NPASS Natural Product

Natural Product: NPC475864

Natural Product ID:	NPC475864
Common Name:	7-Epi-7,8-Di-O-Acetyllophodiol A
IUPAC Name:
Synonyms:
Molecular Formula:	C26H30O11
Standard InCHIKey:	RSZHQKNOVSHFOV-VERJIRTCSA-N
Standard InCHI:	InChI=1S/C26H30O11/c1-12(2)16-7-18-17(11-27)8-19(34-18)22(33-14(4)29)25(6,36-15(5)30)10-20-23-26(37-23,24(31)35-20)21(9-16)32-13(3)28/h8,11,16,20-23H,1,7,9-10H2,2-6H3/t16-,20-,21+,22-,23-,25-,26-/m0/s1
Canonical SMILES:	O=Cc1cc2oc1C[C@@H](C[C@@H](OC(=O)C)[C@@]13[C@H]([C@H](C[C@]([C@H]2OC(=O)C)(C)OC(=O)C)OC3=O)O1)C(=C)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
NPO32683	lophogorgia peruana	Species	Gorgoniidae	Eukaryota				PMID[17190454]

Biological Activity

Activity Type	# Activity
GI50	3
Others	4

Activity Type	# Activity
Cell Line	7

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	6200	nM	10.1007/s00044-011-9788-9
NPT81	Cell Line	A549	Homo sapiens	GI50	=	3300	nM	10.1007/s00044-011-9788-9
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	=	3700	nM	10.1007/s00044-011-9733-y
NPT139	Cell Line	HT-29	Homo sapiens	LC50	=	6900	nM	10.1007/s00044-011-9733-y
NPT81	Cell Line	A549	Homo sapiens	LC50	=	3900	nM	10.1007/s00044-011-9733-y
NPT139	Cell Line	HT-29	Homo sapiens	TGI	=	6600	nM	10.1007/s00044-011-9733-y
NPT81	Cell Line	A549	Homo sapiens	TGI	=	3500	nM	10.1007/s00044-011-9808-9

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 NPC475864 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	271
0.1-0.2	1133
0.2-0.3	2898
0.3-0.4	6106
0.4-0.5	7537
0.5-0.6	5073
0.6-0.7	6417
0.7-0.8	1379
0.8-0.85	53
0.85-0.9	8
0.9-0.95	4
0.95-1	10

Similarity Score	Similarity Level	Natural Product ID
0.9857	High Similarity	NPC471618
0.9857	High Similarity	NPC474220
0.9857	High Similarity	NPC474255
0.9787	High Similarity	NPC474270
0.9787	High Similarity	NPC475904
0.9784	High Similarity	NPC195920
0.9645	High Similarity	NPC474317
0.9643	High Similarity	NPC37488
0.9583	High Similarity	NPC474378
0.9583	High Similarity	NPC474219
0.9362	High Similarity	NPC110305
0.9286	High Similarity	NPC282973
0.9085	High Similarity	NPC248795
0.9078	High Similarity	NPC474615
0.8776	High Similarity	NPC104924
0.8723	High Similarity	NPC200718
0.8699	High Similarity	NPC22248
0.8699	High Similarity	NPC254198
0.8671	High Similarity	NPC286130
0.8643	High Similarity	NPC136340
0.8553	High Similarity	NPC470380
0.8552	High Similarity	NPC107571
0.844	Intermediate Similarity	NPC45947
0.8403	Intermediate Similarity	NPC159786
0.8357	Intermediate Similarity	NPC137570
0.8345	Intermediate Similarity	NPC303217
0.8333	Intermediate Similarity	NPC106247
0.8313	Intermediate Similarity	NPC473753
0.8313	Intermediate Similarity	NPC473766
0.828	Intermediate Similarity	NPC473368
0.8267	Intermediate Similarity	NPC86935
0.8267	Intermediate Similarity	NPC267004
0.8267	Intermediate Similarity	NPC218712
0.8267	Intermediate Similarity	NPC307346
0.8267	Intermediate Similarity	NPC261733
0.8255	Intermediate Similarity	NPC473152
0.8228	Intermediate Similarity	NPC333139
0.8228	Intermediate Similarity	NPC305016
0.817	Intermediate Similarity	NPC19747
0.8163	Intermediate Similarity	NPC473268
0.8148	Intermediate Similarity	NPC472895
0.8138	Intermediate Similarity	NPC474425
0.8138	Intermediate Similarity	NPC474407
0.8138	Intermediate Similarity	NPC474426
0.8129	Intermediate Similarity	NPC18135
0.8113	Intermediate Similarity	NPC191828
0.8105	Intermediate Similarity	NPC221809
0.8101	Intermediate Similarity	NPC286722
0.8098	Intermediate Similarity	NPC302392
0.8075	Intermediate Similarity	NPC276735
0.8075	Intermediate Similarity	NPC123088
0.8075	Intermediate Similarity	NPC261184
0.8069	Intermediate Similarity	NPC45358
0.805	Intermediate Similarity	NPC237155
0.805	Intermediate Similarity	NPC473473
0.805	Intermediate Similarity	NPC475295
0.8039	Intermediate Similarity	NPC62799
0.8038	Intermediate Similarity	NPC250769
0.8038	Intermediate Similarity	NPC295608
0.8038	Intermediate Similarity	NPC209364
0.8038	Intermediate Similarity	NPC126723
0.8038	Intermediate Similarity	NPC60973
0.8038	Intermediate Similarity	NPC474542
0.8038	Intermediate Similarity	NPC278010
0.8038	Intermediate Similarity	NPC107646
0.8038	Intermediate Similarity	NPC263265
0.8026	Intermediate Similarity	NPC84479
0.8012	Intermediate Similarity	NPC469846
0.8012	Intermediate Similarity	NPC475039
0.8012	Intermediate Similarity	NPC285567
0.8012	Intermediate Similarity	NPC14499
0.8012	Intermediate Similarity	NPC476035
0.8	Intermediate Similarity	NPC25255
0.8	Intermediate Similarity	NPC17681
0.8	Intermediate Similarity	NPC475381
0.7975	Intermediate Similarity	NPC270312
0.7975	Intermediate Similarity	NPC279768
0.7975	Intermediate Similarity	NPC476861
0.7975	Intermediate Similarity	NPC476850
0.7975	Intermediate Similarity	NPC131725
0.7972	Intermediate Similarity	NPC184391
0.7964	Intermediate Similarity	NPC472665
0.7963	Intermediate Similarity	NPC56358
0.7961	Intermediate Similarity	NPC80635
0.795	Intermediate Similarity	NPC470939
0.795	Intermediate Similarity	NPC193798
0.7945	Intermediate Similarity	NPC473344
0.7945	Intermediate Similarity	NPC97740
0.7945	Intermediate Similarity	NPC471545
0.7945	Intermediate Similarity	NPC471544
0.7931	Intermediate Similarity	NPC21460
0.7925	Intermediate Similarity	NPC104736
0.7914	Intermediate Similarity	NPC121995
0.7911	Intermediate Similarity	NPC114880
0.7904	Intermediate Similarity	NPC167340
0.7902	Intermediate Similarity	NPC216810
0.7901	Intermediate Similarity	NPC283209
0.7892	Intermediate Similarity	NPC144288
0.7892	Intermediate Similarity	NPC469848
0.7888	Intermediate Similarity	NPC472653
0.7888	Intermediate Similarity	NPC287559
0.7887	Intermediate Similarity	NPC65735
0.7887	Intermediate Similarity	NPC188377
0.7885	Intermediate Similarity	NPC211625
0.7875	Intermediate Similarity	NPC304692
0.7875	Intermediate Similarity	NPC187149
0.7875	Intermediate Similarity	NPC81405
0.7871	Intermediate Similarity	NPC224418
0.7866	Intermediate Similarity	NPC173149
0.7866	Intermediate Similarity	NPC472651
0.7866	Intermediate Similarity	NPC179015
0.7862	Intermediate Similarity	NPC75310
0.7862	Intermediate Similarity	NPC214541
0.7862	Intermediate Similarity	NPC44675
0.7857	Intermediate Similarity	NPC105381
0.7857	Intermediate Similarity	NPC10302
0.7853	Intermediate Similarity	NPC476860
0.7853	Intermediate Similarity	NPC472664
0.7853	Intermediate Similarity	NPC476858
0.7853	Intermediate Similarity	NPC476856
0.7853	Intermediate Similarity	NPC476857
0.7852	Intermediate Similarity	NPC146872
0.7848	Intermediate Similarity	NPC75906
0.7843	Intermediate Similarity	NPC205071
0.7843	Intermediate Similarity	NPC470741
0.7843	Intermediate Similarity	NPC223415
0.784	Intermediate Similarity	NPC5079
0.784	Intermediate Similarity	NPC68848
0.784	Intermediate Similarity	NPC188649
0.784	Intermediate Similarity	NPC117986
0.784	Intermediate Similarity	NPC197596
0.7834	Intermediate Similarity	NPC46551
0.7831	Intermediate Similarity	NPC294512
0.7831	Intermediate Similarity	NPC159232
0.7826	Intermediate Similarity	NPC140952
0.7826	Intermediate Similarity	NPC477403
0.7826	Intermediate Similarity	NPC116639
0.7821	Intermediate Similarity	NPC473428
0.7818	Intermediate Similarity	NPC271235
0.7818	Intermediate Similarity	NPC472652
0.7812	Intermediate Similarity	NPC41880
0.7812	Intermediate Similarity	NPC469485
0.7806	Intermediate Similarity	NPC276676
0.7805	Intermediate Similarity	NPC23387
0.7805	Intermediate Similarity	NPC475779
0.7801	Intermediate Similarity	NPC1848
0.7799	Intermediate Similarity	NPC308555
0.7792	Intermediate Similarity	NPC137295
0.7791	Intermediate Similarity	NPC234660
0.7791	Intermediate Similarity	NPC51568
0.7791	Intermediate Similarity	NPC39986
0.7791	Intermediate Similarity	NPC88841
0.7791	Intermediate Similarity	NPC134254
0.7791	Intermediate Similarity	NPC288602
0.7791	Intermediate Similarity	NPC14822
0.7791	Intermediate Similarity	NPC302369
0.7786	Intermediate Similarity	NPC67345
0.7786	Intermediate Similarity	NPC244862
0.7785	Intermediate Similarity	NPC191104
0.7785	Intermediate Similarity	NPC240214
0.7778	Intermediate Similarity	NPC335761
0.7771	Intermediate Similarity	NPC329180
0.7771	Intermediate Similarity	NPC88593
0.777	Intermediate Similarity	NPC470740
0.7764	Intermediate Similarity	NPC36655
0.7764	Intermediate Similarity	NPC299038
0.7764	Intermediate Similarity	NPC195954
0.7764	Intermediate Similarity	NPC88007
0.7764	Intermediate Similarity	NPC261597
0.7764	Intermediate Similarity	NPC246841
0.7764	Intermediate Similarity	NPC472283
0.7764	Intermediate Similarity	NPC470625
0.7764	Intermediate Similarity	NPC173544
0.7764	Intermediate Similarity	NPC1408
0.7758	Intermediate Similarity	NPC476853
0.7756	Intermediate Similarity	NPC71821
0.7756	Intermediate Similarity	NPC10088
0.7748	Intermediate Similarity	NPC236532
0.7736	Intermediate Similarity	NPC268905
0.7736	Intermediate Similarity	NPC475777
0.7736	Intermediate Similarity	NPC44577
0.773	Intermediate Similarity	NPC95472
0.773	Intermediate Similarity	NPC303210
0.773	Intermediate Similarity	NPC239270
0.773	Intermediate Similarity	NPC472668
0.773	Intermediate Similarity	NPC49009
0.773	Intermediate Similarity	NPC18986
0.7724	Intermediate Similarity	NPC476016
0.7724	Intermediate Similarity	NPC473355
0.7724	Intermediate Similarity	NPC474830
0.7724	Intermediate Similarity	NPC95567
0.7724	Intermediate Similarity	NPC319140
0.7724	Intermediate Similarity	NPC471573
0.7724	Intermediate Similarity	NPC471554
0.7724	Intermediate Similarity	NPC471501
0.7722	Intermediate Similarity	NPC156189
0.7722	Intermediate Similarity	NPC88445
0.7716	Intermediate Similarity	NPC475967
0.7716	Intermediate Similarity	NPC474932
0.7716	Intermediate Similarity	NPC472779

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475864 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	915
0.2-0.3	1967
0.3-0.4	2761
0.4-0.5	2040
0.5-0.6	914
0.6-0.7	263
0.7-0.8	35
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8228	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD920	Approved
0.7572	Intermediate Similarity	NPD8434	Phase 2
0.7561	Intermediate Similarity	NPD919	Approved
0.7516	Intermediate Similarity	NPD6799	Approved
0.7468	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7075	Discontinued
0.7365	Intermediate Similarity	NPD1247	Approved
0.7362	Intermediate Similarity	NPD6801	Discontinued
0.7355	Intermediate Similarity	NPD1471	Phase 3
0.7346	Intermediate Similarity	NPD6599	Discontinued
0.7342	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3926	Phase 2
0.7273	Intermediate Similarity	NPD5402	Approved
0.7273	Intermediate Similarity	NPD3817	Phase 2
0.7267	Intermediate Similarity	NPD5403	Approved
0.7261	Intermediate Similarity	NPD1243	Approved
0.725	Intermediate Similarity	NPD5401	Approved
0.7244	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD6764	Approved
0.7184	Intermediate Similarity	NPD6765	Approved
0.7179	Intermediate Similarity	NPD2796	Approved
0.717	Intermediate Similarity	NPD3887	Approved
0.7152	Intermediate Similarity	NPD6832	Phase 2
0.7126	Intermediate Similarity	NPD3882	Suspended
0.7107	Intermediate Similarity	NPD4628	Phase 3
0.7101	Intermediate Similarity	NPD5494	Approved
0.7067	Intermediate Similarity	NPD1049	Clinical (unspecified phase)
0.7052	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD2344	Approved
0.7022	Intermediate Similarity	NPD6784	Approved
0.7022	Intermediate Similarity	NPD6785	Approved
0.7018	Intermediate Similarity	NPD6808	Phase 2
0.7006	Intermediate Similarity	NPD5761	Phase 2
0.7006	Intermediate Similarity	NPD5760	Phase 2
0.6989	Remote Similarity	NPD6559	Discontinued
0.6936	Remote Similarity	NPD2403	Approved
0.6933	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD2353	Approved
0.6908	Remote Similarity	NPD1019	Discontinued
0.6905	Remote Similarity	NPD7819	Suspended
0.6899	Remote Similarity	NPD2799	Discontinued
0.6886	Remote Similarity	NPD7411	Suspended
0.6883	Remote Similarity	NPD2598	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD3749	Approved
0.6867	Remote Similarity	NPD3226	Approved
0.6859	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD3818	Discontinued
0.6855	Remote Similarity	NPD1551	Phase 2
0.6852	Remote Similarity	NPD2309	Approved
0.6848	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6839	Remote Similarity	NPD2313	Discontinued
0.6832	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2533	Approved
0.6829	Remote Similarity	NPD2534	Approved
0.6829	Remote Similarity	NPD2532	Approved
0.6826	Remote Similarity	NPD4380	Phase 2
0.6824	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD447	Suspended
0.6815	Remote Similarity	NPD6355	Discontinued
0.6803	Remote Similarity	NPD9092	Discovery
0.68	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6792	Remote Similarity	NPD7033	Discontinued
0.679	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD17	Approved
0.677	Remote Similarity	NPD1549	Phase 2
0.676	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD9717	Approved
0.6748	Remote Similarity	NPD2354	Approved
0.6746	Remote Similarity	NPD6280	Approved
0.6746	Remote Similarity	NPD6279	Approved
0.6746	Remote Similarity	NPD1934	Approved
0.6743	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD6166	Phase 2
0.6743	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD2800	Approved
0.6713	Remote Similarity	NPD2067	Discontinued
0.6709	Remote Similarity	NPD1933	Approved
0.6708	Remote Similarity	NPD6002	Phase 3
0.6708	Remote Similarity	NPD6005	Phase 3
0.6708	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD6004	Phase 3
0.6708	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6706	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD5647	Approved
0.6688	Remote Similarity	NPD6233	Phase 2
0.6667	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3751	Discontinued
0.6667	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD6797	Phase 2
0.6648	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD1608	Approved
0.6627	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD6798	Discontinued
0.6611	Remote Similarity	NPD7251	Discontinued
0.661	Remote Similarity	NPD7473	Discontinued
0.6608	Remote Similarity	NPD2801	Approved
0.6605	Remote Similarity	NPD2346	Discontinued
0.6584	Remote Similarity	NPD3748	Approved
0.6584	Remote Similarity	NPD1510	Phase 2
0.6583	Remote Similarity	NPD8404	Phase 2
0.6581	Remote Similarity	NPD2798	Approved
0.6575	Remote Similarity	NPD7808	Phase 3
0.6573	Remote Similarity	NPD2163	Approved
0.657	Remote Similarity	NPD5353	Approved
0.6566	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6558	Remote Similarity	NPD1876	Approved
0.6556	Remote Similarity	NPD5953	Discontinued
0.6554	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6552	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6545	Remote Similarity	NPD6190	Approved
0.6543	Remote Similarity	NPD2935	Discontinued
0.6541	Remote Similarity	NPD4307	Phase 2
0.6541	Remote Similarity	NPD1240	Approved
0.6538	Remote Similarity	NPD8312	Approved
0.6538	Remote Similarity	NPD8313	Approved
0.6536	Remote Similarity	NPD3972	Approved
0.6534	Remote Similarity	NPD6232	Discontinued
0.6534	Remote Similarity	NPD3787	Discontinued
0.6533	Remote Similarity	NPD9545	Approved
0.6531	Remote Similarity	NPD1241	Discontinued
0.6527	Remote Similarity	NPD3146	Approved
0.6527	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD8285	Discontinued
0.6524	Remote Similarity	NPD2654	Approved
0.6519	Remote Similarity	NPD7685	Pre-registration
0.6519	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6516	Remote Similarity	NPD1203	Approved
0.6516	Remote Similarity	NPD3267	Approved
0.6516	Remote Similarity	NPD3266	Approved
0.6512	Remote Similarity	NPD7972	Discontinued
0.65	Remote Similarity	NPD230	Phase 1
0.65	Remote Similarity	NPD7074	Phase 3
0.6497	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD6385	Approved
0.6491	Remote Similarity	NPD6386	Approved
0.6488	Remote Similarity	NPD1512	Approved
0.6488	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6486	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6478	Remote Similarity	NPD4062	Phase 3
0.6461	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.646	Remote Similarity	NPD1607	Approved
0.6444	Remote Similarity	NPD7054	Approved
0.6441	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6437	Remote Similarity	NPD4966	Approved
0.6437	Remote Similarity	NPD4967	Phase 2
0.6437	Remote Similarity	NPD7768	Phase 2
0.6437	Remote Similarity	NPD4965	Approved
0.6432	Remote Similarity	NPD8150	Discontinued
0.6429	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.642	Remote Similarity	NPD7097	Phase 1
0.6415	Remote Similarity	NPD3268	Approved
0.6415	Remote Similarity	NPD411	Approved
0.6415	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6415	Remote Similarity	NPD3764	Approved
0.6414	Remote Similarity	NPD2182	Approved
0.6412	Remote Similarity	NPD957	Approved
0.6409	Remote Similarity	NPD7472	Approved
0.6392	Remote Similarity	NPD7435	Discontinued
0.6391	Remote Similarity	NPD5049	Phase 3
0.6389	Remote Similarity	NPD7799	Discontinued
0.6386	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD3750	Approved
0.6384	Remote Similarity	NPD6959	Discontinued
0.6382	Remote Similarity	NPD5585	Approved
0.638	Remote Similarity	NPD4308	Phase 3
0.6379	Remote Similarity	NPD2296	Approved
0.6369	Remote Similarity	NPD1511	Approved
0.6369	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD6234	Discontinued
0.6364	Remote Similarity	NPD5958	Discontinued
0.6364	Remote Similarity	NPD2897	Discontinued
0.6358	Remote Similarity	NPD6653	Approved
0.6358	Remote Similarity	NPD6651	Approved
0.6354	Remote Similarity	NPD7286	Phase 2
0.6354	Remote Similarity	NPD5844	Phase 1
0.6345	Remote Similarity	NPD1358	Approved
0.6341	Remote Similarity	NPD2438	Suspended
0.6335	Remote Similarity	NPD3142	Approved
0.6335	Remote Similarity	NPD3140	Approved
0.6335	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6331	Remote Similarity	NPD4662	Approved
0.6331	Remote Similarity	NPD4661	Approved
0.6329	Remote Similarity	NPD9494	Approved
0.6321	Remote Similarity	NPD4107	Approved
0.6313	Remote Similarity	NPD5242	Approved
0.631	Remote Similarity	NPD6652	Clinical (unspecified phase)
0.6306	Remote Similarity	NPD2797	Approved
0.6303	Remote Similarity	NPD5763	Approved
0.6303	Remote Similarity	NPD5762	Approved

Structure

NPC475864 OpenBabel07101718242D 37 40 0 0 1 0 0 0 0 0999 V2000 -1.8847 -2.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 -2.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 1.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 2.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 0.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -1.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 2.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -0.7980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7623 0.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 1.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3143 -0.5546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8861 1.4165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5827 0.7773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9321 -0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 1.6599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9645 -0.1160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0796 0.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 -1.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 2.7907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 2.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -1.4921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 -1.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 2.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3607 0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 0.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 2.5882 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 12 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 27 2 0 0 0 0 13 28 2 0 0 0 0 13 32 1 0 0 0 0 14 29 2 0 0 0 0 14 33 1 0 0 0 0 15 30 2 0 0 0 0 15 36 1 0 0 0 0 16 12 1 1 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 10 1 1 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 26 1 6 0 0 0 21 32 1 0 0 0 0 22 25 1 6 0 0 0 22 33 1 0 0 0 0 23 26 1 1 0 0 0 23 37 1 0 0 0 0 24 31 2 0 0 0 0 24 35 1 0 0 0 0 25 6 1 6 0 0 0 25 36 1 0 0 0 0 26 24 1 6 0 0 0 26 37 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099478
ChEMBL	CHEMBL517617
ZINC

Physicochemical Properties

Molecular Weight:	518.18
ALogP:	0.2542
MLogP:	3.11
XLogP:	2.386
# Rotatable Bonds:	13
Polar Surface Area:	147.94
# H-Bond Aceptor:	10
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	37

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