NPASS Natural Product

Natural Product: NPC310854

Natural Product ID:	NPC310854
Common Name:	(1S,2S)-2-(4-Hydroxy-2,6-Dimethoxyphenoxy)-1-(4-Hydroxy-3-Methoxyphenyl)Propane-1,3-Diol
IUPAC Name:	(1S,2S)-2-(4-hydroxy-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Synonyms:
Molecular Formula:	C18H22O8
Standard InCHIKey:	LFLJRVPKZONUDD-IRXDYDNUSA-N
Standard InCHI:	InChI=1S/C18H22O8/c1-23-13-6-10(4-5-12(13)21)17(22)16(9-19)26-18-14(24-2)7-11(20)8-15(18)25-3/h4-8,16-17,19-22H,9H2,1-3H3/t16-,17-/m0/s1
Canonical SMILES:	OC[C@@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1c(OC)cc(cc1OC)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
NPO19192	Sinocalamus affinis	Species	NA	NA	skin-removed stems	Pingle Town, Sichuang Province, China	2008-AUG	PMID[21469695]
NPO19192	Sinocalamus affinis	Species	NA	NA	Stems			PMID[21469695]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	<	30	%	21469695

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 NPC310854 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	280
0.1-0.2	1115
0.2-0.3	2846
0.3-0.4	7652
0.4-0.5	5621
0.5-0.6	2604
0.6-0.7	4391
0.7-0.8	4577
0.8-0.85	1040
0.85-0.9	503
0.9-0.95	231
0.95-1	29

Similarity Score	Similarity Level	Natural Product ID
0.9843	High Similarity	NPC7903
0.9843	High Similarity	NPC16208
0.9843	High Similarity	NPC184447
0.9843	High Similarity	NPC35932
0.9843	High Similarity	NPC160991
0.9767	High Similarity	NPC472337
0.9764	High Similarity	NPC472597
0.9692	High Similarity	NPC472336
0.9692	High Similarity	NPC472334
0.969	High Similarity	NPC170694
0.9685	High Similarity	NPC472338
0.9609	High Similarity	NPC469613
0.9609	High Similarity	NPC470096
0.9609	High Similarity	NPC30043
0.9609	High Similarity	NPC469625
0.9609	High Similarity	NPC470095
0.9606	High Similarity	NPC210623
0.9606	High Similarity	NPC222004
0.9606	High Similarity	NPC470258
0.9606	High Similarity	NPC285339
0.9606	High Similarity	NPC273295
0.9606	High Similarity	NPC226788
0.9606	High Similarity	NPC190629
0.9606	High Similarity	NPC3439
0.9606	High Similarity	NPC218856
0.9606	High Similarity	NPC202582
0.9535	High Similarity	NPC470752
0.9531	High Similarity	NPC469612
0.9531	High Similarity	NPC469614
0.947	High Similarity	NPC103976
0.947	High Similarity	NPC326797
0.947	High Similarity	NPC102904
0.947	High Similarity	NPC474282
0.947	High Similarity	NPC107551
0.947	High Similarity	NPC176051
0.9462	High Similarity	NPC475840
0.9457	High Similarity	NPC309787
0.9453	High Similarity	NPC476968
0.9453	High Similarity	NPC170844
0.9449	High Similarity	NPC111247
0.9449	High Similarity	NPC118787
0.9449	High Similarity	NPC292056
0.9449	High Similarity	NPC183181
0.9449	High Similarity	NPC210355
0.9449	High Similarity	NPC319625
0.9449	High Similarity	NPC147821
0.9449	High Similarity	NPC474119
0.9449	High Similarity	NPC41706
0.9449	High Similarity	NPC163332
0.9403	High Similarity	NPC471389
0.9403	High Similarity	NPC311530
0.9398	High Similarity	NPC22517
0.9394	High Similarity	NPC306441
0.9394	High Similarity	NPC16435
0.9385	High Similarity	NPC253105
0.9385	High Similarity	NPC201587
0.938	High Similarity	NPC214860
0.9375	High Similarity	NPC470213
0.9375	High Similarity	NPC206615
0.9375	High Similarity	NPC186843
0.9375	High Similarity	NPC98631
0.937	High Similarity	NPC58607
0.937	High Similarity	NPC191037
0.937	High Similarity	NPC178284
0.9328	High Similarity	NPC254759
0.9328	High Similarity	NPC160283
0.9328	High Similarity	NPC291101
0.9328	High Similarity	NPC267291
0.9328	High Similarity	NPC266197
0.9323	High Similarity	NPC276490
0.9318	High Similarity	NPC94750
0.9318	High Similarity	NPC234333
0.9318	High Similarity	NPC121812
0.9318	High Similarity	NPC134968
0.9318	High Similarity	NPC112246
0.9318	High Similarity	NPC61946
0.9318	High Similarity	NPC112939
0.9318	High Similarity	NPC47398
0.9318	High Similarity	NPC470356
0.9318	High Similarity	NPC260898
0.9318	High Similarity	NPC474206
0.9313	High Similarity	NPC168059
0.9313	High Similarity	NPC229442
0.9308	High Similarity	NPC474017
0.9302	High Similarity	NPC45824
0.9302	High Similarity	NPC5851
0.9302	High Similarity	NPC58164
0.9302	High Similarity	NPC86030
0.9302	High Similarity	NPC10225
0.9291	High Similarity	NPC194519
0.9265	High Similarity	NPC477616
0.9254	High Similarity	NPC319647
0.9254	High Similarity	NPC292882
0.9254	High Similarity	NPC471388
0.9254	High Similarity	NPC245207
0.9254	High Similarity	NPC127218
0.9254	High Similarity	NPC25966
0.9248	High Similarity	NPC269091
0.9248	High Similarity	NPC227503
0.9248	High Similarity	NPC302701
0.9248	High Similarity	NPC471719
0.9248	High Similarity	NPC230734
0.9248	High Similarity	NPC474639
0.9242	High Similarity	NPC244983
0.9242	High Similarity	NPC326095
0.9242	High Similarity	NPC106215
0.9242	High Similarity	NPC287745
0.9231	High Similarity	NPC234488
0.9231	High Similarity	NPC299221
0.9231	High Similarity	NPC311680
0.9231	High Similarity	NPC51840
0.9225	High Similarity	NPC72529
0.9213	High Similarity	NPC293701
0.9213	High Similarity	NPC48990
0.9213	High Similarity	NPC109822
0.9213	High Similarity	NPC114901
0.9213	High Similarity	NPC122792
0.9213	High Similarity	NPC94276
0.9213	High Similarity	NPC228972
0.9191	High Similarity	NPC107161
0.9191	High Similarity	NPC193722
0.9191	High Similarity	NPC189115
0.9191	High Similarity	NPC469559
0.9191	High Similarity	NPC278469
0.9179	High Similarity	NPC211549
0.9179	High Similarity	NPC474390
0.9173	High Similarity	NPC164787
0.9173	High Similarity	NPC151224
0.9173	High Similarity	NPC195022
0.9167	High Similarity	NPC158331
0.9167	High Similarity	NPC11060
0.9167	High Similarity	NPC263064
0.9154	High Similarity	NPC212015
0.9147	High Similarity	NPC470699
0.9147	High Similarity	NPC216836
0.9141	High Similarity	NPC221077
0.9141	High Similarity	NPC193544
0.9141	High Similarity	NPC203133
0.9141	High Similarity	NPC17943
0.9141	High Similarity	NPC208950
0.9141	High Similarity	NPC475169
0.9141	High Similarity	NPC233410
0.9141	High Similarity	NPC116907
0.9141	High Similarity	NPC251855
0.9141	High Similarity	NPC117214
0.9141	High Similarity	NPC298757
0.9141	High Similarity	NPC472093
0.9141	High Similarity	NPC57490
0.9137	High Similarity	NPC227902
0.9134	High Similarity	NPC165375
0.9134	High Similarity	NPC220598
0.9124	High Similarity	NPC252169
0.9118	High Similarity	NPC247291
0.9118	High Similarity	NPC224876
0.9118	High Similarity	NPC87725
0.9118	High Similarity	NPC83375
0.9118	High Similarity	NPC263261
0.9118	High Similarity	NPC469661
0.9111	High Similarity	NPC212770
0.9111	High Similarity	NPC98777
0.9104	High Similarity	NPC172818
0.9104	High Similarity	NPC173660
0.9104	High Similarity	NPC248727
0.9104	High Similarity	NPC265433
0.9104	High Similarity	NPC470802
0.9104	High Similarity	NPC270456
0.9104	High Similarity	NPC25695
0.9104	High Similarity	NPC476698
0.9104	High Similarity	NPC162659
0.9098	High Similarity	NPC317380
0.9098	High Similarity	NPC309744
0.9091	High Similarity	NPC202762
0.9091	High Similarity	NPC78770
0.9091	High Similarity	NPC204215
0.9091	High Similarity	NPC126029
0.9091	High Similarity	NPC127624
0.9091	High Similarity	NPC86655
0.9091	High Similarity	NPC175067
0.9091	High Similarity	NPC261619
0.9091	High Similarity	NPC61477
0.9091	High Similarity	NPC185604
0.9091	High Similarity	NPC219876
0.9091	High Similarity	NPC15658
0.9091	High Similarity	NPC6451
0.9084	High Similarity	NPC220935
0.9084	High Similarity	NPC91291
0.9077	High Similarity	NPC252307
0.9077	High Similarity	NPC245826
0.9077	High Similarity	NPC266691
0.9077	High Similarity	NPC474178
0.9071	High Similarity	NPC175976
0.907	High Similarity	NPC223136
0.907	High Similarity	NPC181361
0.907	High Similarity	NPC28730
0.907	High Similarity	NPC18924
0.907	High Similarity	NPC78974
0.907	High Similarity	NPC214406
0.907	High Similarity	NPC103823
0.907	High Similarity	NPC44748
0.9058	High Similarity	NPC45257

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC310854 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	270
0.1-0.2	864
0.2-0.3	1768
0.3-0.4	2699
0.4-0.5	1710
0.5-0.6	968
0.6-0.7	679
0.7-0.8	187
0.8-0.85	11
0.85-0.9	2
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9453	High Similarity	NPD3027	Phase 3
0.9091	High Similarity	NPD1613	Approved
0.9091	High Similarity	NPD1612	Clinical (unspecified phase)
0.8788	High Similarity	NPD1529	Clinical (unspecified phase)
0.8712	High Similarity	NPD1530	Clinical (unspecified phase)
0.8356	Intermediate Similarity	NPD1653	Approved
0.8271	Intermediate Similarity	NPD2983	Phase 2
0.8271	Intermediate Similarity	NPD2982	Phase 2
0.82	Intermediate Similarity	NPD2801	Approved
0.8195	Intermediate Similarity	NPD2981	Phase 2
0.8162	Intermediate Similarity	NPD3018	Phase 2
0.8133	Intermediate Similarity	NPD1934	Approved
0.811	Intermediate Similarity	NPD228	Approved
0.8102	Intermediate Similarity	NPD4908	Phase 1
0.8092	Intermediate Similarity	NPD1548	Phase 1
0.8029	Intermediate Similarity	NPD2861	Phase 2
0.7986	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7985	Intermediate Similarity	NPD1610	Phase 2
0.7962	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD6166	Phase 2
0.7961	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7872	Intermediate Similarity	NPD1558	Phase 1
0.7868	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD3882	Suspended
0.7857	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7846	Intermediate Similarity	NPD5283	Phase 1
0.7812	Intermediate Similarity	NPD7054	Approved
0.7793	Intermediate Similarity	NPD7266	Discontinued
0.7769	Intermediate Similarity	NPD7843	Approved
0.7764	Intermediate Similarity	NPD7472	Approved
0.7764	Intermediate Similarity	NPD7074	Phase 3
0.7763	Intermediate Similarity	NPD4675	Approved
0.7763	Intermediate Similarity	NPD4678	Approved
0.7756	Intermediate Similarity	NPD6234	Discontinued
0.775	Intermediate Similarity	NPD3818	Discontinued
0.7734	Intermediate Similarity	NPD2684	Approved
0.773	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD7157	Approved
0.7721	Intermediate Similarity	NPD1091	Approved
0.7718	Intermediate Similarity	NPD1511	Approved
0.7717	Intermediate Similarity	NPD968	Approved
0.7677	Intermediate Similarity	NPD3817	Phase 2
0.7677	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7662	Intermediate Similarity	NPD37	Approved
0.766	Intermediate Similarity	NPD4625	Phase 3
0.7628	Intermediate Similarity	NPD4967	Phase 2
0.7628	Intermediate Similarity	NPD4965	Approved
0.7628	Intermediate Similarity	NPD4966	Approved
0.7622	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD3620	Phase 2
0.7616	Intermediate Similarity	NPD1512	Approved
0.7609	Intermediate Similarity	NPD4749	Approved
0.7607	Intermediate Similarity	NPD6797	Phase 2
0.7606	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7594	Intermediate Similarity	NPD6671	Approved
0.7593	Intermediate Similarity	NPD5844	Phase 1
0.7591	Intermediate Similarity	NPD3705	Approved
0.7586	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4536	Approved
0.7586	Intermediate Similarity	NPD4538	Approved
0.7584	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD6190	Approved
0.7582	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD3060	Approved
0.7561	Intermediate Similarity	NPD7251	Discontinued
0.7552	Intermediate Similarity	NPD6233	Phase 2
0.7551	Intermediate Similarity	NPD3540	Phase 1
0.7547	Intermediate Similarity	NPD7199	Phase 2
0.7538	Intermediate Similarity	NPD3021	Approved
0.7538	Intermediate Similarity	NPD3022	Approved
0.7531	Intermediate Similarity	NPD7228	Approved
0.7519	Intermediate Similarity	NPD290	Approved
0.7515	Intermediate Similarity	NPD7808	Phase 3
0.75	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4060	Phase 1
0.75	Intermediate Similarity	NPD1357	Approved
0.7483	Intermediate Similarity	NPD3539	Phase 1
0.7468	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD422	Phase 1
0.7452	Intermediate Similarity	NPD5402	Approved
0.745	Intermediate Similarity	NPD4237	Approved
0.745	Intermediate Similarity	NPD1652	Phase 2
0.745	Intermediate Similarity	NPD4162	Approved
0.745	Intermediate Similarity	NPD4236	Phase 3
0.745	Intermediate Similarity	NPD6674	Discontinued
0.7434	Intermediate Similarity	NPD4123	Phase 3
0.7419	Intermediate Similarity	NPD4380	Phase 2
0.7415	Intermediate Similarity	NPD5588	Approved
0.7415	Intermediate Similarity	NPD5960	Phase 3
0.7402	Intermediate Similarity	NPD291	Approved
0.7394	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD5494	Approved
0.7368	Intermediate Similarity	NPD4357	Discontinued
0.7358	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD4005	Discontinued
0.7353	Intermediate Similarity	NPD5536	Phase 2
0.7351	Intermediate Similarity	NPD2677	Approved
0.7346	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD230	Phase 1
0.7324	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD6584	Phase 3
0.7323	Intermediate Similarity	NPD1242	Phase 1
0.7319	Intermediate Similarity	NPD5846	Approved
0.7319	Intermediate Similarity	NPD6516	Phase 2
0.7305	Intermediate Similarity	NPD8651	Approved
0.7303	Intermediate Similarity	NPD5058	Phase 3
0.729	Intermediate Similarity	NPD3687	Approved
0.729	Intermediate Similarity	NPD3686	Approved
0.7286	Intermediate Similarity	NPD2235	Phase 2
0.7286	Intermediate Similarity	NPD2231	Phase 2
0.7285	Intermediate Similarity	NPD4628	Phase 3
0.7278	Intermediate Similarity	NPD2978	Approved
0.7278	Intermediate Similarity	NPD2977	Approved
0.7278	Intermediate Similarity	NPD1465	Phase 2
0.7266	Intermediate Similarity	NPD3496	Discontinued
0.7255	Intermediate Similarity	NPD7212	Phase 2
0.7255	Intermediate Similarity	NPD7213	Phase 3
0.725	Intermediate Similarity	NPD7075	Discontinued
0.7237	Intermediate Similarity	NPD2219	Phase 1
0.7219	Intermediate Similarity	NPD5177	Phase 3
0.7211	Intermediate Similarity	NPD5124	Phase 1
0.7211	Intermediate Similarity	NPD5735	Approved
0.7211	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7447	Phase 1
0.7208	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7202	Intermediate Similarity	NPD7549	Discontinued
0.72	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD1375	Discontinued
0.72	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD2674	Phase 3
0.719	Intermediate Similarity	NPD7124	Phase 2
0.7178	Intermediate Similarity	NPD6232	Discontinued
0.7172	Intermediate Similarity	NPD7095	Approved
0.7171	Intermediate Similarity	NPD3892	Phase 2
0.7171	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6331	Phase 2
0.7171	Intermediate Similarity	NPD4110	Phase 3
0.717	Intermediate Similarity	NPD5772	Approved
0.717	Intermediate Similarity	NPD5773	Approved
0.7162	Intermediate Similarity	NPD6653	Approved
0.7161	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1549	Phase 2
0.7143	Intermediate Similarity	NPD1774	Approved
0.7143	Intermediate Similarity	NPD2238	Phase 2
0.7143	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6799	Approved
0.7143	Intermediate Similarity	NPD6559	Discontinued
0.7123	Intermediate Similarity	NPD6798	Discontinued
0.7115	Intermediate Similarity	NPD5403	Approved
0.7115	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD6582	Phase 2
0.7113	Intermediate Similarity	NPD6583	Phase 3
0.7107	Intermediate Similarity	NPD6801	Discontinued
0.7095	Intermediate Similarity	NPD4340	Discontinued
0.7095	Intermediate Similarity	NPD6355	Discontinued
0.7092	Intermediate Similarity	NPD1535	Discovery
0.7086	Intermediate Similarity	NPD5762	Approved
0.7086	Intermediate Similarity	NPD5763	Approved
0.7075	Intermediate Similarity	NPD4062	Phase 3
0.7073	Intermediate Similarity	NPD3787	Discontinued
0.7066	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6696	Suspended
0.7063	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4535	Phase 3
0.7055	Intermediate Similarity	NPD3179	Approved
0.7055	Intermediate Similarity	NPD3180	Approved
0.7051	Intermediate Similarity	NPD52	Approved
0.7051	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7526	Approved
0.7048	Intermediate Similarity	NPD7473	Discontinued
0.7047	Intermediate Similarity	NPD3052	Approved
0.7047	Intermediate Similarity	NPD3054	Approved
0.7042	Intermediate Similarity	NPD1481	Phase 2
0.7041	Intermediate Similarity	NPD7240	Approved
0.7039	Intermediate Similarity	NPD2424	Discontinued
0.7034	Intermediate Similarity	NPD9494	Approved
0.7027	Intermediate Similarity	NPD3061	Approved
0.7027	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD3062	Approved
0.7027	Intermediate Similarity	NPD3059	Approved
0.702	Intermediate Similarity	NPD2161	Phase 2
0.702	Intermediate Similarity	NPD6100	Approved
0.702	Intermediate Similarity	NPD6099	Approved
0.702	Intermediate Similarity	NPD2796	Approved
0.702	Intermediate Similarity	NPD2935	Discontinued
0.7019	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD2560	Approved
0.7019	Intermediate Similarity	NPD2563	Approved
0.7018	Intermediate Similarity	NPD8053	Approved
0.7018	Intermediate Similarity	NPD8054	Approved
0.7013	Intermediate Similarity	NPD5241	Discontinued
0.7007	Intermediate Similarity	NPD3145	Approved
0.7007	Intermediate Similarity	NPD3144	Approved

Structure

CID310854 OpenBabel06191716122D 26 27 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 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 0.8660 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 -3.4641 0.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 0 0 0 0 0 0 0 0 0 0 0.0000 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 1 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 9 1 6 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 22 1 1 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53356207
ChEMBL	CHEMBL1797767
ZINC

Physicochemical Properties

Molecular Weight:	366.13
ALogP:	-2.2399
MLogP:	2.56
XLogP:	0.025
# Rotatable Bonds:	15
Polar Surface Area:	117.84
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	26

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