NPASS Natural Product

Natural Product: NPC474178

Natural Product ID:	NPC474178
Common Name:	2-[1-Hydroxy-2-(4-Hydroxyphenyl)Ethyl]-6-(4-Hydroxy-3-Methoxyphenyl)Oxan-4-Ol
IUPAC Name:	2-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-6-(4-hydroxy-3-methoxyphenyl)oxan-4-ol
Synonyms:
Molecular Formula:	C20H24O6
Standard InCHIKey:	UKFYIKOSRJMAAB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H24O6/c1-25-19-9-13(4-7-16(19)23)18-10-15(22)11-20(26-18)17(24)8-12-2-5-14(21)6-3-12/h2-7,9,15,17-18,20-24H,8,10-11H2,1H3
Canonical SMILES:	COc1cc(ccc1O)C1CC(O)CC(O1)C(Cc1ccc(cc1)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
NPO26892	Juglans mandshurica	Species	Juglandaceae	Eukaryota	roots			PMID[12444709]

Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	IC50	>	50	ug/ml	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	50	ug/ml	20805391

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 NPC474178 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	244
0.1-0.2	1015
0.2-0.3	2214
0.3-0.4	5977
0.4-0.5	7485
0.5-0.6	2473
0.6-0.7	5257
0.7-0.8	4514
0.8-0.85	961
0.85-0.9	503
0.9-0.95	214
0.95-1	32

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC252307
1.0	High Similarity	NPC245826
0.9756	High Similarity	NPC5851
0.9756	High Similarity	NPC86030
0.968	High Similarity	NPC253105
0.968	High Similarity	NPC201587
0.9675	High Similarity	NPC72529
0.9593	High Similarity	NPC165045
0.9593	High Similarity	NPC183181
0.9593	High Similarity	NPC163332
0.9593	High Similarity	NPC319625
0.9593	High Similarity	NPC41706
0.9593	High Similarity	NPC147821
0.9593	High Similarity	NPC111247
0.9593	High Similarity	NPC118787
0.9593	High Similarity	NPC292056
0.9593	High Similarity	NPC118533
0.9587	High Similarity	NPC471693
0.952	High Similarity	NPC241522
0.952	High Similarity	NPC187998
0.952	High Similarity	NPC257582
0.952	High Similarity	NPC153739
0.952	High Similarity	NPC242807
0.952	High Similarity	NPC42300
0.952	High Similarity	NPC145305
0.952	High Similarity	NPC174495
0.952	High Similarity	NPC64201
0.952	High Similarity	NPC77040
0.952	High Similarity	NPC92164
0.9512	High Similarity	NPC58607
0.9512	High Similarity	NPC178284
0.9512	High Similarity	NPC191037
0.9444	High Similarity	NPC277804
0.944	High Similarity	NPC170844
0.944	High Similarity	NPC475875
0.944	High Similarity	NPC476968
0.9435	High Similarity	NPC5428
0.9431	High Similarity	NPC148627
0.9431	High Similarity	NPC194519
0.9421	High Similarity	NPC312675
0.9421	High Similarity	NPC262156
0.9421	High Similarity	NPC470212
0.9421	High Similarity	NPC343720
0.9421	High Similarity	NPC184651
0.9421	High Similarity	NPC470804
0.9421	High Similarity	NPC113865
0.9421	High Similarity	NPC473853
0.9421	High Similarity	NPC324571
0.9421	High Similarity	NPC54872
0.938	High Similarity	NPC199459
0.938	High Similarity	NPC306441
0.938	High Similarity	NPC16435
0.938	High Similarity	NPC52277
0.938	High Similarity	NPC177035
0.9375	High Similarity	NPC478085
0.9375	High Similarity	NPC170694
0.936	High Similarity	NPC206615
0.936	High Similarity	NPC45774
0.936	High Similarity	NPC128208
0.936	High Similarity	NPC11258
0.936	High Similarity	NPC470213
0.936	High Similarity	NPC98631
0.936	High Similarity	NPC282703
0.936	High Similarity	NPC184733
0.936	High Similarity	NPC186843
0.936	High Similarity	NPC21867
0.936	High Similarity	NPC129570
0.936	High Similarity	NPC470084
0.935	High Similarity	NPC114901
0.935	High Similarity	NPC293701
0.935	High Similarity	NPC94276
0.935	High Similarity	NPC48990
0.935	High Similarity	NPC109822
0.9339	High Similarity	NPC207613
0.9302	High Similarity	NPC94750
0.9302	High Similarity	NPC112939
0.9302	High Similarity	NPC61946
0.9302	High Similarity	NPC47398
0.9302	High Similarity	NPC470356
0.9302	High Similarity	NPC112246
0.9302	High Similarity	NPC474206
0.9302	High Similarity	NPC260898
0.9302	High Similarity	NPC121812
0.9302	High Similarity	NPC234333
0.9291	High Similarity	NPC27843
0.9291	High Similarity	NPC228346
0.9291	High Similarity	NPC115207
0.9291	High Similarity	NPC472597
0.9291	High Similarity	NPC158079
0.9291	High Similarity	NPC470096
0.9291	High Similarity	NPC470095
0.9291	High Similarity	NPC40432
0.9291	High Similarity	NPC474017
0.9291	High Similarity	NPC7171
0.9291	High Similarity	NPC161557
0.9268	High Similarity	NPC280704
0.9262	High Similarity	NPC476343
0.9256	High Similarity	NPC148615
0.9256	High Similarity	NPC35071
0.9256	High Similarity	NPC177475
0.9231	High Similarity	NPC269091
0.9231	High Similarity	NPC227503
0.9231	High Similarity	NPC302701
0.9231	High Similarity	NPC474639
0.9231	High Similarity	NPC230734
0.9225	High Similarity	NPC287745
0.9219	High Similarity	NPC207400
0.9219	High Similarity	NPC470752
0.9219	High Similarity	NPC181049
0.9219	High Similarity	NPC160991
0.9219	High Similarity	NPC4940
0.9219	High Similarity	NPC35932
0.9219	High Similarity	NPC184447
0.9219	High Similarity	NPC7903
0.9219	High Similarity	NPC16208
0.9213	High Similarity	NPC143483
0.9213	High Similarity	NPC472338
0.92	High Similarity	NPC206882
0.9187	High Similarity	NPC209567
0.9187	High Similarity	NPC71090
0.9187	High Similarity	NPC85488
0.9174	High Similarity	NPC311595
0.9174	High Similarity	NPC320987
0.9174	High Similarity	NPC135961
0.9174	High Similarity	NPC181969
0.9174	High Similarity	NPC24474
0.916	High Similarity	NPC176051
0.916	High Similarity	NPC103976
0.916	High Similarity	NPC211549
0.916	High Similarity	NPC470413
0.916	High Similarity	NPC126206
0.916	High Similarity	NPC107551
0.916	High Similarity	NPC102904
0.916	High Similarity	NPC138738
0.916	High Similarity	NPC326797
0.916	High Similarity	NPC474282
0.9154	High Similarity	NPC214729
0.9154	High Similarity	NPC164787
0.9154	High Similarity	NPC151224
0.9147	High Similarity	NPC158331
0.9147	High Similarity	NPC263064
0.9147	High Similarity	NPC475840
0.9147	High Similarity	NPC11060
0.9141	High Similarity	NPC248307
0.9141	High Similarity	NPC65942
0.9141	High Similarity	NPC309787
0.9134	High Similarity	NPC202582
0.9134	High Similarity	NPC470258
0.9134	High Similarity	NPC212015
0.9134	High Similarity	NPC3439
0.9134	High Similarity	NPC285339
0.9134	High Similarity	NPC226788
0.9134	High Similarity	NPC210623
0.9134	High Similarity	NPC222004
0.9134	High Similarity	NPC218856
0.9134	High Similarity	NPC190629
0.9134	High Similarity	NPC273295
0.912	High Similarity	NPC203133
0.912	High Similarity	NPC233410
0.912	High Similarity	NPC208950
0.912	High Similarity	NPC193544
0.912	High Similarity	NPC298757
0.912	High Similarity	NPC116907
0.912	High Similarity	NPC117214
0.912	High Similarity	NPC472093
0.912	High Similarity	NPC251855
0.912	High Similarity	NPC475169
0.912	High Similarity	NPC17943
0.912	High Similarity	NPC221077
0.912	High Similarity	NPC57490
0.9106	High Similarity	NPC290451
0.9106	High Similarity	NPC127389
0.9098	High Similarity	NPC472711
0.9098	High Similarity	NPC471389
0.9091	High Similarity	NPC470626
0.9091	High Similarity	NPC474214
0.9091	High Similarity	NPC255675
0.9091	High Similarity	NPC22517
0.9084	High Similarity	NPC471665
0.9084	High Similarity	NPC177160
0.9084	High Similarity	NPC156502
0.9084	High Similarity	NPC472336
0.9084	High Similarity	NPC471664
0.9084	High Similarity	NPC54743
0.9084	High Similarity	NPC77861
0.9084	High Similarity	NPC263367
0.9084	High Similarity	NPC29799
0.9084	High Similarity	NPC470802
0.9084	High Similarity	NPC477939
0.9084	High Similarity	NPC162659
0.9084	High Similarity	NPC270456
0.9084	High Similarity	NPC10737
0.9084	High Similarity	NPC472334
0.9084	High Similarity	NPC248727
0.9084	High Similarity	NPC265433
0.9084	High Similarity	NPC209985
0.9077	High Similarity	NPC35731
0.9077	High Similarity	NPC67247
0.9077	High Similarity	NPC471942
0.9077	High Similarity	NPC135127

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474178 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	245
0.1-0.2	826
0.2-0.3	1406
0.3-0.4	2603
0.4-0.5	1989
0.5-0.6	1043
0.6-0.7	779
0.7-0.8	250
0.8-0.85	14
0.85-0.9	3
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.944	High Similarity	NPD3027	Phase 3
0.907	High Similarity	NPD1612	Clinical (unspecified phase)
0.907	High Similarity	NPD1613	Approved
0.876	High Similarity	NPD1529	Clinical (unspecified phase)
0.8682	High Similarity	NPD1530	Clinical (unspecified phase)
0.8512	High Similarity	NPD228	Approved
0.8374	Intermediate Similarity	NPD5283	Phase 1
0.8261	Intermediate Similarity	NPD7266	Discontinued
0.8258	Intermediate Similarity	NPD2861	Phase 2
0.8231	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.8222	Intermediate Similarity	NPD3620	Phase 2
0.8095	Intermediate Similarity	NPD1934	Approved
0.806	Intermediate Similarity	NPD4908	Phase 1
0.8049	Intermediate Similarity	NPD3021	Approved
0.8049	Intermediate Similarity	NPD3022	Approved
0.8043	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD4536	Approved
0.8043	Intermediate Similarity	NPD4538	Approved
0.8014	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7967	Intermediate Similarity	NPD2684	Approved
0.7956	Intermediate Similarity	NPD1558	Phase 1
0.7955	Intermediate Similarity	NPD2983	Phase 2
0.7955	Intermediate Similarity	NPD2982	Phase 2
0.7941	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD3705	Approved
0.7939	Intermediate Similarity	NPD1610	Phase 2
0.7919	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD3060	Approved
0.7887	Intermediate Similarity	NPD6674	Discontinued
0.7879	Intermediate Similarity	NPD2981	Phase 2
0.7872	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD7843	Approved
0.7857	Intermediate Similarity	NPD5588	Approved
0.7857	Intermediate Similarity	NPD5960	Phase 3
0.7852	Intermediate Similarity	NPD3018	Phase 2
0.7846	Intermediate Similarity	NPD1357	Approved
0.7823	Intermediate Similarity	NPD1653	Approved
0.7812	Intermediate Similarity	NPD7157	Approved
0.7806	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7806	Intermediate Similarity	NPD6166	Phase 2
0.7803	Intermediate Similarity	NPD1091	Approved
0.7769	Intermediate Similarity	NPD1548	Phase 1
0.7762	Intermediate Similarity	NPD4236	Phase 3
0.7762	Intermediate Similarity	NPD4237	Approved
0.7762	Intermediate Similarity	NPD5177	Phase 3
0.7724	Intermediate Similarity	NPD5058	Phase 3
0.7712	Intermediate Similarity	NPD6234	Discontinued
0.7698	Intermediate Similarity	NPD4060	Phase 1
0.7697	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5536	Phase 2
0.7682	Intermediate Similarity	NPD2801	Approved
0.7674	Intermediate Similarity	NPD6671	Approved
0.7671	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD6190	Approved
0.7652	Intermediate Similarity	NPD6516	Phase 2
0.7652	Intermediate Similarity	NPD5846	Approved
0.7647	Intermediate Similarity	NPD6584	Phase 3
0.763	Intermediate Similarity	NPD8651	Approved
0.7616	Intermediate Similarity	NPD37	Approved
0.761	Intermediate Similarity	NPD7074	Phase 3
0.7609	Intermediate Similarity	NPD4625	Phase 3
0.76	Intermediate Similarity	NPD290	Approved
0.7595	Intermediate Similarity	NPD7228	Approved
0.7582	Intermediate Similarity	NPD4967	Phase 2
0.7582	Intermediate Similarity	NPD4965	Approved
0.7582	Intermediate Similarity	NPD4966	Approved
0.7566	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD2978	Approved
0.7566	Intermediate Similarity	NPD2977	Approved
0.7556	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD4749	Approved
0.7554	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD7054	Approved
0.7534	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.752	Intermediate Similarity	NPD968	Approved
0.7518	Intermediate Similarity	NPD5735	Approved
0.7517	Intermediate Similarity	NPD4162	Approved
0.75	Intermediate Similarity	NPD2674	Phase 3
0.75	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD6233	Phase 2
0.75	Intermediate Similarity	NPD4123	Phase 3
0.7484	Intermediate Similarity	NPD3818	Discontinued
0.7483	Intermediate Similarity	NPD4380	Phase 2
0.7482	Intermediate Similarity	NPD7095	Approved
0.748	Intermediate Similarity	NPD291	Approved
0.7468	Intermediate Similarity	NPD3882	Suspended
0.7466	Intermediate Similarity	NPD4535	Phase 3
0.7466	Intermediate Similarity	NPD6331	Phase 2
0.7466	Intermediate Similarity	NPD4628	Phase 3
0.7447	Intermediate Similarity	NPD2238	Phase 2
0.7445	Intermediate Similarity	NPD3094	Phase 2
0.7432	Intermediate Similarity	NPD1511	Approved
0.7429	Intermediate Similarity	NPD6798	Discontinued
0.7426	Intermediate Similarity	NPD6583	Phase 3
0.7426	Intermediate Similarity	NPD6582	Phase 2
0.7417	Intermediate Similarity	NPD4005	Discontinued
0.7415	Intermediate Similarity	NPD5241	Discontinued
0.7415	Intermediate Similarity	NPD2677	Approved
0.741	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD5126	Approved
0.7388	Intermediate Similarity	NPD5125	Phase 3
0.7383	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1375	Discontinued
0.7368	Intermediate Similarity	NPD4678	Approved
0.7368	Intermediate Similarity	NPD4675	Approved
0.7361	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD2859	Approved
0.7355	Intermediate Similarity	NPD2860	Approved
0.7353	Intermediate Similarity	NPD2231	Phase 2
0.7353	Intermediate Similarity	NPD2235	Phase 2
0.7351	Intermediate Similarity	NPD3687	Approved
0.7351	Intermediate Similarity	NPD3686	Approved
0.7347	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD4110	Phase 3
0.7346	Intermediate Similarity	NPD6797	Phase 2
0.7344	Intermediate Similarity	NPD5451	Approved
0.7338	Intermediate Similarity	NPD5772	Approved
0.7338	Intermediate Similarity	NPD9494	Approved
0.7338	Intermediate Similarity	NPD5773	Approved
0.7333	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1512	Approved
0.7329	Intermediate Similarity	NPD5844	Phase 1
0.7324	Intermediate Similarity	NPD3062	Approved
0.7324	Intermediate Similarity	NPD3061	Approved
0.7324	Intermediate Similarity	NPD3059	Approved
0.7324	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD3020	Approved
0.7315	Intermediate Similarity	NPD1774	Approved
0.7308	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD5535	Approved
0.7305	Intermediate Similarity	NPD5109	Approved
0.7305	Intermediate Similarity	NPD5111	Phase 2
0.7305	Intermediate Similarity	NPD5718	Phase 2
0.7305	Intermediate Similarity	NPD3144	Approved
0.7305	Intermediate Similarity	NPD3145	Approved
0.7305	Intermediate Similarity	NPD5110	Phase 2
0.7301	Intermediate Similarity	NPD7685	Pre-registration
0.7301	Intermediate Similarity	NPD7251	Discontinued
0.729	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3817	Phase 2
0.7279	Intermediate Similarity	NPD3092	Approved
0.7279	Intermediate Similarity	NPD1652	Phase 2
0.7278	Intermediate Similarity	NPD7199	Phase 2
0.7273	Intermediate Similarity	NPD9296	Approved
0.7273	Intermediate Similarity	NPD2933	Approved
0.7273	Intermediate Similarity	NPD4340	Discontinued
0.7273	Intermediate Similarity	NPD3657	Discovery
0.7273	Intermediate Similarity	NPD6355	Discontinued
0.7273	Intermediate Similarity	NPD2934	Approved
0.7266	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD3540	Phase 1
0.726	Intermediate Similarity	NPD5762	Approved
0.726	Intermediate Similarity	NPD5763	Approved
0.7259	Intermediate Similarity	NPD9384	Approved
0.7259	Intermediate Similarity	NPD9381	Approved
0.7256	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD7808	Phase 3
0.7254	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD2489	Approved
0.725	Intermediate Similarity	NPD27	Approved
0.7241	Intermediate Similarity	NPD7033	Discontinued
0.7239	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5314	Approved
0.7222	Intermediate Similarity	NPD6653	Approved
0.7219	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7526	Approved
0.7219	Intermediate Similarity	NPD52	Approved
0.7211	Intermediate Similarity	NPD2424	Discontinued
0.7203	Intermediate Similarity	NPD4140	Approved
0.72	Intermediate Similarity	NPD7212	Phase 2
0.72	Intermediate Similarity	NPD4357	Discontinued
0.72	Intermediate Similarity	NPD7213	Phase 3
0.7197	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD2161	Phase 2
0.7192	Intermediate Similarity	NPD3539	Phase 1
0.719	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD2970	Approved
0.7188	Intermediate Similarity	NPD2969	Approved
0.7183	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD2560	Approved
0.7179	Intermediate Similarity	NPD2563	Approved
0.7174	Intermediate Similarity	NPD9622	Approved
0.7174	Intermediate Similarity	NPD5327	Phase 3
0.7172	Intermediate Similarity	NPD7097	Phase 1
0.7171	Intermediate Similarity	NPD2122	Discontinued
0.7161	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD230	Phase 1
0.7153	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD5124	Phase 1
0.7152	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7447	Phase 1
0.7143	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD7124	Phase 2

Structure

NPC474178 OpenBabel07101719512D 26 28 0 0 1 0 0 0 0 0999 V2000 4.3301 -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 -2.5981 2.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -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 0.8660 -1.5000 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 -2.5981 1.5000 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 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 3 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 -1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 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 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 4.3301 -0.5000 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 25 1 0 0 0 0 2 5 1 0 0 0 0 2 12 2 0 0 0 0 3 6 2 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44567145
ChEMBL	CHEMBL463247
ZINC

Physicochemical Properties

Molecular Weight:	360.16
ALogP:	-2.7623
MLogP:	3
XLogP:	1.794
# Rotatable Bonds:	10
Polar Surface Area:	99.38
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	26

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