPC88043
0.9618	High Similarity	NPC29830
0.961	High Similarity	NPC261866
0.9565	High Similarity	NPC24043
0.9565	High Similarity	NPC21666
0.9565	High Similarity	NPC169977
0.9565	High Similarity	NPC204693
0.9565	High Similarity	NPC42773
0.9565	High Similarity	NPC208668
0.9565	High Similarity	NPC101026
0.9565	High Similarity	NPC472993
0.9565	High Similarity	NPC4390
0.9565	High Similarity	NPC45522
0.9563	High Similarity	NPC245014
0.9563	High Similarity	NPC67105
0.9563	High Similarity	NPC224462
0.9563	High Similarity	NPC177731
0.9563	High Similarity	NPC285197
0.9563	High Similarity	NPC21190
0.9563	High Similarity	NPC84265
0.9563	High Similarity	NPC79056
0.9563	High Similarity	NPC150767
0.9563	High Similarity	NPC282987
0.9563	High Similarity	NPC183357
0.9563	High Similarity	NPC78734
0.9563	High Similarity	NPC244776
0.9563	High Similarity	NPC105095
0.9563	High Similarity	NPC44558
0.9563	High Similarity	NPC22195
0.9563	High Similarity	NPC116864
0.9563	High Similarity	NPC44328
0.9563	High Similarity	NPC95866
0.956	High Similarity	NPC135345
0.956	High Similarity	NPC93099
0.956	High Similarity	NPC116745
0.956	High Similarity	NPC45400
0.956	High Similarity	NPC477502
0.9557	High Similarity	NPC240431
0.9557	High Similarity	NPC165720
0.9557	High Similarity	NPC55786
0.9557	High Similarity	NPC19388
0.9557	High Similarity	NPC15358
0.9545	High Similarity	NPC95090
0.9545	High Similarity	NPC27408
0.9506	High Similarity	NPC19108
0.9506	High Similarity	NPC198199
0.9506	High Similarity	NPC294815
0.9506	High Similarity	NPC477848
0.9506	High Similarity	NPC220173
0.9506	High Similarity	NPC476472
0.9506	High Similarity	NPC264735
0.9506	High Similarity	NPC473327
0.9506	High Similarity	NPC16194
0.9503	High Similarity	NPC259152
0.9503	High Similarity	NPC33054
0.9503	High Similarity	NPC203259
0.9503	High Similarity	NPC245452
0.9503	High Similarity	NPC471748
0.9503	High Similarity	NPC176740
0.9503	High Similarity	NPC261254
0.9503	High Similarity	NPC26230
0.9503	High Similarity	NPC472386
0.9503	High Similarity	NPC180918
0.9503	High Similarity	NPC155877
0.9503	High Similarity	NPC190003
0.9503	High Similarity	NPC471725
0.9503	High Similarity	NPC60735
0.9503	High Similarity	NPC267254
0.9503	High Similarity	NPC3583
0.9503	High Similarity	NPC175107
0.9503	High Similarity	NPC134532
0.95	High Similarity	NPC43587
0.95	High Similarity	NPC52382
0.95	High Similarity	NPC227508
0.95	High Similarity	NPC170675
0.95	High Similarity	NPC210042
0.95	High Similarity	NPC95855
0.95	High Similarity	NPC471457
0.95	High Similarity	NPC112755
0.95	High Similarity	NPC270578
0.9497	High Similarity	NPC254306
0.9497	High Similarity	NPC99957
0.9497	High Similarity	NPC181616
0.9494	High Similarity	NPC94777
0.9487	High Similarity	NPC73511
0.9481	High Similarity	NPC143851
0.9481	High Similarity	NPC29763
0.9481	High Similarity	NPC210003
0.9481	High Similarity	NPC83283
0.9481	High Similarity	NPC39360
0.9448	High Similarity	NPC48984
0.9448	High Similarity	NPC169733
0.9448	High Similarity	NPC472385
0.9448	High Similarity	NPC198324
0.9448	High Similarity	NPC233994
0.9448	High Similarity	NPC211532
0.9444	High Similarity	NPC239549
0.9444	High Similarity	NPC236191
0.9444	High Similarity	NPC88560
0.9444	High Similarity	NPC172033
0.9444	High Similarity	NPC51774
0.9444	High Similarity	NPC175230
0.9441	High Similarity	NPC20505
0.9441	High Similarity	NPC67326
0.9441	High Similarity	NPC155763
0.9441	High Similarity	NPC474434
0.9441	High Similarity	NPC212748
0.9441	High Similarity	NPC156869

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC243930 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	853
0.2-0.3	1701
0.3-0.4	2646
0.4-0.5	1884
0.5-0.6	1072
0.6-0.7	479
0.7-0.8	156
0.8-0.85	29
0.85-0.9	9
0.9-0.95	9
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9747	High Similarity	NPD7054	Approved
0.9686	High Similarity	NPD7472	Approved
0.9563	High Similarity	NPD7074	Phase 3
0.9506	High Similarity	NPD7808	Phase 3
0.9503	High Similarity	NPD6797	Phase 2
0.9444	High Similarity	NPD7251	Discontinued
0.9437	High Similarity	NPD3818	Discontinued
0.9423	High Similarity	NPD4381	Clinical (unspecified phase)
0.9387	High Similarity	NPD4338	Clinical (unspecified phase)
0.9167	High Similarity	NPD1934	Approved
0.9074	High Similarity	NPD6168	Clinical (unspecified phase)
0.9074	High Similarity	NPD6166	Phase 2
0.9074	High Similarity	NPD6167	Clinical (unspecified phase)
0.9024	High Similarity	NPD7804	Clinical (unspecified phase)
0.8987	High Similarity	NPD2801	Approved
0.8987	High Similarity	NPD2393	Clinical (unspecified phase)
0.8931	High Similarity	NPD3817	Phase 2
0.8797	High Similarity	NPD4380	Phase 2
0.8774	High Similarity	NPD1511	Approved
0.8662	High Similarity	NPD1512	Approved
0.8642	High Similarity	NPD3882	Suspended
0.8642	High Similarity	NPD4868	Clinical (unspecified phase)
0.8639	High Similarity	NPD6559	Discontinued
0.8476	Intermediate Similarity	NPD7075	Discontinued
0.8387	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8373	Intermediate Similarity	NPD5494	Approved
0.8365	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD5402	Approved
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8333	Intermediate Similarity	NPD1549	Phase 2
0.8323	Intermediate Similarity	NPD1653	Approved
0.8293	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8261	Intermediate Similarity	NPD5403	Approved
0.8256	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8246	Intermediate Similarity	NPD5844	Phase 1
0.8242	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8205	Intermediate Similarity	NPD2796	Approved
0.8187	Intermediate Similarity	NPD6799	Approved
0.8182	Intermediate Similarity	NPD7819	Suspended
0.8171	Intermediate Similarity	NPD7411	Suspended
0.8166	Intermediate Similarity	NPD6232	Discontinued
0.8148	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD1510	Phase 2
0.8137	Intermediate Similarity	NPD5401	Approved
0.8137	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD7473	Discontinued
0.8107	Intermediate Similarity	NPD6959	Discontinued
0.8107	Intermediate Similarity	NPD7199	Phase 2
0.8103	Intermediate Similarity	NPD7685	Pre-registration
0.8072	Intermediate Similarity	NPD1465	Phase 2
0.8	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD3751	Discontinued
0.7977	Intermediate Similarity	NPD7228	Approved
0.7953	Intermediate Similarity	NPD3787	Discontinued
0.791	Intermediate Similarity	NPD8312	Approved
0.791	Intermediate Similarity	NPD8313	Approved
0.7907	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7904	Intermediate Similarity	NPD37	Approved
0.7892	Intermediate Similarity	NPD6599	Discontinued
0.7888	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD1613	Approved
0.7885	Intermediate Similarity	NPD1240	Approved
0.7882	Intermediate Similarity	NPD6234	Discontinued
0.7875	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.787	Intermediate Similarity	NPD4965	Approved
0.787	Intermediate Similarity	NPD4966	Approved
0.787	Intermediate Similarity	NPD4967	Phase 2
0.7861	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD1933	Approved
0.7831	Intermediate Similarity	NPD7584	Approved
0.7812	Intermediate Similarity	NPD7266	Discontinued
0.779	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD1607	Approved
0.7778	Intermediate Similarity	NPD919	Approved
0.7778	Intermediate Similarity	NPD3750	Approved
0.7722	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7701	Intermediate Similarity	NPD6778	Approved
0.7701	Intermediate Similarity	NPD6779	Approved
0.7701	Intermediate Similarity	NPD3926	Phase 2
0.7701	Intermediate Similarity	NPD6777	Approved
0.7701	Intermediate Similarity	NPD6776	Approved
0.7701	Intermediate Similarity	NPD6782	Approved
0.7701	Intermediate Similarity	NPD6781	Approved
0.7701	Intermediate Similarity	NPD6780	Approved
0.7692	Intermediate Similarity	NPD3027	Phase 3
0.7688	Intermediate Similarity	NPD1247	Approved
0.7669	Intermediate Similarity	NPD4628	Phase 3
0.7661	Intermediate Similarity	NPD7768	Phase 2
0.7658	Intermediate Similarity	NPD943	Approved
0.7656	Intermediate Similarity	NPD8151	Discontinued
0.7647	Intermediate Similarity	NPD8455	Phase 2
0.7643	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD1551	Phase 2
0.7628	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD3749	Approved
0.761	Intermediate Similarity	NPD447	Suspended
0.761	Intermediate Similarity	NPD230	Phase 1
0.7598	Intermediate Similarity	NPD7240	Approved
0.7579	Intermediate Similarity	NPD7435	Discontinued
0.7564	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD2935	Discontinued
0.7515	Intermediate Similarity	NPD6190	Approved
0.75	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7487	Intermediate Similarity	NPD7696	Phase 3
0.7487	Intermediate Similarity	NPD7697	Approved
0.7487	Intermediate Similarity	NPD7783	Phase 2
0.7487	Intermediate Similarity	NPD7698	Approved
0.7485	Intermediate Similarity	NPD2532	Approved
0.7485	Intermediate Similarity	NPD2533	Approved
0.7485	Intermediate Similarity	NPD2534	Approved
0.7469	Intermediate Similarity	NPD3748	Approved
0.7448	Intermediate Similarity	NPD7870	Phase 2
0.7448	Intermediate Similarity	NPD7871	Phase 2
0.7447	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7435	Intermediate Similarity	NPD6823	Phase 2
0.7433	Intermediate Similarity	NPD6534	Approved
0.7433	Intermediate Similarity	NPD6535	Approved
0.7423	Intermediate Similarity	NPD7701	Phase 2
0.7423	Intermediate Similarity	NPD7585	Approved
0.7421	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7403	Intermediate Similarity	NPD1091	Approved
0.7396	Intermediate Similarity	NPD920	Approved
0.7394	Intermediate Similarity	NPD6674	Discontinued
0.7394	Intermediate Similarity	NPD2800	Approved
0.7381	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7371	Intermediate Similarity	NPD7583	Approved
0.7363	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD7033	Discontinued
0.7348	Intermediate Similarity	NPD5953	Discontinued
0.7347	Intermediate Similarity	NPD7874	Approved
0.7347	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.734	Intermediate Similarity	NPD4363	Phase 3
0.734	Intermediate Similarity	NPD4360	Phase 2
0.7317	Intermediate Similarity	NPD6099	Approved
0.7317	Intermediate Similarity	NPD6100	Approved
0.7316	Intermediate Similarity	NPD7699	Phase 2
0.7316	Intermediate Similarity	NPD7700	Phase 2
0.731	Intermediate Similarity	NPD7801	Approved
0.731	Intermediate Similarity	NPD3226	Approved
0.731	Intermediate Similarity	NPD7458	Discontinued
0.7296	Intermediate Similarity	NPD6832	Phase 2
0.7296	Intermediate Similarity	NPD4908	Phase 1
0.7289	Intermediate Similarity	NPD1652	Phase 2
0.7289	Intermediate Similarity	NPD1243	Approved
0.7283	Intermediate Similarity	NPD6844	Discontinued
0.7278	Intermediate Similarity	NPD2798	Approved
0.7278	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7262	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD6651	Approved
0.7238	Intermediate Similarity	NPD7286	Phase 2
0.7233	Intermediate Similarity	NPD9494	Approved
0.7219	Intermediate Similarity	NPD7390	Discontinued
0.7215	Intermediate Similarity	NPD1203	Approved
0.7205	Intermediate Similarity	NPD2313	Discontinued
0.7205	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD8434	Phase 2
0.7204	Intermediate Similarity	NPD8150	Discontinued
0.72	Intermediate Similarity	NPD5353	Approved
0.7197	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6213	Phase 3
0.7196	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6212	Phase 3
0.7188	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD8320	Phase 1
0.7179	Intermediate Similarity	NPD8319	Approved
0.7178	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD5124	Phase 1
0.7178	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD2344	Approved
0.7169	Intermediate Similarity	NPD2346	Discontinued
0.7167	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD1548	Phase 1
0.7143	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD7680	Approved
0.7111	Intermediate Similarity	NPD5242	Approved
0.711	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6798	Discontinued
0.7099	Intermediate Similarity	NPD3268	Approved
0.7095	Intermediate Similarity	NPD8127	Discontinued
0.7077	Intermediate Similarity	NPD5005	Approved
0.7077	Intermediate Similarity	NPD5006	Approved
0.7074	Intermediate Similarity	NPD6841	Approved
0.7074	Intermediate Similarity	NPD6843	Phase 3
0.7074	Intermediate Similarity	NPD6842	Approved
0.707	Intermediate Similarity	NPD422	Phase 1
0.707	Intermediate Similarity	NPD1610	Phase 2
0.7056	Intermediate Similarity	NPD5711	Approved
0.7056	Intermediate Similarity	NPD5710	Approved
0.7055	Intermediate Similarity	NPD6233	Phase 2
0.7048	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD3225	Approved
0.703	Intermediate Similarity	NPD7930	Approved
0.7029	Intermediate Similarity	NPD6386	Approved

Structure

NPC243930 OpenBabel07101718232D 34 37 0 0 1 0 0 0 0 0999 V2000 -9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -6.9282 -1.0000 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 -2.5981 -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 0.8660 1.5000 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 -1.7321 -1.0000 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 0.8660 0.5000 0.0000 C 0 0 2 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 -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 -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 -2.5981 1.5000 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 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 -8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -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 -4.3301 -1.5000 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 30 1 0 0 0 0 2 31 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 14 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 24 1 0 0 0 0 10 15 1 0 0 0 0 11 32 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 26 2 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 33 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 9 1 6 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 6 0 0 0 22 23 1 0 0 0 0 22 29 1 1 0 0 0 23 32 1 6 0 0 0 23 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3325486
ZINC

Physicochemical Properties

Molecular Weight:	476.13
ALogP:	-3.2747
MLogP:	2.78
XLogP:	0.534
# Rotatable Bonds:	13
Polar Surface Area:	164.37
# H-Bond Aceptor:	6
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	34

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs