NPASS Natural Product

Natural Product: NPC257589

Natural Product ID:	NPC257589
Common Name:	1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One
IUPAC Name:	1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one
Synonyms:
Molecular Formula:	C20H24O4
Standard InCHIKey:	QUMBVGAYXWDALH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3
Canonical SMILES:	COc1cc(CCC(=O)CCCCc2ccc(cc2)O)ccc1O
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
NPO22741	Curcuma kwangsiensis	Species	Zingiberaceae	Eukaryota				TCM_Taiwan*
NPO22741	Curcuma kwangsiensis	Species	Zingiberaceae	Eukaryota	Rhizomes			DOI[10.1021/np100392m]

Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	10620	nM	20879743
NPT804	Cell Line	HT-22	Mus musculus	Activity	=	37	%	25313922

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 NPC257589 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	193
0.1-0.2	1017
0.2-0.3	2128
0.3-0.4	5690
0.4-0.5	7746
0.5-0.6	2306
0.6-0.7	5534
0.7-0.8	5414
0.8-0.85	599
0.85-0.9	172
0.9-0.95	65
0.95-1	25

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC53305
0.9916	High Similarity	NPC92207
0.9916	High Similarity	NPC127937
0.9752	High Similarity	NPC226661
0.975	High Similarity	NPC303680
0.975	High Similarity	NPC84076
0.975	High Similarity	NPC90128
0.9672	High Similarity	NPC304622
0.9669	High Similarity	NPC123722
0.9669	High Similarity	NPC276466
0.9669	High Similarity	NPC151167
0.9669	High Similarity	NPC123228
0.9669	High Similarity	NPC5018
0.9664	High Similarity	NPC163083
0.9661	High Similarity	NPC201777
0.9593	High Similarity	NPC319282
0.9593	High Similarity	NPC123196
0.9593	High Similarity	NPC137427
0.9593	High Similarity	NPC311419
0.9593	High Similarity	NPC215941
0.9593	High Similarity	NPC65935
0.9593	High Similarity	NPC244246
0.9593	High Similarity	NPC275724
0.9587	High Similarity	NPC179777
0.9504	High Similarity	NPC3221
0.9407	High Similarity	NPC299406
0.935	High Similarity	NPC20404
0.935	High Similarity	NPC293641
0.935	High Similarity	NPC12022
0.935	High Similarity	NPC20287
0.9339	High Similarity	NPC257976
0.9339	High Similarity	NPC242372
0.9339	High Similarity	NPC4181
0.9339	High Similarity	NPC164778
0.9322	High Similarity	NPC470626
0.928	High Similarity	NPC172673
0.9274	High Similarity	NPC278308
0.9268	High Similarity	NPC276014
0.9262	High Similarity	NPC312404
0.9262	High Similarity	NPC273686
0.9256	High Similarity	NPC114298
0.925	High Similarity	NPC158949
0.9237	High Similarity	NPC293619
0.9219	High Similarity	NPC152209
0.92	High Similarity	NPC241354
0.9187	High Similarity	NPC280767
0.918	High Similarity	NPC18984
0.918	High Similarity	NPC229084
0.918	High Similarity	NPC106659
0.918	High Similarity	NPC160900
0.9174	High Similarity	NPC177291
0.9174	High Similarity	NPC194416
0.9167	High Similarity	NPC232316
0.9167	High Similarity	NPC165133
0.9167	High Similarity	NPC117780
0.9167	High Similarity	NPC56214
0.9167	High Similarity	NPC242885
0.9167	High Similarity	NPC227217
0.9167	High Similarity	NPC95614
0.9141	High Similarity	NPC4982
0.9141	High Similarity	NPC300776
0.9141	High Similarity	NPC5310
0.9141	High Similarity	NPC176814
0.9141	High Similarity	NPC68779
0.9134	High Similarity	NPC239302
0.9127	High Similarity	NPC66905
0.9091	High Similarity	NPC109083
0.9091	High Similarity	NPC224814
0.9091	High Similarity	NPC207613
0.9091	High Similarity	NPC14007
0.9091	High Similarity	NPC189844
0.9091	High Similarity	NPC269843
0.9091	High Similarity	NPC60962
0.9083	High Similarity	NPC281298
0.9083	High Similarity	NPC310338
0.907	High Similarity	NPC113295
0.9062	High Similarity	NPC327410
0.9024	High Similarity	NPC244876
0.9016	High Similarity	NPC54872
0.9016	High Similarity	NPC324571
0.9016	High Similarity	NPC262156
0.9016	High Similarity	NPC473853
0.9016	High Similarity	NPC113865
0.9016	High Similarity	NPC38996
0.9016	High Similarity	NPC343720
0.9016	High Similarity	NPC160380
0.9016	High Similarity	NPC312675
0.9016	High Similarity	NPC184651
0.9016	High Similarity	NPC470212
0.9	High Similarity	NPC90431
0.8976	High Similarity	NPC195292
0.8976	High Similarity	NPC142985
0.8943	High Similarity	NPC85488
0.8943	High Similarity	NPC286573
0.8939	High Similarity	NPC474784
0.8934	High Similarity	NPC98305
0.8906	High Similarity	NPC469480
0.8872	High Similarity	NPC19158
0.8871	High Similarity	NPC31344
0.8871	High Similarity	NPC317769
0.8871	High Similarity	NPC280704
0.8871	High Similarity	NPC471693
0.8864	High Similarity	NPC284409
0.8843	High Similarity	NPC205502
0.881	High Similarity	NPC120225
0.881	High Similarity	NPC213552
0.8806	High Similarity	NPC472332
0.8806	High Similarity	NPC472410
0.8806	High Similarity	NPC472335
0.8779	High Similarity	NPC252343
0.8779	High Similarity	NPC204592
0.877	High Similarity	NPC311595
0.877	High Similarity	NPC24474
0.876	High Similarity	NPC164386
0.876	High Similarity	NPC86947
0.876	High Similarity	NPC280001
0.8741	High Similarity	NPC229218
0.8741	High Similarity	NPC192597
0.8741	High Similarity	NPC141817
0.8741	High Similarity	NPC169214
0.8741	High Similarity	NPC176030
0.874	High Similarity	NPC281020
0.874	High Similarity	NPC16651
0.874	High Similarity	NPC32163
0.8731	High Similarity	NPC29599
0.8731	High Similarity	NPC282291
0.8731	High Similarity	NPC82336
0.8731	High Similarity	NPC100675
0.8731	High Similarity	NPC166137
0.8731	High Similarity	NPC78987
0.873	High Similarity	NPC228771
0.873	High Similarity	NPC233410
0.873	High Similarity	NPC193544
0.873	High Similarity	NPC203133
0.873	High Similarity	NPC472093
0.873	High Similarity	NPC29008
0.873	High Similarity	NPC266705
0.873	High Similarity	NPC9067
0.873	High Similarity	NPC57490
0.873	High Similarity	NPC117214
0.873	High Similarity	NPC208950
0.873	High Similarity	NPC116907
0.873	High Similarity	NPC221077
0.873	High Similarity	NPC251855
0.873	High Similarity	NPC17943
0.873	High Similarity	NPC148627
0.873	High Similarity	NPC298757
0.873	High Similarity	NPC289459
0.873	High Similarity	NPC475169
0.8729	High Similarity	NPC156840
0.8729	High Similarity	NPC257124
0.8729	High Similarity	NPC8547
0.8729	High Similarity	NPC173746
0.872	High Similarity	NPC197757
0.872	High Similarity	NPC228922
0.871	High Similarity	NPC127389
0.871	High Similarity	NPC290451
0.8702	High Similarity	NPC471110
0.8699	High Similarity	NPC265454
0.8699	High Similarity	NPC34634
0.8689	High Similarity	NPC474214
0.8689	High Similarity	NPC474040
0.8678	High Similarity	NPC61062
0.8678	High Similarity	NPC277394
0.8678	High Similarity	NPC299252
0.8678	High Similarity	NPC19290
0.8676	High Similarity	NPC16353
0.8676	High Similarity	NPC46880
0.8676	High Similarity	NPC239608
0.8676	High Similarity	NPC46161
0.8672	High Similarity	NPC478215
0.8667	High Similarity	NPC31751
0.8667	High Similarity	NPC52664
0.8667	High Similarity	NPC253481
0.8667	High Similarity	NPC253722
0.8661	High Similarity	NPC17837
0.8661	High Similarity	NPC304630
0.8661	High Similarity	NPC274356
0.8657	High Similarity	NPC288452
0.8657	High Similarity	NPC322021
0.8657	High Similarity	NPC289690
0.8651	High Similarity	NPC246704
0.864	High Similarity	NPC41562
0.8626	High Similarity	NPC475468
0.8618	High Similarity	NPC474320
0.8613	High Similarity	NPC207732
0.8607	High Similarity	NPC185738
0.8605	High Similarity	NPC83062
0.8603	High Similarity	NPC106920
0.8603	High Similarity	NPC273657
0.8594	High Similarity	NPC74817
0.8594	High Similarity	NPC324112
0.8594	High Similarity	NPC282000
0.8594	High Similarity	NPC124452
0.8594	High Similarity	NPC293054
0.8594	High Similarity	NPC5428
0.8594	High Similarity	NPC165045
0.8594	High Similarity	NPC82679
0.8594	High Similarity	NPC246620
0.8594	High Similarity	NPC159968

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC257589 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	870
0.2-0.3	1221
0.3-0.4	2301
0.4-0.5	2238
0.5-0.6	1239
0.6-0.7	821
0.7-0.8	239
0.8-0.85	9
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.918	High Similarity	NPD4379	Clinical (unspecified phase)
0.8729	High Similarity	NPD228	Approved
0.8607	High Similarity	NPD5536	Phase 2
0.8583	High Similarity	NPD5283	Phase 1
0.8462	Intermediate Similarity	NPD3027	Phase 3
0.8308	Intermediate Similarity	NPD9494	Approved
0.825	Intermediate Similarity	NPD3022	Approved
0.825	Intermediate Similarity	NPD3021	Approved
0.8175	Intermediate Similarity	NPD1651	Approved
0.8085	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8014	Intermediate Similarity	NPD1934	Approved
0.8	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4110	Phase 3
0.7985	Intermediate Similarity	NPD6798	Discontinued
0.7959	Intermediate Similarity	NPD2801	Approved
0.7941	Intermediate Similarity	NPD6355	Discontinued
0.7939	Intermediate Similarity	NPD1283	Approved
0.791	Intermediate Similarity	NPD7095	Approved
0.7907	Intermediate Similarity	NPD3847	Discontinued
0.7868	Intermediate Similarity	NPD3620	Phase 2
0.7868	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7868	Intermediate Similarity	NPD4060	Phase 1
0.7852	Intermediate Similarity	NPD3882	Suspended
0.7842	Intermediate Similarity	NPD2935	Discontinued
0.7838	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD4062	Phase 3
0.7794	Intermediate Similarity	NPD6233	Phase 2
0.7761	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7746	Intermediate Similarity	NPD8166	Discontinued
0.7737	Intermediate Similarity	NPD1613	Approved
0.7737	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD2684	Approved
0.771	Intermediate Similarity	NPD1281	Approved
0.771	Intermediate Similarity	NPD1535	Discovery
0.7708	Intermediate Similarity	NPD1511	Approved
0.7674	Intermediate Similarity	NPD1894	Discontinued
0.7664	Intermediate Similarity	NPD2674	Phase 3
0.7652	Intermediate Similarity	NPD1608	Approved
0.7652	Intermediate Similarity	NPD3972	Approved
0.7652	Intermediate Similarity	NPD1481	Phase 2
0.7635	Intermediate Similarity	NPD7028	Phase 2
0.7632	Intermediate Similarity	NPD6234	Discontinued
0.7622	Intermediate Similarity	NPD4628	Phase 3
0.7619	Intermediate Similarity	NPD7843	Approved
0.7615	Intermediate Similarity	NPD1357	Approved
0.7613	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD6166	Phase 2
0.7613	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD1558	Phase 1
0.7603	Intermediate Similarity	NPD1512	Approved
0.7594	Intermediate Similarity	NPD2982	Phase 2
0.7594	Intermediate Similarity	NPD2983	Phase 2
0.7578	Intermediate Similarity	NPD7157	Approved
0.7559	Intermediate Similarity	NPD1241	Discontinued
0.7557	Intermediate Similarity	NPD2932	Approved
0.7557	Intermediate Similarity	NPD3019	Approved
0.7551	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7542	Intermediate Similarity	NPD2860	Approved
0.7542	Intermediate Similarity	NPD2859	Approved
0.7537	Intermediate Similarity	NPD1876	Approved
0.7533	Intermediate Similarity	NPD37	Approved
0.7519	Intermediate Similarity	NPD2981	Phase 2
0.75	Intermediate Similarity	NPD3020	Approved
0.75	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3018	Phase 2
0.7483	Intermediate Similarity	NPD4534	Discontinued
0.7482	Intermediate Similarity	NPD826	Approved
0.7482	Intermediate Similarity	NPD1240	Approved
0.7482	Intermediate Similarity	NPD943	Approved
0.7482	Intermediate Similarity	NPD825	Approved
0.7482	Intermediate Similarity	NPD2979	Phase 3
0.7481	Intermediate Similarity	NPD2797	Approved
0.748	Intermediate Similarity	NPD5535	Approved
0.7465	Intermediate Similarity	NPD2438	Suspended
0.7464	Intermediate Similarity	NPD5109	Approved
0.7464	Intermediate Similarity	NPD5111	Phase 2
0.7464	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD5110	Phase 2
0.7464	Intermediate Similarity	NPD3268	Approved
0.7464	Intermediate Similarity	NPD3144	Approved
0.7464	Intermediate Similarity	NPD3145	Approved
0.7458	Intermediate Similarity	NPD2934	Approved
0.7458	Intermediate Similarity	NPD2933	Approved
0.7458	Intermediate Similarity	NPD9296	Approved
0.745	Intermediate Similarity	NPD3455	Phase 2
0.7448	Intermediate Similarity	NPD6190	Approved
0.7442	Intermediate Similarity	NPD6671	Approved
0.7434	Intermediate Similarity	NPD3817	Phase 2
0.7431	Intermediate Similarity	NPD3060	Approved
0.7429	Intermediate Similarity	NPD447	Suspended
0.7426	Intermediate Similarity	NPD6584	Phase 3
0.7426	Intermediate Similarity	NPD258	Approved
0.7426	Intermediate Similarity	NPD2798	Approved
0.7426	Intermediate Similarity	NPD257	Approved
0.7424	Intermediate Similarity	NPD4626	Approved
0.7424	Intermediate Similarity	NPD17	Approved
0.7421	Intermediate Similarity	NPD7074	Phase 3
0.7405	Intermediate Similarity	NPD3818	Discontinued
0.7394	Intermediate Similarity	NPD1510	Phase 2
0.7394	Intermediate Similarity	NPD2799	Discontinued
0.7386	Intermediate Similarity	NPD4965	Approved
0.7386	Intermediate Similarity	NPD4967	Phase 2
0.7386	Intermediate Similarity	NPD4966	Approved
0.7381	Intermediate Similarity	NPD5451	Approved
0.7376	Intermediate Similarity	NPD1607	Approved
0.7372	Intermediate Similarity	NPD6232	Discontinued
0.7361	Intermediate Similarity	NPD5958	Discontinued
0.7358	Intermediate Similarity	NPD7054	Approved
0.7348	Intermediate Similarity	NPD5585	Approved
0.7347	Intermediate Similarity	NPD4357	Discontinued
0.7342	Intermediate Similarity	NPD7473	Discontinued
0.7319	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD2614	Approved
0.7315	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7313	Intermediate Similarity	NPD3705	Approved
0.7312	Intermediate Similarity	NPD7472	Approved
0.731	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7199	Phase 2
0.7305	Intermediate Similarity	NPD230	Phase 1
0.7299	Intermediate Similarity	NPD5647	Approved
0.7297	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD7228	Approved
0.7293	Intermediate Similarity	NPD6516	Phase 2
0.7293	Intermediate Similarity	NPD5846	Approved
0.7292	Intermediate Similarity	NPD7266	Discontinued
0.7292	Intermediate Similarity	NPD2344	Approved
0.7286	Intermediate Similarity	NPD8032	Phase 2
0.7286	Intermediate Similarity	NPD259	Phase 1
0.7285	Intermediate Similarity	NPD4380	Phase 2
0.728	Intermediate Similarity	NPD968	Approved
0.7279	Intermediate Similarity	NPD2922	Phase 1
0.7254	Intermediate Similarity	NPD6653	Approved
0.7246	Intermediate Similarity	NPD2861	Phase 2
0.7237	Intermediate Similarity	NPD6873	Phase 2
0.7222	Intermediate Similarity	NPD2531	Phase 2
0.7222	Intermediate Similarity	NPD4477	Approved
0.7222	Intermediate Similarity	NPD6099	Approved
0.7222	Intermediate Similarity	NPD6032	Approved
0.7222	Intermediate Similarity	NPD1358	Approved
0.7222	Intermediate Similarity	NPD4476	Approved
0.7222	Intermediate Similarity	NPD6100	Approved
0.7219	Intermediate Similarity	NPD7458	Discontinued
0.7219	Intermediate Similarity	NPD824	Approved
0.7215	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD5718	Phase 2
0.7211	Intermediate Similarity	NPD2354	Approved
0.7206	Intermediate Similarity	NPD6582	Phase 2
0.7206	Intermediate Similarity	NPD6583	Phase 3
0.7203	Intermediate Similarity	NPD6896	Approved
0.7203	Intermediate Similarity	NPD6895	Approved
0.7194	Intermediate Similarity	NPD4908	Phase 1
0.7192	Intermediate Similarity	NPD4162	Approved
0.7183	Intermediate Similarity	NPD555	Phase 2
0.7183	Intermediate Similarity	NPD1933	Approved
0.7172	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD6875	Approved
0.7171	Intermediate Similarity	NPD6876	Approved
0.7164	Intermediate Similarity	NPD1778	Approved
0.7164	Intermediate Similarity	NPD2668	Approved
0.7164	Intermediate Similarity	NPD2667	Approved
0.716	Intermediate Similarity	NPD6797	Phase 2
0.7152	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2370	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD1465	Phase 2
0.7143	Intermediate Similarity	NPD6331	Phase 2
0.7143	Intermediate Similarity	NPD7003	Approved
0.7143	Intermediate Similarity	NPD3750	Approved
0.7134	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD2230	Approved
0.7132	Intermediate Similarity	NPD2232	Approved
0.7132	Intermediate Similarity	NPD2233	Approved
0.7124	Intermediate Similarity	NPD7110	Phase 1
0.7124	Intermediate Similarity	NPD6386	Approved
0.7124	Intermediate Similarity	NPD6385	Approved
0.7124	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD1549	Phase 2
0.7123	Intermediate Similarity	NPD2424	Discontinued
0.7122	Intermediate Similarity	NPD9569	Approved
0.7117	Intermediate Similarity	NPD7251	Discontinued
0.7115	Intermediate Similarity	NPD7075	Discontinued
0.7114	Intermediate Similarity	NPD6799	Approved
0.7111	Intermediate Similarity	NPD3496	Discontinued
0.7111	Intermediate Similarity	NPD3023	Approved
0.7111	Intermediate Similarity	NPD3026	Approved
0.7105	Intermediate Similarity	NPD3866	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD1203	Approved
0.7101	Intermediate Similarity	NPD3266	Approved
0.7101	Intermediate Similarity	NPD3267	Approved
0.7097	Intermediate Similarity	NPD5977	Approved
0.7097	Intermediate Similarity	NPD5978	Approved
0.7095	Intermediate Similarity	NPD2309	Approved
0.7095	Intermediate Similarity	NPD5241	Discontinued
0.7092	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD3764	Approved
0.7092	Intermediate Similarity	NPD2313	Discontinued
0.709	Intermediate Similarity	NPD3025	Approved

Structure

CID257589 OpenBabel06191716062D 24 25 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 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 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 -0.8660 1.5000 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 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 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 -10.3923 1.0000 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 0.0000 0.0000 0.0000 C 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 -11.2583 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 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	45276920
ChEMBL	CHEMBL1270259
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	-1.6178
MLogP:	3.22
XLogP:	4.09
# Rotatable Bonds:	12
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

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