NPASS Natural Product

Natural Product: NPC474247

Natural Product ID:	NPC474247
Common Name:	n.a.
IUPAC Name:
Synonyms:	15-acetoxyheliangin
Molecular Formula:	C22H28O8
Standard InCHIKey:	IOURGKLXEVLPNY-VFYPQEPDSA-N
Standard InCHI:	InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(5)18(30-22)8-15(24)14(10-27-13(4)23)7-16-19(17)12(3)21(26)28-16/h6-7,15-19,24H,3,8-10H2,1-2,4-5H3/b11-6+,14-7-/t15-,16-,17+,18+,19-,22-/m0/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@@H](/C(=C[C@H]2[C@@H]1C(=C)C(=O)O2)/COC(=O)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	=	7	ug/ml	18396905
NPT165	Cell Line	HeLa	Homo sapiens	ED50	=	7.5	ug/ml	10.6019/CHEMBL1201861
NPT91	Cell Line	KB	Homo sapiens	ED50	=	4.3	ug/ml	8450319

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 NPC474247 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	127
0.1-0.2	774
0.2-0.3	2739
0.3-0.4	5033
0.4-0.5	11261
0.5-0.6	6039
0.6-0.7	3508
0.7-0.8	1170
0.8-0.85	159
0.85-0.9	59
0.9-0.95	15
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9885	High Similarity	NPC475838
0.9885	High Similarity	NPC228451
0.9885	High Similarity	NPC125674
0.9775	High Similarity	NPC279621
0.9775	High Similarity	NPC230800
0.9432	High Similarity	NPC475855
0.9247	High Similarity	NPC288876
0.9231	High Similarity	NPC471141
0.9213	High Similarity	NPC144133
0.9213	High Similarity	NPC179394
0.9195	High Similarity	NPC305475
0.9195	High Similarity	NPC475461
0.9195	High Similarity	NPC50637
0.913	High Similarity	NPC476315
0.9121	High Similarity	NPC57405
0.9121	High Similarity	NPC303942
0.9101	High Similarity	NPC166919
0.908	High Similarity	NPC255307
0.9022	High Similarity	NPC270013
0.9022	High Similarity	NPC14961
0.8966	High Similarity	NPC114979
0.8966	High Similarity	NPC191476
0.8936	High Similarity	NPC473326
0.8925	High Similarity	NPC473859
0.8913	High Similarity	NPC81386
0.8913	High Similarity	NPC474035
0.8851	High Similarity	NPC473390
0.8851	High Similarity	NPC40746
0.8851	High Similarity	NPC131669
0.8851	High Similarity	NPC169575
0.8851	High Similarity	NPC116543
0.8817	High Similarity	NPC475659
0.8817	High Similarity	NPC304886
0.8817	High Similarity	NPC471142
0.8817	High Similarity	NPC36954
0.8804	High Similarity	NPC212486
0.8804	High Similarity	NPC475912
0.8791	High Similarity	NPC469368
0.8778	High Similarity	NPC476805
0.8778	High Similarity	NPC475819
0.8764	High Similarity	NPC150755
0.875	High Similarity	NPC476804
0.875	High Similarity	NPC141193
0.875	High Similarity	NPC96259
0.875	High Similarity	NPC164598
0.875	High Similarity	NPC474339
0.8737	High Similarity	NPC474213
0.8736	High Similarity	NPC229825
0.871	High Similarity	NPC474338
0.871	High Similarity	NPC473330
0.871	High Similarity	NPC473316
0.871	High Similarity	NPC140543
0.8696	High Similarity	NPC473321
0.8687	High Similarity	NPC477513
0.8681	High Similarity	NPC295312
0.8681	High Similarity	NPC474032
0.8681	High Similarity	NPC151770
0.8667	High Similarity	NPC160138
0.866	High Similarity	NPC471148
0.8652	High Similarity	NPC470755
0.8636	High Similarity	NPC250315
0.8621	High Similarity	NPC24417
0.8621	High Similarity	NPC141810
0.8602	High Similarity	NPC273579
0.8602	High Similarity	NPC288240
0.8602	High Similarity	NPC162205
0.8602	High Similarity	NPC476300
0.8602	High Similarity	NPC295204
0.8587	High Similarity	NPC473619
0.8587	High Similarity	NPC312042
0.8587	High Similarity	NPC475748
0.8571	High Similarity	NPC473715
0.8571	High Similarity	NPC202672
0.8557	High Similarity	NPC473332
0.8542	High Similarity	NPC187268
0.8542	High Similarity	NPC471144
0.8539	High Similarity	NPC158756
0.8511	High Similarity	NPC476267
0.8511	High Similarity	NPC477131
0.8495	Intermediate Similarity	NPC158061
0.8495	Intermediate Similarity	NPC30515
0.8495	Intermediate Similarity	NPC184463
0.8469	Intermediate Similarity	NPC149371
0.8462	Intermediate Similarity	NPC231889
0.8462	Intermediate Similarity	NPC475703
0.8454	Intermediate Similarity	NPC475949
0.8444	Intermediate Similarity	NPC165162
0.8438	Intermediate Similarity	NPC471462
0.8438	Intermediate Similarity	NPC471140
0.8427	Intermediate Similarity	NPC59097
0.8427	Intermediate Similarity	NPC272814
0.8421	Intermediate Similarity	NPC477922
0.8409	Intermediate Similarity	NPC52861
0.8404	Intermediate Similarity	NPC179746
0.8404	Intermediate Similarity	NPC81419
0.84	Intermediate Similarity	NPC243998
0.84	Intermediate Similarity	NPC223450
0.8391	Intermediate Similarity	NPC98557
0.8391	Intermediate Similarity	NPC617
0.8391	Intermediate Similarity	NPC167881
0.8387	Intermediate Similarity	NPC51004
0.8387	Intermediate Similarity	NPC476004
0.8387	Intermediate Similarity	NPC473448
0.8387	Intermediate Similarity	NPC474761
0.8387	Intermediate Similarity	NPC474232
0.837	Intermediate Similarity	NPC476803
0.8367	Intermediate Similarity	NPC264477
0.8367	Intermediate Similarity	NPC201718
0.8367	Intermediate Similarity	NPC150923
0.8367	Intermediate Similarity	NPC476270
0.8367	Intermediate Similarity	NPC47880
0.8367	Intermediate Similarity	NPC477511
0.8352	Intermediate Similarity	NPC469910
0.8352	Intermediate Similarity	NPC122502
0.8351	Intermediate Similarity	NPC221615
0.8333	Intermediate Similarity	NPC17585
0.8333	Intermediate Similarity	NPC477921
0.8316	Intermediate Similarity	NPC470013
0.8316	Intermediate Similarity	NPC198853
0.8316	Intermediate Similarity	NPC470010
0.8316	Intermediate Similarity	NPC323008
0.8316	Intermediate Similarity	NPC262133
0.8316	Intermediate Similarity	NPC471147
0.8298	Intermediate Similarity	NPC12172
0.8298	Intermediate Similarity	NPC208886
0.8298	Intermediate Similarity	NPC133698
0.8298	Intermediate Similarity	NPC475925
0.8298	Intermediate Similarity	NPC131209
0.8283	Intermediate Similarity	NPC303653
0.8283	Intermediate Similarity	NPC189609
0.8283	Intermediate Similarity	NPC140591
0.8283	Intermediate Similarity	NPC197835
0.8283	Intermediate Similarity	NPC291500
0.8283	Intermediate Similarity	NPC86077
0.828	Intermediate Similarity	NPC307411
0.8276	Intermediate Similarity	NPC93763
0.8276	Intermediate Similarity	NPC108816
0.8276	Intermediate Similarity	NPC471465
0.8276	Intermediate Similarity	NPC196653
0.8247	Intermediate Similarity	NPC161493
0.8242	Intermediate Similarity	NPC261380
0.8242	Intermediate Similarity	NPC215364
0.8242	Intermediate Similarity	NPC38468
0.8242	Intermediate Similarity	NPC50362
0.8242	Intermediate Similarity	NPC319795
0.8235	Intermediate Similarity	NPC233379
0.8235	Intermediate Similarity	NPC474664
0.8235	Intermediate Similarity	NPC14862
0.8229	Intermediate Similarity	NPC213698
0.8229	Intermediate Similarity	NPC67584
0.8229	Intermediate Similarity	NPC170120
0.8229	Intermediate Similarity	NPC52044
0.8218	Intermediate Similarity	NPC475802
0.8211	Intermediate Similarity	NPC475302
0.8191	Intermediate Similarity	NPC251385
0.8191	Intermediate Similarity	NPC49342
0.8191	Intermediate Similarity	NPC129419
0.8191	Intermediate Similarity	NPC62815
0.8182	Intermediate Similarity	NPC270126
0.8182	Intermediate Similarity	NPC89128
0.8163	Intermediate Similarity	NPC279561
0.8163	Intermediate Similarity	NPC208233
0.8161	Intermediate Similarity	NPC320630
0.8161	Intermediate Similarity	NPC116177
0.8161	Intermediate Similarity	NPC476028
0.8161	Intermediate Similarity	NPC171204
0.8161	Intermediate Similarity	NPC7563
0.8161	Intermediate Similarity	NPC141789
0.8155	Intermediate Similarity	NPC15218
0.8152	Intermediate Similarity	NPC470242
0.8152	Intermediate Similarity	NPC284902
0.8144	Intermediate Similarity	NPC35498
0.8144	Intermediate Similarity	NPC213078
0.8144	Intermediate Similarity	NPC306041
0.8137	Intermediate Similarity	NPC324327
0.8137	Intermediate Similarity	NPC72813
0.8137	Intermediate Similarity	NPC194620
0.8137	Intermediate Similarity	NPC474421
0.8137	Intermediate Similarity	NPC326994
0.8125	Intermediate Similarity	NPC127019
0.8119	Intermediate Similarity	NPC471143
0.8119	Intermediate Similarity	NPC475676
0.8119	Intermediate Similarity	NPC474741
0.8119	Intermediate Similarity	NPC477510
0.8119	Intermediate Similarity	NPC100487
0.8119	Intermediate Similarity	NPC220964
0.8111	Intermediate Similarity	NPC89555
0.8105	Intermediate Similarity	NPC476705
0.8105	Intermediate Similarity	NPC475881
0.8105	Intermediate Similarity	NPC20713
0.8105	Intermediate Similarity	NPC70251
0.81	Intermediate Similarity	NPC320019
0.81	Intermediate Similarity	NPC324017
0.809	Intermediate Similarity	NPC281132
0.8085	Intermediate Similarity	NPC206001
0.8085	Intermediate Similarity	NPC218927
0.8085	Intermediate Similarity	NPC268298
0.8081	Intermediate Similarity	NPC475053
0.8081	Intermediate Similarity	NPC477512
0.8077	Intermediate Similarity	NPC161816

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474247 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	138
0.1-0.2	1343
0.2-0.3	3509
0.3-0.4	2734
0.4-0.5	936
0.5-0.6	377
0.6-0.7	102
0.7-0.8	18
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8387	Intermediate Similarity	NPD6698	Approved
0.8387	Intermediate Similarity	NPD46	Approved
0.8242	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7838	Discovery
0.7895	Intermediate Similarity	NPD1695	Approved
0.7788	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD6371	Approved
0.75	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7374	Intermediate Similarity	NPD7983	Approved
0.7339	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5344	Discontinued
0.7273	Intermediate Similarity	NPD5785	Approved
0.7263	Intermediate Similarity	NPD7154	Phase 3
0.7222	Intermediate Similarity	NPD6686	Approved
0.7216	Intermediate Similarity	NPD4249	Approved
0.7143	Intermediate Similarity	NPD4250	Approved
0.7143	Intermediate Similarity	NPD4251	Approved
0.7115	Intermediate Similarity	NPD4225	Approved
0.7113	Intermediate Similarity	NPD5363	Approved
0.7059	Intermediate Similarity	NPD5282	Discontinued
0.7048	Intermediate Similarity	NPD6648	Approved
0.6964	Remote Similarity	NPD6053	Discontinued
0.6961	Remote Similarity	NPD5778	Approved
0.6961	Remote Similarity	NPD5779	Approved
0.6947	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6947	Remote Similarity	NPD4820	Approved
0.6947	Remote Similarity	NPD4821	Approved
0.6947	Remote Similarity	NPD4822	Approved
0.6947	Remote Similarity	NPD4819	Approved
0.6937	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD5362	Discontinued
0.6897	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.6887	Remote Similarity	NPD7640	Approved
0.6887	Remote Similarity	NPD7639	Approved
0.687	Remote Similarity	NPD7115	Discovery
0.6847	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6804	Remote Similarity	NPD4269	Approved
0.6804	Remote Similarity	NPD4270	Approved
0.6792	Remote Similarity	NPD7638	Approved
0.6768	Remote Similarity	NPD1694	Approved
0.6768	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD7839	Suspended
0.6737	Remote Similarity	NPD4268	Approved
0.6737	Remote Similarity	NPD4271	Approved
0.6701	Remote Similarity	NPD5369	Approved
0.67	Remote Similarity	NPD5786	Approved
0.6667	Remote Similarity	NPD5954	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
0.6633	Remote Similarity	NPD6435	Approved
0.6598	Remote Similarity	NPD4252	Approved
0.6577	Remote Similarity	NPD6008	Approved
0.6562	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6529	Remote Similarity	NPD7642	Approved
0.65	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD5209	Approved
0.6429	Remote Similarity	NPD5368	Approved
0.6423	Remote Similarity	NPD8273	Phase 1
0.64	Remote Similarity	NPD5332	Approved
0.64	Remote Similarity	NPD5331	Approved
0.6393	Remote Similarity	NPD7829	Approved
0.6393	Remote Similarity	NPD7830	Approved
0.6381	Remote Similarity	NPD7637	Suspended
0.6371	Remote Similarity	NPD8074	Phase 3
0.6364	Remote Similarity	NPD4790	Discontinued
0.6346	Remote Similarity	NPD6101	Approved
0.6346	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6321	Remote Similarity	NPD6399	Phase 3
0.6306	Remote Similarity	NPD7632	Discontinued
0.6293	Remote Similarity	NPD6649	Approved
0.6293	Remote Similarity	NPD6650	Approved
0.629	Remote Similarity	NPD7507	Approved
0.6289	Remote Similarity	NPD4756	Discovery
0.6261	Remote Similarity	NPD6372	Approved
0.6261	Remote Similarity	NPD6373	Approved
0.6239	Remote Similarity	NPD6084	Phase 2
0.6239	Remote Similarity	NPD6083	Phase 2
0.6228	Remote Similarity	NPD5697	Approved
0.6226	Remote Similarity	NPD6411	Approved
0.6204	Remote Similarity	NPD5695	Phase 3
0.619	Remote Similarity	NPD5370	Suspended
0.6183	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6182	Remote Similarity	NPD5696	Approved
0.6176	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6174	Remote Similarity	NPD6881	Approved
0.6174	Remote Similarity	NPD6899	Approved
0.6148	Remote Similarity	NPD6319	Approved
0.6142	Remote Similarity	NPD7319	Approved
0.614	Remote Similarity	NPD7128	Approved
0.614	Remote Similarity	NPD6402	Approved
0.614	Remote Similarity	NPD6675	Approved
0.614	Remote Similarity	NPD5739	Approved
0.6121	Remote Similarity	NPD6014	Approved
0.6121	Remote Similarity	NPD6012	Approved
0.6121	Remote Similarity	NPD6013	Approved
0.6116	Remote Similarity	NPD7641	Discontinued
0.6102	Remote Similarity	NPD6882	Approved
0.6102	Remote Similarity	NPD8297	Approved
0.6091	Remote Similarity	NPD7902	Approved
0.6087	Remote Similarity	NPD6412	Phase 2
0.6087	Remote Similarity	NPD5701	Approved
0.6082	Remote Similarity	NPD8039	Approved
0.6078	Remote Similarity	NPD6110	Phase 1
0.6078	Remote Similarity	NPD6695	Phase 3
0.6075	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6068	Remote Similarity	NPD6883	Approved
0.6068	Remote Similarity	NPD7290	Approved
0.6068	Remote Similarity	NPD7102	Approved
0.605	Remote Similarity	NPD4632	Approved
0.6047	Remote Similarity	NPD7260	Phase 2
0.6034	Remote Similarity	NPD6011	Approved
0.6034	Remote Similarity	NPD7320	Approved
0.6033	Remote Similarity	NPD7500	Approved
0.6032	Remote Similarity	NPD8451	Approved
0.6022	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD5211	Phase 2
0.6017	Remote Similarity	NPD8130	Phase 1
0.6017	Remote Similarity	NPD6617	Approved
0.6017	Remote Similarity	NPD6847	Approved
0.6017	Remote Similarity	NPD6869	Approved
0.5984	Remote Similarity	NPD8448	Approved
0.5984	Remote Similarity	NPD7328	Approved
0.5984	Remote Similarity	NPD7327	Approved
0.5968	Remote Similarity	NPD7503	Approved
0.5968	Remote Similarity	NPD8033	Approved
0.5963	Remote Similarity	NPD7748	Approved
0.5952	Remote Similarity	NPD8299	Approved
0.5952	Remote Similarity	NPD7492	Approved
0.5952	Remote Similarity	NPD8342	Approved
0.5952	Remote Similarity	NPD8340	Approved
0.5952	Remote Similarity	NPD8341	Approved
0.5935	Remote Similarity	NPD7516	Approved
0.5932	Remote Similarity	NPD6421	Discontinued
0.5926	Remote Similarity	NPD5281	Approved
0.5926	Remote Similarity	NPD5284	Approved
0.5926	Remote Similarity	NPD7515	Phase 2
0.5926	Remote Similarity	NPD5693	Phase 1
0.5917	Remote Similarity	NPD8133	Approved
0.5914	Remote Similarity	NPD7331	Phase 2
0.5913	Remote Similarity	NPD5141	Approved
0.5909	Remote Similarity	NPD4629	Approved
0.5909	Remote Similarity	NPD5210	Approved
0.5909	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5906	Remote Similarity	NPD6616	Approved
0.5905	Remote Similarity	NPD6684	Approved
0.5905	Remote Similarity	NPD3618	Phase 1
0.5905	Remote Similarity	NPD5330	Approved
0.5905	Remote Similarity	NPD7521	Approved
0.5905	Remote Similarity	NPD6409	Approved
0.5905	Remote Similarity	NPD7146	Approved
0.5905	Remote Similarity	NPD7334	Approved
0.5902	Remote Similarity	NPD6009	Approved
0.5897	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD4753	Phase 2
0.5887	Remote Similarity	NPD6054	Approved
0.5887	Remote Similarity	NPD8294	Approved
0.5887	Remote Similarity	NPD8377	Approved
0.5882	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5878	Remote Similarity	NPD6845	Suspended
0.5873	Remote Similarity	NPD7604	Phase 2
0.5865	Remote Similarity	NPD3133	Approved
0.5865	Remote Similarity	NPD3666	Approved
0.5865	Remote Similarity	NPD3665	Phase 1
0.5859	Remote Similarity	NPD7078	Approved
0.5849	Remote Similarity	NPD7750	Discontinued
0.5849	Remote Similarity	NPD7524	Approved
0.5846	Remote Similarity	NPD8391	Approved
0.5846	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD8390	Approved
0.5846	Remote Similarity	NPD8392	Approved
0.5841	Remote Similarity	NPD4696	Approved
0.5841	Remote Similarity	NPD5286	Approved
0.5841	Remote Similarity	NPD5285	Approved
0.584	Remote Similarity	NPD8380	Approved
0.584	Remote Similarity	NPD8378	Approved
0.584	Remote Similarity	NPD8444	Approved
0.584	Remote Similarity	NPD8335	Approved
0.584	Remote Similarity	NPD8379	Approved
0.584	Remote Similarity	NPD5983	Phase 2
0.584	Remote Similarity	NPD6015	Approved
0.584	Remote Similarity	NPD8296	Approved
0.584	Remote Similarity	NPD6016	Approved
0.5826	Remote Similarity	NPD6647	Phase 2
0.5825	Remote Similarity	NPD3667	Approved
0.582	Remote Similarity	NPD6274	Approved
0.5818	Remote Similarity	NPD7900	Approved
0.5818	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD7736	Approved
0.581	Remote Similarity	NPD1696	Phase 3
0.5806	Remote Similarity	NPD7341	Phase 2
0.5804	Remote Similarity	NPD4755	Approved
0.5794	Remote Similarity	NPD6370	Approved
0.5794	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD5737	Approved
0.5794	Remote Similarity	NPD5988	Approved
0.5794	Remote Similarity	NPD6672	Approved

Structure

NPC474247 OpenBabel07101718322D 30 32 0 0 1 0 0 0 0 0999 V2000 -1.0271 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 2.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 2.5387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.5690 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8242 0.4848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3320 1.5690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8398 -0.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2542 1.2693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4922 3.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 0.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6054 -4.6101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -2.5387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 3.9932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5309 2.3242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -2.9397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7464 0.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 2.5387 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 2 0 0 0 0 4 13 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 23 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 1 0 0 0 16 7 1 1 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 1 0 0 0 18 22 1 1 0 0 0 18 30 1 0 0 0 0 19 12 1 1 0 0 0 20 25 2 0 0 0 0 20 29 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 5 1 6 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44583975
ChEMBL	CHEMBL464162
ZINC

Physicochemical Properties

Molecular Weight:	420.18
ALogP:	0.8861
MLogP:	3
XLogP:	1.517
# Rotatable Bonds:	11
Polar Surface Area:	111.66
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	30

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