NPASS Natural Product

Natural Product: NPC474338

Natural Product ID:	NPC474338
Common Name:	Eupakirunsin D
IUPAC Name:
Synonyms:	eupakirunsin D
Molecular Formula:	C20H26O6
Standard InCHIKey:	QBIGZGHTQRWYFX-DCSDCNHSSA-N
Standard InCHI:	InChI=1S/C20H26O6/c1-6-11(2)17(21)25-15-10-19(5)7-8-20(23,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h6,9,14-16,23H,4,7-8,10H2,1-3,5H3/b11-6+,12-9-/t14-,15+,16-,19+,20-/m0/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)CC[C@](O2)(/C(=C[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)C
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
NPO9285	Eupatorium kiirunense	Species	Asteraceae	Eukaryota		Taiwan		PMID[15921421]

Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	5	ug/ml	17253840
NPT165	Cell Line	HeLa	Homo sapiens	ED50	=	5.8	ug/ml	12398543
NPT91	Cell Line	KB	Homo sapiens	ED50	=	4.8	ug/ml	23398362

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 NPC474338 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	129
0.1-0.2	735
0.2-0.3	2771
0.3-0.4	5214
0.4-0.5	11322
0.5-0.6	6060
0.6-0.7	3473
0.7-0.8	1026
0.8-0.85	124
0.85-0.9	33
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.956	High Similarity	NPC187268
0.9239	High Similarity	NPC471462
0.8977	High Similarity	NPC162071
0.8876	High Similarity	NPC160138
0.8817	High Similarity	NPC304886
0.8804	High Similarity	NPC125674
0.8804	High Similarity	NPC475838
0.8804	High Similarity	NPC228451
0.8791	High Similarity	NPC475855
0.8791	High Similarity	NPC179394
0.8791	High Similarity	NPC144133
0.871	High Similarity	NPC474247
0.871	High Similarity	NPC477131
0.8681	High Similarity	NPC295312
0.866	High Similarity	NPC291500
0.866	High Similarity	NPC197835
0.866	High Similarity	NPC303653
0.866	High Similarity	NPC140591
0.866	High Similarity	NPC189609
0.8636	High Similarity	NPC250315
0.8617	High Similarity	NPC471141
0.8602	High Similarity	NPC475912
0.8602	High Similarity	NPC81419
0.8602	High Similarity	NPC179746
0.8587	High Similarity	NPC206614
0.8587	High Similarity	NPC474323
0.8556	High Similarity	NPC475461
0.8556	High Similarity	NPC305475
0.8526	High Similarity	NPC279621
0.8526	High Similarity	NPC230800
0.8511	High Similarity	NPC470010
0.8511	High Similarity	NPC198853
0.8511	High Similarity	NPC470013
0.8511	High Similarity	NPC262133
0.8511	High Similarity	NPC323008
0.8495	Intermediate Similarity	NPC208886
0.8495	Intermediate Similarity	NPC133698
0.8495	Intermediate Similarity	NPC12172
0.8478	Intermediate Similarity	NPC473564
0.8469	Intermediate Similarity	NPC86077
0.8444	Intermediate Similarity	NPC215364
0.8444	Intermediate Similarity	NPC255307
0.8421	Intermediate Similarity	NPC14961
0.8421	Intermediate Similarity	NPC67584
0.8421	Intermediate Similarity	NPC36954
0.8421	Intermediate Similarity	NPC270013
0.8404	Intermediate Similarity	NPC476300
0.8387	Intermediate Similarity	NPC51004
0.8387	Intermediate Similarity	NPC80875
0.837	Intermediate Similarity	NPC202672
0.8367	Intermediate Similarity	NPC150923
0.8352	Intermediate Similarity	NPC50637
0.8352	Intermediate Similarity	NPC284902
0.8333	Intermediate Similarity	NPC299396
0.8333	Intermediate Similarity	NPC213078
0.8333	Intermediate Similarity	NPC114979
0.8333	Intermediate Similarity	NPC476315
0.8333	Intermediate Similarity	NPC301596
0.8333	Intermediate Similarity	NPC191476
0.8316	Intermediate Similarity	NPC474035
0.8316	Intermediate Similarity	NPC81386
0.8316	Intermediate Similarity	NPC127019
0.8298	Intermediate Similarity	NPC30515
0.8298	Intermediate Similarity	NPC184463
0.8298	Intermediate Similarity	NPC475925
0.8298	Intermediate Similarity	NPC131209
0.828	Intermediate Similarity	NPC166919
0.828	Intermediate Similarity	NPC307411
0.8276	Intermediate Similarity	NPC93763
0.8276	Intermediate Similarity	NPC108816
0.8265	Intermediate Similarity	NPC288876
0.8261	Intermediate Similarity	NPC475703
0.8247	Intermediate Similarity	NPC161493
0.8242	Intermediate Similarity	NPC165162
0.8229	Intermediate Similarity	NPC213698
0.8229	Intermediate Similarity	NPC170120
0.8229	Intermediate Similarity	NPC52044
0.8222	Intermediate Similarity	NPC169575
0.8222	Intermediate Similarity	NPC131669
0.8222	Intermediate Similarity	NPC473390
0.8222	Intermediate Similarity	NPC40746
0.8211	Intermediate Similarity	NPC212486
0.8211	Intermediate Similarity	NPC59646
0.8211	Intermediate Similarity	NPC135776
0.8202	Intermediate Similarity	NPC141810
0.8191	Intermediate Similarity	NPC474761
0.8191	Intermediate Similarity	NPC473448
0.8191	Intermediate Similarity	NPC129419
0.8191	Intermediate Similarity	NPC476004
0.8182	Intermediate Similarity	NPC473332
0.8163	Intermediate Similarity	NPC221615
0.8163	Intermediate Similarity	NPC473326
0.8152	Intermediate Similarity	NPC150755
0.8144	Intermediate Similarity	NPC172998
0.8132	Intermediate Similarity	NPC476804
0.8132	Intermediate Similarity	NPC141193
0.8132	Intermediate Similarity	NPC96259
0.8125	Intermediate Similarity	NPC470521
0.8125	Intermediate Similarity	NPC140543
0.8125	Intermediate Similarity	NPC473316
0.8125	Intermediate Similarity	NPC57405
0.8125	Intermediate Similarity	NPC473330
0.8125	Intermediate Similarity	NPC303942
0.8119	Intermediate Similarity	NPC474917
0.8119	Intermediate Similarity	NPC100487
0.8111	Intermediate Similarity	NPC229825
0.8105	Intermediate Similarity	NPC32494
0.8105	Intermediate Similarity	NPC111114
0.8105	Intermediate Similarity	NPC470373
0.8105	Intermediate Similarity	NPC300312
0.8105	Intermediate Similarity	NPC470379
0.8105	Intermediate Similarity	NPC261607
0.8105	Intermediate Similarity	NPC473321
0.8105	Intermediate Similarity	NPC175842
0.8085	Intermediate Similarity	NPC474032
0.8085	Intermediate Similarity	NPC268298
0.8068	Intermediate Similarity	NPC267231
0.8065	Intermediate Similarity	NPC186148
0.8065	Intermediate Similarity	NPC231889
0.8061	Intermediate Similarity	NPC471490
0.8058	Intermediate Similarity	NPC475960
0.8043	Intermediate Similarity	NPC470755
0.8041	Intermediate Similarity	NPC234339
0.8041	Intermediate Similarity	NPC475659
0.8041	Intermediate Similarity	NPC273197
0.8041	Intermediate Similarity	NPC471142
0.8039	Intermediate Similarity	NPC243998
0.8039	Intermediate Similarity	NPC166115
0.8039	Intermediate Similarity	NPC223450
0.8022	Intermediate Similarity	NPC272814
0.8022	Intermediate Similarity	NPC116543
0.8021	Intermediate Similarity	NPC288240
0.8021	Intermediate Similarity	NPC273579
0.8021	Intermediate Similarity	NPC162205
0.8021	Intermediate Similarity	NPC295204
0.8021	Intermediate Similarity	NPC476049
0.802	Intermediate Similarity	NPC124881
0.8	Intermediate Similarity	NPC71533
0.8	Intermediate Similarity	NPC106510
0.8	Intermediate Similarity	NPC110443
0.8	Intermediate Similarity	NPC3436
0.8	Intermediate Similarity	NPC128733
0.8	Intermediate Similarity	NPC325031
0.8	Intermediate Similarity	NPC475748
0.8	Intermediate Similarity	NPC185141
0.8	Intermediate Similarity	NPC46998
0.8	Intermediate Similarity	NPC312042
0.8	Intermediate Similarity	NPC25684
0.8	Intermediate Similarity	NPC473904
0.8	Intermediate Similarity	NPC24417
0.8	Intermediate Similarity	NPC37607
0.8	Intermediate Similarity	NPC164598
0.8	Intermediate Similarity	NPC469368
0.8	Intermediate Similarity	NPC301969
0.8	Intermediate Similarity	NPC474339
0.8	Intermediate Similarity	NPC301477
0.8	Intermediate Similarity	NPC473619
0.8	Intermediate Similarity	NPC281949
0.8	Intermediate Similarity	NPC133907
0.7981	Intermediate Similarity	NPC38154
0.798	Intermediate Similarity	NPC279561
0.798	Intermediate Similarity	NPC474213
0.7979	Intermediate Similarity	NPC473715
0.7979	Intermediate Similarity	NPC207114
0.7979	Intermediate Similarity	NPC91248
0.7979	Intermediate Similarity	NPC217983
0.7979	Intermediate Similarity	NPC476805
0.7979	Intermediate Similarity	NPC475819
0.7979	Intermediate Similarity	NPC58219
0.7979	Intermediate Similarity	NPC177629
0.7978	Intermediate Similarity	NPC617
0.7959	Intermediate Similarity	NPC473859
0.7959	Intermediate Similarity	NPC18019
0.7959	Intermediate Similarity	NPC24956
0.7959	Intermediate Similarity	NPC473333
0.7957	Intermediate Similarity	NPC107787
0.7957	Intermediate Similarity	NPC67493
0.7957	Intermediate Similarity	NPC122502
0.7957	Intermediate Similarity	NPC64153
0.7955	Intermediate Similarity	NPC320630
0.7955	Intermediate Similarity	NPC116177
0.7955	Intermediate Similarity	NPC7563
0.7938	Intermediate Similarity	NPC476267
0.7938	Intermediate Similarity	NPC71589
0.7938	Intermediate Similarity	NPC167219
0.7935	Intermediate Similarity	NPC472958
0.7935	Intermediate Similarity	NPC472957
0.7935	Intermediate Similarity	NPC158756
0.7935	Intermediate Similarity	NPC115786
0.7921	Intermediate Similarity	NPC149371
0.7921	Intermediate Similarity	NPC58329
0.7917	Intermediate Similarity	NPC184063
0.7917	Intermediate Similarity	NPC470520
0.7912	Intermediate Similarity	NPC89555
0.79	Intermediate Similarity	NPC70865
0.7895	Intermediate Similarity	NPC92974
0.7895	Intermediate Similarity	NPC206001
0.7895	Intermediate Similarity	NPC205548
0.7895	Intermediate Similarity	NPC225283
0.7895	Intermediate Similarity	NPC32922

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474338 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	1330
0.2-0.3	3501
0.3-0.4	2781
0.4-0.5	934
0.5-0.6	358
0.6-0.7	99
0.7-0.8	18
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7788	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD1695	Approved
0.7629	Intermediate Similarity	NPD6698	Approved
0.7629	Intermediate Similarity	NPD46	Approved
0.75	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7474	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD6371	Approved
0.7339	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7838	Discovery
0.7228	Intermediate Similarity	NPD5282	Discontinued
0.7222	Intermediate Similarity	NPD6686	Approved
0.7216	Intermediate Similarity	NPD4249	Approved
0.7143	Intermediate Similarity	NPD4250	Approved
0.7143	Intermediate Similarity	NPD4251	Approved
0.71	Intermediate Similarity	NPD5785	Approved
0.7083	Intermediate Similarity	NPD7154	Phase 3
0.703	Intermediate Similarity	NPD7983	Approved
0.6964	Remote Similarity	NPD6053	Discontinued
0.6952	Remote Similarity	NPD4225	Approved
0.6939	Remote Similarity	NPD5363	Approved
0.6907	Remote Similarity	NPD5362	Discontinued
0.6822	Remote Similarity	NPD5344	Discontinued
0.6804	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD5779	Approved
0.6796	Remote Similarity	NPD5778	Approved
0.6771	Remote Similarity	NPD4819	Approved
0.6771	Remote Similarity	NPD4821	Approved
0.6771	Remote Similarity	NPD4820	Approved
0.6771	Remote Similarity	NPD4822	Approved
0.6771	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD1694	Approved
0.6768	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD7839	Suspended
0.6729	Remote Similarity	NPD7639	Approved
0.6729	Remote Similarity	NPD6648	Approved
0.6729	Remote Similarity	NPD7640	Approved
0.6667	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6639	Remote Similarity	NPD8516	Approved
0.6639	Remote Similarity	NPD8517	Approved
0.6639	Remote Similarity	NPD8515	Approved
0.6639	Remote Similarity	NPD8513	Phase 3
0.6636	Remote Similarity	NPD7638	Approved
0.6633	Remote Similarity	NPD4270	Approved
0.6633	Remote Similarity	NPD4269	Approved
0.6562	Remote Similarity	NPD4271	Approved
0.6562	Remote Similarity	NPD4268	Approved
0.6535	Remote Similarity	NPD5786	Approved
0.6531	Remote Similarity	NPD5369	Approved
0.6517	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD6435	Approved
0.6441	Remote Similarity	NPD7115	Discovery
0.6429	Remote Similarity	NPD6008	Approved
0.6429	Remote Similarity	NPD4252	Approved
0.6423	Remote Similarity	NPD7507	Approved
0.6404	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5331	Approved
0.64	Remote Similarity	NPD5332	Approved
0.6392	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6371	Remote Similarity	NPD8074	Phase 3
0.6364	Remote Similarity	NPD4790	Discontinued
0.6321	Remote Similarity	NPD6399	Phase 3
0.63	Remote Similarity	NPD5209	Approved
0.6289	Remote Similarity	NPD4756	Discovery
0.627	Remote Similarity	NPD7319	Approved
0.6263	Remote Similarity	NPD5368	Approved
0.626	Remote Similarity	NPD7642	Approved
0.6228	Remote Similarity	NPD6412	Phase 2
0.6228	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6226	Remote Similarity	NPD7637	Suspended
0.621	Remote Similarity	NPD7492	Approved
0.6204	Remote Similarity	NPD5695	Phase 3
0.619	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.619	Remote Similarity	NPD6101	Approved
0.6183	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD5696	Approved
0.6167	Remote Similarity	NPD7500	Approved
0.6161	Remote Similarity	NPD7632	Discontinued
0.616	Remote Similarity	NPD6616	Approved
0.6148	Remote Similarity	NPD6054	Approved
0.6129	Remote Similarity	NPD7830	Approved
0.6129	Remote Similarity	NPD7829	Approved
0.6116	Remote Similarity	NPD7641	Discontinued
0.6116	Remote Similarity	NPD7328	Approved
0.6116	Remote Similarity	NPD7327	Approved
0.6111	Remote Similarity	NPD7078	Approved
0.6102	Remote Similarity	NPD6882	Approved
0.6098	Remote Similarity	NPD6016	Approved
0.6098	Remote Similarity	NPD8033	Approved
0.6098	Remote Similarity	NPD6015	Approved
0.6091	Remote Similarity	NPD6084	Phase 2
0.6091	Remote Similarity	NPD6083	Phase 2
0.6091	Remote Similarity	NPD7902	Approved
0.6087	Remote Similarity	NPD5697	Approved
0.6082	Remote Similarity	NPD8039	Approved
0.6075	Remote Similarity	NPD6411	Approved
0.6066	Remote Similarity	NPD7516	Approved
0.6063	Remote Similarity	NPD7736	Approved
0.6048	Remote Similarity	NPD6370	Approved
0.6048	Remote Similarity	NPD5988	Approved
0.6038	Remote Similarity	NPD5370	Suspended
0.6034	Remote Similarity	NPD6881	Approved
0.6034	Remote Similarity	NPD7320	Approved
0.6034	Remote Similarity	NPD6899	Approved
0.6033	Remote Similarity	NPD6009	Approved
0.6032	Remote Similarity	NPD8451	Approved
0.6019	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD6650	Approved
0.6017	Remote Similarity	NPD6649	Approved
0.6016	Remote Similarity	NPD8294	Approved
0.6016	Remote Similarity	NPD8377	Approved
0.6016	Remote Similarity	NPD6059	Approved
0.6	Remote Similarity	NPD5739	Approved
0.6	Remote Similarity	NPD6675	Approved
0.6	Remote Similarity	NPD7128	Approved
0.6	Remote Similarity	NPD6402	Approved
0.5984	Remote Similarity	NPD8448	Approved
0.5984	Remote Similarity	NPD8293	Discontinued
0.5983	Remote Similarity	NPD6014	Approved
0.5983	Remote Similarity	NPD6372	Approved
0.5983	Remote Similarity	NPD6012	Approved
0.5983	Remote Similarity	NPD6013	Approved
0.5983	Remote Similarity	NPD6373	Approved
0.5968	Remote Similarity	NPD8296	Approved
0.5968	Remote Similarity	NPD8335	Approved
0.5968	Remote Similarity	NPD7503	Approved
0.5968	Remote Similarity	NPD8380	Approved
0.5968	Remote Similarity	NPD8379	Approved
0.5968	Remote Similarity	NPD8378	Approved
0.5963	Remote Similarity	NPD7748	Approved
0.5952	Remote Similarity	NPD8299	Approved
0.5952	Remote Similarity	NPD8340	Approved
0.5952	Remote Similarity	NPD8342	Approved
0.5952	Remote Similarity	NPD8341	Approved
0.5948	Remote Similarity	NPD5701	Approved
0.5943	Remote Similarity	NPD6903	Approved
0.5932	Remote Similarity	NPD7290	Approved
0.5932	Remote Similarity	NPD7102	Approved
0.5932	Remote Similarity	NPD6883	Approved
0.5926	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD5284	Approved
0.5926	Remote Similarity	NPD5281	Approved
0.5926	Remote Similarity	NPD5693	Phase 1
0.5923	Remote Similarity	NPD7260	Phase 2
0.5922	Remote Similarity	NPD6110	Phase 1
0.5922	Remote Similarity	NPD6695	Phase 3
0.5917	Remote Similarity	NPD4632	Approved
0.5917	Remote Similarity	NPD8133	Approved
0.5914	Remote Similarity	NPD7331	Phase 2
0.5909	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5906	Remote Similarity	NPD8273	Phase 1
0.5905	Remote Similarity	NPD6684	Approved
0.5905	Remote Similarity	NPD5330	Approved
0.5905	Remote Similarity	NPD6409	Approved
0.5905	Remote Similarity	NPD7146	Approved
0.5905	Remote Similarity	NPD7521	Approved
0.5905	Remote Similarity	NPD7334	Approved
0.5897	Remote Similarity	NPD6011	Approved
0.5887	Remote Similarity	NPD6319	Approved
0.5882	Remote Similarity	NPD8130	Phase 1
0.5882	Remote Similarity	NPD6847	Approved
0.5882	Remote Similarity	NPD2204	Approved
0.5882	Remote Similarity	NPD6617	Approved
0.5882	Remote Similarity	NPD6869	Approved
0.5882	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD6845	Suspended
0.5877	Remote Similarity	NPD5211	Phase 2
0.5862	Remote Similarity	NPD4211	Phase 1
0.5851	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD8391	Approved
0.5846	Remote Similarity	NPD8390	Approved
0.5846	Remote Similarity	NPD8392	Approved
0.584	Remote Similarity	NPD8269	Approved
0.584	Remote Similarity	NPD8266	Approved
0.584	Remote Similarity	NPD8444	Approved
0.584	Remote Similarity	NPD8268	Approved
0.584	Remote Similarity	NPD8267	Approved
0.5833	Remote Similarity	NPD8297	Approved
0.5833	Remote Similarity	NPD5207	Approved
0.5818	Remote Similarity	NPD7900	Approved
0.5818	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD7341	Phase 2
0.5794	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD5737	Approved
0.5794	Remote Similarity	NPD6672	Approved
0.5784	Remote Similarity	NPD4695	Discontinued
0.578	Remote Similarity	NPD7515	Phase 2
0.5776	Remote Similarity	NPD5141	Approved
0.5766	Remote Similarity	NPD5210	Approved
0.5766	Remote Similarity	NPD4629	Approved
0.5763	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5755	Remote Similarity	NPD6422	Discontinued
0.5755	Remote Similarity	NPD4519	Discontinued
0.5755	Remote Similarity	NPD4623	Approved
0.5755	Remote Similarity	NPD3618	Phase 1
0.5748	Remote Similarity	NPD8328	Phase 3
0.5741	Remote Similarity	NPD4753	Phase 2
0.5727	Remote Similarity	NPD5781	Clinical (unspecified phase)

Structure

NPC474338 OpenBabel07101718182D 26 28 0 0 1 0 0 0 0 0999 V2000 -4.1929 4.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 4.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0957 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 1.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6929 3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4718 -0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 3.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1929 1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8356 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1929 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 0.9397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3420 -0.9397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1929 2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -1.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 2.1321 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 6 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 9 1 6 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 6 0 0 0 16 13 1 6 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 5 1 6 0 0 0 19 26 1 0 0 0 0 20 23 1 6 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL465405
ZINC

Physicochemical Properties

Molecular Weight:	362.17
ALogP:	1.9741
MLogP:	3
XLogP:	1.959
# Rotatable Bonds:	8
Polar Surface Area:	82.06
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	26

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