NPASS Natural Product

Natural Product: NPC92974

Natural Product ID:	NPC92974
Common Name:	Uprolide F Diacetate
IUPAC Name:
Synonyms:	Uprolide F Diacetate
Molecular Formula:	C24H36O8
Standard InCHIKey:	TUPKWCKPSBAMQW-GOQBIBFSSA-N
Standard InCHI:	InChI=1S/C24H36O8/c1-13-8-7-10-24(6,31-16(4)26)19-9-11-23(5,32-19)18(27)12-17-14(2)22(28)30-21(17)20(13)29-15(3)25/h13,17-21,27H,2,7-12H2,1,3-6H3/t13-,17-,18+,19+,20+,21+,23-,24-/m0/s1
Canonical SMILES:	CC(=O)O[C@@H]1[C@@H](C)CCC[C@](C)(OC(=O)C)[C@@H]2O[C@@]([C@@H](C[C@@H]3[C@H]1OC(=O)C3=C)O)(C)CC2
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
NPO8989	Eunicea mammosa	Species	Plexauridae	Eukaryota		Caribbean		PMID[7595589]

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
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	5.1	ug/ml	22435669

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 NPC92974 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	128
0.1-0.2	937
0.2-0.3	3388
0.3-0.4	6655
0.4-0.5	9804
0.5-0.6	5644
0.6-0.7	3340
0.7-0.8	865
0.8-0.85	73
0.85-0.9	32
0.9-0.95	20
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.988	High Similarity	NPC177629
0.988	High Similarity	NPC58219
0.9759	High Similarity	NPC186148
0.931	High Similarity	NPC12172
0.931	High Similarity	NPC208886
0.9205	High Similarity	NPC179746
0.9205	High Similarity	NPC81419
0.9176	High Similarity	NPC475019
0.9176	High Similarity	NPC474949
0.9176	High Similarity	NPC476015
0.9176	High Similarity	NPC474762
0.9167	High Similarity	NPC475963
0.9167	High Similarity	NPC474780
0.9167	High Similarity	NPC151176
0.9167	High Similarity	NPC3464
0.9091	High Similarity	NPC30515
0.9091	High Similarity	NPC184463
0.908	High Similarity	NPC307411
0.9059	High Similarity	NPC149725
0.9059	High Similarity	NPC47958
0.9059	High Similarity	NPC329749
0.9059	High Similarity	NPC304509
0.9	High Similarity	NPC36954
0.8989	High Similarity	NPC476300
0.8977	High Similarity	NPC51004
0.8977	High Similarity	NPC206614
0.8977	High Similarity	NPC474323
0.8966	High Similarity	NPC202672
0.8901	High Similarity	NPC158416
0.8901	High Similarity	NPC39859
0.8901	High Similarity	NPC76862
0.8901	High Similarity	NPC470883
0.8889	High Similarity	NPC190294
0.8851	High Similarity	NPC190753
0.8804	High Similarity	NPC328562
0.8804	High Similarity	NPC323421
0.8778	High Similarity	NPC475912
0.8778	High Similarity	NPC212486
0.8764	High Similarity	NPC474761
0.8764	High Similarity	NPC476004
0.8696	High Similarity	NPC31645
0.8696	High Similarity	NPC476009
0.8696	High Similarity	NPC476315
0.8681	High Similarity	NPC474035
0.8681	High Similarity	NPC81386
0.8667	High Similarity	NPC475881
0.8667	High Similarity	NPC70251
0.8652	High Similarity	NPC474951
0.8652	High Similarity	NPC173926
0.8602	High Similarity	NPC471150
0.8587	High Similarity	NPC14961
0.8587	High Similarity	NPC270013
0.8587	High Similarity	NPC475900
0.8523	High Similarity	NPC162071
0.8523	High Similarity	NPC470242
0.8471	Intermediate Similarity	NPC474981
0.8462	Intermediate Similarity	NPC329952
0.8438	Intermediate Similarity	NPC320019
0.8438	Intermediate Similarity	NPC324017
0.8427	Intermediate Similarity	NPC118601
0.8427	Intermediate Similarity	NPC5130
0.8427	Intermediate Similarity	NPC248602
0.8391	Intermediate Similarity	NPC11620
0.8391	Intermediate Similarity	NPC257358
0.8391	Intermediate Similarity	NPC474472
0.8352	Intermediate Similarity	NPC475748
0.8333	Intermediate Similarity	NPC178875
0.8333	Intermediate Similarity	NPC15993
0.8316	Intermediate Similarity	NPC473326
0.8316	Intermediate Similarity	NPC187268
0.8316	Intermediate Similarity	NPC474213
0.8242	Intermediate Similarity	NPC474032
0.8242	Intermediate Similarity	NPC477011
0.8242	Intermediate Similarity	NPC295312
0.8229	Intermediate Similarity	NPC186861
0.8229	Intermediate Similarity	NPC471381
0.8222	Intermediate Similarity	NPC231889
0.8211	Intermediate Similarity	NPC474313
0.8202	Intermediate Similarity	NPC21469
0.8202	Intermediate Similarity	NPC137033
0.8191	Intermediate Similarity	NPC472873
0.8152	Intermediate Similarity	NPC473619
0.8144	Intermediate Similarity	NPC476270
0.8144	Intermediate Similarity	NPC47880
0.8132	Intermediate Similarity	NPC227379
0.8132	Intermediate Similarity	NPC281516
0.8132	Intermediate Similarity	NPC153805
0.8132	Intermediate Similarity	NPC217983
0.8132	Intermediate Similarity	NPC474471
0.8132	Intermediate Similarity	NPC207114
0.8125	Intermediate Similarity	NPC471144
0.8111	Intermediate Similarity	NPC112685
0.8105	Intermediate Similarity	NPC279621
0.8105	Intermediate Similarity	NPC473859
0.809	Intermediate Similarity	NPC9868
0.8085	Intermediate Similarity	NPC71589
0.8085	Intermediate Similarity	NPC57405
0.8085	Intermediate Similarity	NPC303942
0.8081	Intermediate Similarity	NPC100487
0.8065	Intermediate Similarity	NPC469627
0.8065	Intermediate Similarity	NPC473321
0.8065	Intermediate Similarity	NPC184063
0.8061	Intermediate Similarity	NPC80144
0.8061	Intermediate Similarity	NPC474747
0.8061	Intermediate Similarity	NPC86077
0.8061	Intermediate Similarity	NPC149371
0.8043	Intermediate Similarity	NPC215556
0.8043	Intermediate Similarity	NPC473564
0.8043	Intermediate Similarity	NPC40066
0.8043	Intermediate Similarity	NPC20621
0.8043	Intermediate Similarity	NPC42598
0.8043	Intermediate Similarity	NPC473504
0.8043	Intermediate Similarity	NPC93794
0.8043	Intermediate Similarity	NPC81778
0.8043	Intermediate Similarity	NPC91067
0.8043	Intermediate Similarity	NPC151770
0.8043	Intermediate Similarity	NPC318963
0.8041	Intermediate Similarity	NPC288876
0.8041	Intermediate Similarity	NPC70865
0.8021	Intermediate Similarity	NPC181151
0.8021	Intermediate Similarity	NPC40812
0.8	Intermediate Similarity	NPC163228
0.8	Intermediate Similarity	NPC223450
0.8	Intermediate Similarity	NPC476053
0.8	Intermediate Similarity	NPC54737
0.8	Intermediate Similarity	NPC475659
0.8	Intermediate Similarity	NPC243998
0.8	Intermediate Similarity	NPC471142
0.798	Intermediate Similarity	NPC475871
0.798	Intermediate Similarity	NPC475945
0.798	Intermediate Similarity	NPC473148
0.798	Intermediate Similarity	NPC472755
0.7979	Intermediate Similarity	NPC153590
0.7979	Intermediate Similarity	NPC273579
0.7979	Intermediate Similarity	NPC295204
0.7979	Intermediate Similarity	NPC162205
0.7979	Intermediate Similarity	NPC135776
0.7979	Intermediate Similarity	NPC288240
0.7978	Intermediate Similarity	NPC272814
0.7959	Intermediate Similarity	NPC110443
0.7959	Intermediate Similarity	NPC201718
0.7959	Intermediate Similarity	NPC67296
0.7959	Intermediate Similarity	NPC185141
0.7959	Intermediate Similarity	NPC133907
0.7959	Intermediate Similarity	NPC46998
0.7959	Intermediate Similarity	NPC128733
0.7957	Intermediate Similarity	NPC54065
0.7957	Intermediate Similarity	NPC297474
0.7957	Intermediate Similarity	NPC19087
0.7957	Intermediate Similarity	NPC216284
0.7957	Intermediate Similarity	NPC478004
0.7957	Intermediate Similarity	NPC239517
0.7957	Intermediate Similarity	NPC478003
0.7957	Intermediate Similarity	NPC158388
0.7957	Intermediate Similarity	NPC65359
0.7941	Intermediate Similarity	NPC139838
0.7941	Intermediate Similarity	NPC59489
0.7938	Intermediate Similarity	NPC249171
0.7938	Intermediate Similarity	NPC49833
0.7935	Intermediate Similarity	NPC61257
0.7935	Intermediate Similarity	NPC473715
0.7935	Intermediate Similarity	NPC89001
0.7935	Intermediate Similarity	NPC280621
0.7935	Intermediate Similarity	NPC39754
0.7935	Intermediate Similarity	NPC100454
0.7935	Intermediate Similarity	NPC274446
0.7935	Intermediate Similarity	NPC20339
0.7935	Intermediate Similarity	NPC21208
0.7935	Intermediate Similarity	NPC242364
0.7935	Intermediate Similarity	NPC476708
0.7935	Intermediate Similarity	NPC151403
0.7935	Intermediate Similarity	NPC169511
0.7935	Intermediate Similarity	NPC171135
0.7935	Intermediate Similarity	NPC172821
0.7935	Intermediate Similarity	NPC234077
0.7935	Intermediate Similarity	NPC233551
0.7935	Intermediate Similarity	NPC79549
0.7935	Intermediate Similarity	NPC261952
0.7935	Intermediate Similarity	NPC287164
0.7935	Intermediate Similarity	NPC81045
0.7935	Intermediate Similarity	NPC191929
0.7935	Intermediate Similarity	NPC133730
0.7935	Intermediate Similarity	NPC48338
0.7935	Intermediate Similarity	NPC320569
0.7935	Intermediate Similarity	NPC40376
0.7931	Intermediate Similarity	NPC19841
0.7921	Intermediate Similarity	NPC477513
0.7917	Intermediate Similarity	NPC91771
0.7917	Intermediate Similarity	NPC142529
0.7912	Intermediate Similarity	NPC62118
0.7912	Intermediate Similarity	NPC284902
0.7912	Intermediate Similarity	NPC107717
0.7912	Intermediate Similarity	NPC309757
0.7912	Intermediate Similarity	NPC103523
0.7912	Intermediate Similarity	NPC232555
0.7912	Intermediate Similarity	NPC114694
0.7912	Intermediate Similarity	NPC171174
0.7912	Intermediate Similarity	NPC164393
0.7912	Intermediate Similarity	NPC236692
0.7912	Intermediate Similarity	NPC187661

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC92974 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	150
0.1-0.2	1830
0.2-0.3	3732
0.3-0.4	2283
0.4-0.5	748
0.5-0.6	311
0.6-0.7	95
0.7-0.8	12
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
0.7766	Intermediate Similarity	NPD46	Approved
0.7766	Intermediate Similarity	NPD6698	Approved
0.7745	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD1733	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7983	Approved
0.7396	Intermediate Similarity	NPD7838	Discovery
0.7273	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7196	Intermediate Similarity	NPD6371	Approved
0.713	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD1695	Approved
0.7059	Intermediate Similarity	NPD8029	Clinical (unspecified phase)
0.7009	Intermediate Similarity	NPD6686	Approved
0.6757	Remote Similarity	NPD6053	Discontinued
0.6724	Remote Similarity	NPD8517	Approved
0.6724	Remote Similarity	NPD8515	Approved
0.6724	Remote Similarity	NPD8516	Approved
0.6724	Remote Similarity	NPD8513	Phase 3
0.6697	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD5344	Discontinued
0.6581	Remote Similarity	NPD8268	Approved
0.6581	Remote Similarity	NPD8266	Approved
0.6581	Remote Similarity	NPD8269	Approved
0.6581	Remote Similarity	NPD8267	Approved
0.6571	Remote Similarity	NPD4225	Approved
0.6569	Remote Similarity	NPD5779	Approved
0.6569	Remote Similarity	NPD5778	Approved
0.6566	Remote Similarity	NPD4251	Approved
0.6566	Remote Similarity	NPD4250	Approved
0.6562	Remote Similarity	NPD6435	Approved
0.6549	Remote Similarity	NPD8133	Approved
0.6535	Remote Similarity	NPD5785	Approved
0.6531	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD7909	Approved
0.6505	Remote Similarity	NPD5282	Discontinued
0.65	Remote Similarity	NPD7507	Approved
0.6495	Remote Similarity	NPD5362	Discontinued
0.6495	Remote Similarity	NPD7154	Phase 3
0.6465	Remote Similarity	NPD4249	Approved
0.6465	Remote Similarity	NPD5786	Approved
0.6458	Remote Similarity	NPD5369	Approved
0.6446	Remote Similarity	NPD8074	Phase 3
0.6381	Remote Similarity	NPD7839	Suspended
0.6364	Remote Similarity	NPD5363	Approved
0.6354	Remote Similarity	NPD5368	Approved
0.6341	Remote Similarity	NPD7319	Approved
0.6339	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6333	Remote Similarity	NPD7642	Approved
0.6325	Remote Similarity	NPD7641	Discontinued
0.6283	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD6101	Approved
0.6275	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6262	Remote Similarity	NPD7638	Approved
0.6261	Remote Similarity	NPD4632	Approved
0.625	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6239	Remote Similarity	NPD7115	Discovery
0.623	Remote Similarity	NPD8451	Approved
0.6224	Remote Similarity	NPD4269	Approved
0.6224	Remote Similarity	NPD4270	Approved
0.6218	Remote Similarity	NPD6319	Approved
0.6216	Remote Similarity	NPD6008	Approved
0.6204	Remote Similarity	NPD6648	Approved
0.6204	Remote Similarity	NPD7639	Approved
0.6204	Remote Similarity	NPD7640	Approved
0.6198	Remote Similarity	NPD7830	Approved
0.6198	Remote Similarity	NPD7829	Approved
0.619	Remote Similarity	NPD6845	Suspended
0.6186	Remote Similarity	NPD4822	Approved
0.6186	Remote Similarity	NPD4819	Approved
0.6186	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6186	Remote Similarity	NPD4821	Approved
0.6186	Remote Similarity	NPD4820	Approved
0.6179	Remote Similarity	NPD8448	Approved
0.6174	Remote Similarity	NPD8297	Approved
0.6167	Remote Similarity	NPD6921	Approved
0.6154	Remote Similarity	NPD6411	Approved
0.6148	Remote Similarity	NPD7492	Approved
0.6126	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD7260	Phase 2
0.6102	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD6616	Approved
0.6095	Remote Similarity	NPD6399	Phase 3
0.6087	Remote Similarity	NPD6649	Approved
0.6087	Remote Similarity	NPD6650	Approved
0.6083	Remote Similarity	NPD6054	Approved
0.6061	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD6372	Approved
0.6053	Remote Similarity	NPD6373	Approved
0.6048	Remote Similarity	NPD7078	Approved
0.604	Remote Similarity	NPD1694	Approved
0.6033	Remote Similarity	NPD8444	Approved
0.6032	Remote Similarity	NPD8392	Approved
0.6032	Remote Similarity	NPD8390	Approved
0.6032	Remote Similarity	NPD8391	Approved
0.602	Remote Similarity	NPD4252	Approved
0.6018	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD6412	Phase 2
0.6016	Remote Similarity	NPD8342	Approved
0.6016	Remote Similarity	NPD8341	Approved
0.6016	Remote Similarity	NPD8299	Approved
0.6016	Remote Similarity	NPD8340	Approved
0.6	Remote Similarity	NPD7736	Approved
0.6	Remote Similarity	NPD5331	Approved
0.6	Remote Similarity	NPD6110	Phase 1
0.6	Remote Similarity	NPD5332	Approved
0.6	Remote Similarity	NPD8034	Phase 2
0.6	Remote Similarity	NPD8035	Phase 2
0.5984	Remote Similarity	NPD8080	Discontinued
0.5984	Remote Similarity	NPD6370	Approved
0.5979	Remote Similarity	NPD4271	Approved
0.5979	Remote Similarity	NPD4268	Approved
0.5979	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD8273	Phase 1
0.5966	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.5966	Remote Similarity	NPD6009	Approved
0.5965	Remote Similarity	NPD6881	Approved
0.5965	Remote Similarity	NPD6899	Approved
0.5965	Remote Similarity	NPD7320	Approved
0.596	Remote Similarity	NPD4790	Discontinued
0.595	Remote Similarity	NPD6059	Approved
0.5935	Remote Similarity	NPD8328	Phase 3
0.5935	Remote Similarity	NPD7604	Phase 2
0.5929	Remote Similarity	NPD5739	Approved
0.5929	Remote Similarity	NPD6675	Approved
0.5929	Remote Similarity	NPD7128	Approved
0.5929	Remote Similarity	NPD6402	Approved
0.592	Remote Similarity	NPD8293	Discontinued
0.5917	Remote Similarity	NPD7328	Approved
0.5917	Remote Similarity	NPD7327	Approved
0.5913	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD6015	Approved
0.5902	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5902	Remote Similarity	NPD5983	Phase 2
0.5902	Remote Similarity	NPD8033	Approved
0.5902	Remote Similarity	NPD6016	Approved
0.59	Remote Similarity	NPD4800	Clinical (unspecified phase)
0.5897	Remote Similarity	NPD6882	Approved
0.5889	Remote Similarity	NPD7341	Phase 2
0.5877	Remote Similarity	NPD5697	Approved
0.5868	Remote Similarity	NPD7516	Approved
0.5862	Remote Similarity	NPD6883	Approved
0.5862	Remote Similarity	NPD7290	Approved
0.5862	Remote Similarity	NPD7102	Approved
0.5854	Remote Similarity	NPD5988	Approved
0.584	Remote Similarity	NPD6336	Discontinued
0.5833	Remote Similarity	NPD3730	Approved
0.5833	Remote Similarity	NPD3728	Approved
0.5826	Remote Similarity	NPD6011	Approved
0.5825	Remote Similarity	NPD6422	Discontinued
0.5824	Remote Similarity	NPD7331	Phase 2
0.582	Remote Similarity	NPD8294	Approved
0.582	Remote Similarity	NPD8377	Approved
0.5812	Remote Similarity	NPD8130	Phase 1
0.5812	Remote Similarity	NPD2204	Approved
0.5812	Remote Similarity	NPD6847	Approved
0.5812	Remote Similarity	NPD6869	Approved
0.5812	Remote Similarity	NPD6617	Approved
0.5804	Remote Similarity	NPD8138	Approved
0.5804	Remote Similarity	NPD7632	Discontinued
0.5804	Remote Similarity	NPD8086	Approved
0.5804	Remote Similarity	NPD8082	Approved
0.5804	Remote Similarity	NPD8139	Approved
0.5804	Remote Similarity	NPD8084	Approved
0.5804	Remote Similarity	NPD8085	Approved
0.5804	Remote Similarity	NPD8083	Approved
0.5778	Remote Similarity	NPD3197	Phase 1
0.5776	Remote Similarity	NPD6014	Approved
0.5776	Remote Similarity	NPD6012	Approved
0.5776	Remote Similarity	NPD6013	Approved
0.5772	Remote Similarity	NPD8378	Approved
0.5772	Remote Similarity	NPD8380	Approved
0.5772	Remote Similarity	NPD8296	Approved
0.5772	Remote Similarity	NPD8379	Approved
0.5772	Remote Similarity	NPD7503	Approved
0.5772	Remote Similarity	NPD8335	Approved
0.5769	Remote Similarity	NPD7524	Approved
0.5761	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.5752	Remote Similarity	NPD8276	Approved
0.5752	Remote Similarity	NPD8275	Approved
0.5739	Remote Similarity	NPD5701	Approved
0.5728	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5727	Remote Similarity	NPD7902	Approved
0.5727	Remote Similarity	NPD6084	Phase 2
0.5727	Remote Similarity	NPD6083	Phase 2
0.5726	Remote Similarity	NPD6421	Discontinued
0.5714	Remote Similarity	NPD2685	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD1700	Approved
0.5702	Remote Similarity	NPD7500	Approved
0.5702	Remote Similarity	NPD8081	Approved
0.5701	Remote Similarity	NPD7637	Suspended
0.5686	Remote Similarity	NPD4788	Approved
0.5682	Remote Similarity	NPD3198	Approved
0.5678	Remote Similarity	NPD7116	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.567	Remote Similarity	NPD8039	Approved
0.566	Remote Similarity	NPD5370	Suspended
0.5657	Remote Similarity	NPD4802	Phase 2
0.5657	Remote Similarity	NPD4238	Approved
0.5652	Remote Similarity	NPD8393	Approved
0.5647	Remote Similarity	NPD3729	Clinical (unspecified phase)

Structure

NPC92974 OpenBabel07101718282D 32 34 0 0 1 0 0 0 0 0999 V2000 -1.8760 1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -2.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 0.8836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7307 1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 1.1320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8696 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 1.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1663 1.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4187 -0.4154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5118 -1.0141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9036 0.3391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5161 0.6669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5909 0.1146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3205 -0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0433 -0.9641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7313 0.8692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8323 2.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6363 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -1.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2383 -0.7137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 0.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 1.7121 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 2 14 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 24 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 13 1 1 1 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 26 2 0 0 0 0 16 31 1 0 0 0 0 17 12 1 1 0 0 0 17 21 1 0 0 0 0 18 23 1 6 0 0 0 18 27 1 0 0 0 0 19 24 1 1 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 6 0 0 0 21 30 1 1 0 0 0 22 28 2 0 0 0 0 22 30 1 0 0 0 0 23 5 1 6 0 0 0 23 32 1 0 0 0 0 24 6 1 1 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10479028
ChEMBL	CHEMBL464779
ZINC

Physicochemical Properties

Molecular Weight:	452.24
ALogP:	0.0253
MLogP:	3.22
XLogP:	2.806
# Rotatable Bonds:	10
Polar Surface Area:	108.36
# H-Bond Aceptor:	8
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	32

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