NPASS Natural Product

Natural Product: NPC158477

Natural Product ID:	NPC158477
Common Name:	(+)-Monocycloalternarene A
IUPAC Name:	2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4-methoxybenzene-1,3-diol
Synonyms:
Molecular Formula:	C22H34O5
Standard InCHIKey:	NSCCERMMAMCXJP-ZIJICOGKSA-N
Standard InCHI:	InChI=1S/C22H34O5/c1-15(7-6-8-16(2)10-14-20(24)22(3,4)26)9-11-17-18(23)12-13-19(27-5)21(17)25/h8-9,12-13,20,23-26H,6-7,10-11,14H2,1-5H3/b15-9+,16-8+/t20-/m1/s1
Canonical SMILES:	COc1ccc(c(c1O)C/C=C(/CC/C=C(/CC[C@H](C(O)(C)C)O)C)C)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
NPO32811	Alternaria sp. JJY-32	Species	Pleosporaceae	Eukaryota				PMID[24128115]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	45000	nM	10.6019/CHEMBL1201861

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 NPC158477 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	262
0.1-0.2	1069
0.2-0.3	2692
0.3-0.4	7461
0.4-0.5	6012
0.5-0.6	2861
0.6-0.7	5706
0.7-0.8	3854
0.8-0.85	641
0.85-0.9	305
0.9-0.95	25
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9593	High Similarity	NPC112596
0.9444	High Similarity	NPC220935
0.9426	High Similarity	NPC246967
0.9426	High Similarity	NPC135414
0.9286	High Similarity	NPC266691
0.9268	High Similarity	NPC474864
0.9213	High Similarity	NPC212015
0.916	High Similarity	NPC472334
0.916	High Similarity	NPC472336
0.9141	High Similarity	NPC311680
0.9141	High Similarity	NPC299221
0.9141	High Similarity	NPC234488
0.9141	High Similarity	NPC51840
0.912	High Similarity	NPC183446
0.9084	High Similarity	NPC134968
0.9084	High Similarity	NPC472337
0.907	High Similarity	NPC232275
0.9062	High Similarity	NPC476968
0.9062	High Similarity	NPC58164
0.9062	High Similarity	NPC10225
0.9062	High Similarity	NPC170844
0.9048	High Similarity	NPC33654
0.904	High Similarity	NPC165375
0.904	High Similarity	NPC121115
0.904	High Similarity	NPC220598
0.9	High Similarity	NPC6451
0.8984	High Similarity	NPC470213
0.8984	High Similarity	NPC206615
0.8984	High Similarity	NPC19694
0.8984	High Similarity	NPC186843
0.8984	High Similarity	NPC98631
0.8976	High Similarity	NPC245060
0.896	High Similarity	NPC270326
0.8947	High Similarity	NPC474282
0.8947	High Similarity	NPC102904
0.8947	High Similarity	NPC107551
0.8947	High Similarity	NPC176051
0.8947	High Similarity	NPC326797
0.8947	High Similarity	NPC103976
0.8939	High Similarity	NPC256262
0.8931	High Similarity	NPC475840
0.8923	High Similarity	NPC474356
0.8923	High Similarity	NPC82503
0.8923	High Similarity	NPC12275
0.8923	High Similarity	NPC470095
0.8923	High Similarity	NPC474017
0.8923	High Similarity	NPC45715
0.8923	High Similarity	NPC470096
0.8906	High Similarity	NPC124452
0.8906	High Similarity	NPC324112
0.8906	High Similarity	NPC159968
0.8906	High Similarity	NPC74817
0.8906	High Similarity	NPC236760
0.8906	High Similarity	NPC169474
0.8906	High Similarity	NPC293054
0.8906	High Similarity	NPC242032
0.8906	High Similarity	NPC82679
0.8906	High Similarity	NPC236791
0.8906	High Similarity	NPC246620
0.8906	High Similarity	NPC282000
0.8889	High Similarity	NPC471389
0.8889	High Similarity	NPC95168
0.8881	High Similarity	NPC19869
0.888	High Similarity	NPC49341
0.888	High Similarity	NPC476343
0.888	High Similarity	NPC285289
0.8872	High Similarity	NPC227503
0.8872	High Similarity	NPC474639
0.8872	High Similarity	NPC16435
0.8872	High Similarity	NPC476698
0.8872	High Similarity	NPC230734
0.8872	High Similarity	NPC302701
0.8872	High Similarity	NPC269091
0.8872	High Similarity	NPC306441
0.8864	High Similarity	NPC310854
0.8862	High Similarity	NPC474612
0.8855	High Similarity	NPC253105
0.8855	High Similarity	NPC201587
0.8855	High Similarity	NPC470752
0.8846	High Similarity	NPC224157
0.8846	High Similarity	NPC192687
0.8828	High Similarity	NPC223136
0.8828	High Similarity	NPC103823
0.8828	High Similarity	NPC28730
0.8828	High Similarity	NPC476006
0.8828	High Similarity	NPC214406
0.8828	High Similarity	NPC44748
0.8828	High Similarity	NPC18924
0.8828	High Similarity	NPC78974
0.8815	High Similarity	NPC160283
0.8815	High Similarity	NPC254759
0.8806	High Similarity	NPC276490
0.8797	High Similarity	NPC164787
0.8797	High Similarity	NPC281521
0.8797	High Similarity	NPC255147
0.8797	High Similarity	NPC261873
0.8797	High Similarity	NPC61946
0.8797	High Similarity	NPC94750
0.8797	High Similarity	NPC470356
0.8797	High Similarity	NPC474206
0.8797	High Similarity	NPC260898
0.8797	High Similarity	NPC234333
0.8797	High Similarity	NPC112246
0.8797	High Similarity	NPC201357
0.8797	High Similarity	NPC112939
0.8797	High Similarity	NPC151224
0.8797	High Similarity	NPC283009
0.8797	High Similarity	NPC47398
0.8797	High Similarity	NPC121812
0.879	High Similarity	NPC311595
0.879	High Similarity	NPC24474
0.8788	High Similarity	NPC474810
0.8779	High Similarity	NPC472597
0.8779	High Similarity	NPC147317
0.8779	High Similarity	NPC309787
0.8769	High Similarity	NPC469963
0.8769	High Similarity	NPC190144
0.8769	High Similarity	NPC469951
0.876	High Similarity	NPC252131
0.876	High Similarity	NPC216836
0.8759	High Similarity	NPC477616
0.875	High Similarity	NPC299584
0.875	High Similarity	NPC233410
0.875	High Similarity	NPC82483
0.875	High Similarity	NPC203133
0.875	High Similarity	NPC472093
0.875	High Similarity	NPC234400
0.875	High Similarity	NPC105925
0.875	High Similarity	NPC193544
0.875	High Similarity	NPC117214
0.875	High Similarity	NPC208950
0.875	High Similarity	NPC60885
0.875	High Similarity	NPC298757
0.875	High Similarity	NPC116907
0.875	High Similarity	NPC221077
0.875	High Similarity	NPC311530
0.875	High Similarity	NPC57490
0.875	High Similarity	NPC251855
0.875	High Similarity	NPC17943
0.875	High Similarity	NPC265483
0.875	High Similarity	NPC475169
0.8741	High Similarity	NPC471388
0.8741	High Similarity	NPC25966
0.8741	High Similarity	NPC292882
0.8741	High Similarity	NPC245207
0.8741	High Similarity	NPC319647
0.8741	High Similarity	NPC127218
0.874	High Similarity	NPC197757
0.874	High Similarity	NPC228922
0.8731	High Similarity	NPC476639
0.8731	High Similarity	NPC300846
0.8731	High Similarity	NPC114155
0.873	High Similarity	NPC75713
0.873	High Similarity	NPC470804
0.8722	High Similarity	NPC287745
0.8722	High Similarity	NPC103967
0.8722	High Similarity	NPC106215
0.872	High Similarity	NPC229401
0.872	High Similarity	NPC35071
0.872	High Similarity	NPC177475
0.872	High Similarity	NPC148615
0.8712	High Similarity	NPC16208
0.8712	High Similarity	NPC184447
0.8712	High Similarity	NPC160991
0.8712	High Similarity	NPC35932
0.8712	High Similarity	NPC7903
0.8702	High Similarity	NPC472338
0.8702	High Similarity	NPC214860
0.8702	High Similarity	NPC126836
0.8696	High Similarity	NPC50250
0.8692	High Similarity	NPC28765
0.8692	High Similarity	NPC154866
0.8686	High Similarity	NPC107161
0.8667	High Similarity	NPC46277
0.8667	High Similarity	NPC156948
0.8667	High Similarity	NPC73535
0.8667	High Similarity	NPC25111
0.8667	High Similarity	NPC272157
0.8667	High Similarity	NPC6262
0.8667	High Similarity	NPC86605
0.8667	High Similarity	NPC301765
0.8667	High Similarity	NPC90615
0.8667	High Similarity	NPC211549
0.8667	High Similarity	NPC201145
0.8667	High Similarity	NPC3072
0.8661	High Similarity	NPC41562
0.8657	High Similarity	NPC195022
0.8657	High Similarity	NPC252095
0.8647	High Similarity	NPC168059
0.8647	High Similarity	NPC269528
0.8647	High Similarity	NPC229442
0.8647	High Similarity	NPC94236
0.8647	High Similarity	NPC37196
0.8647	High Similarity	NPC11060
0.8647	High Similarity	NPC158331
0.8647	High Similarity	NPC263064
0.8643	High Similarity	NPC227902
0.864	High Similarity	NPC181969
0.864	High Similarity	NPC320987
0.864	High Similarity	NPC20674

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC158477 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	837
0.2-0.3	1830
0.3-0.4	2755
0.4-0.5	1732
0.5-0.6	1010
0.6-0.7	615
0.7-0.8	117
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9062	High Similarity	NPD3027	Phase 3
0.8571	High Similarity	NPD1612	Clinical (unspecified phase)
0.8571	High Similarity	NPD1613	Approved
0.8271	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8195	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8145	Intermediate Similarity	NPD228	Approved
0.8031	Intermediate Similarity	NPD6671	Approved
0.7891	Intermediate Similarity	NPD1653	Approved
0.7883	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD3018	Phase 2
0.7761	Intermediate Similarity	NPD4749	Approved
0.7682	Intermediate Similarity	NPD1934	Approved
0.768	Intermediate Similarity	NPD290	Approved
0.7632	Intermediate Similarity	NPD2801	Approved
0.763	Intermediate Similarity	NPD2982	Phase 2
0.763	Intermediate Similarity	NPD2983	Phase 2
0.7612	Intermediate Similarity	NPD1091	Approved
0.7609	Intermediate Similarity	NPD4908	Phase 1
0.7597	Intermediate Similarity	NPD5283	Phase 1
0.7556	Intermediate Similarity	NPD2981	Phase 2
0.7554	Intermediate Similarity	NPD4625	Phase 3
0.7536	Intermediate Similarity	NPD2861	Phase 2
0.7519	Intermediate Similarity	NPD7843	Approved
0.7519	Intermediate Similarity	NPD1357	Approved
0.7518	Intermediate Similarity	NPD3620	Phase 2
0.7518	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD7157	Approved
0.7481	Intermediate Similarity	NPD1610	Phase 2
0.748	Intermediate Similarity	NPD2684	Approved
0.7466	Intermediate Similarity	NPD5177	Phase 3
0.7445	Intermediate Similarity	NPD6696	Suspended
0.7444	Intermediate Similarity	NPD1548	Phase 1
0.7422	Intermediate Similarity	NPD4750	Phase 3
0.7421	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD6166	Phase 2
0.7419	Intermediate Similarity	NPD940	Approved
0.7419	Intermediate Similarity	NPD846	Approved
0.7407	Intermediate Similarity	NPD3496	Discontinued
0.7394	Intermediate Similarity	NPD2238	Phase 2
0.7357	Intermediate Similarity	NPD600	Approved
0.7357	Intermediate Similarity	NPD596	Approved
0.7353	Intermediate Similarity	NPD3705	Approved
0.7346	Intermediate Similarity	NPD7074	Phase 3
0.7338	Intermediate Similarity	NPD37	Approved
0.7325	Intermediate Similarity	NPD6234	Discontinued
0.7324	Intermediate Similarity	NPD839	Approved
0.7324	Intermediate Similarity	NPD840	Approved
0.7308	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD3882	Suspended
0.7287	Intermediate Similarity	NPD3021	Approved
0.7287	Intermediate Similarity	NPD3022	Approved
0.7284	Intermediate Similarity	NPD7054	Approved
0.728	Intermediate Similarity	NPD291	Approved
0.7239	Intermediate Similarity	NPD7472	Approved
0.723	Intermediate Similarity	NPD6674	Discontinued
0.723	Intermediate Similarity	NPD3060	Approved
0.7222	Intermediate Similarity	NPD7228	Approved
0.7222	Intermediate Similarity	NPD3818	Discontinued
0.7213	Intermediate Similarity	NPD9296	Approved
0.7211	Intermediate Similarity	NPD3540	Phase 1
0.7211	Intermediate Similarity	NPD7266	Discontinued
0.7211	Intermediate Similarity	NPD5762	Approved
0.7211	Intermediate Similarity	NPD5763	Approved
0.7203	Intermediate Similarity	NPD2674	Phase 3
0.72	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD4966	Approved
0.7197	Intermediate Similarity	NPD4965	Approved
0.7197	Intermediate Similarity	NPD4967	Phase 2
0.7194	Intermediate Similarity	NPD8651	Approved
0.7188	Intermediate Similarity	NPD968	Approved
0.7178	Intermediate Similarity	NPD5844	Phase 1
0.7172	Intermediate Similarity	NPD6653	Approved
0.7153	Intermediate Similarity	NPD4060	Phase 1
0.7152	Intermediate Similarity	NPD1511	Approved
0.7143	Intermediate Similarity	NPD3539	Phase 1
0.7143	Intermediate Similarity	NPD6099	Approved
0.7143	Intermediate Similarity	NPD6100	Approved
0.7133	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD2219	Phase 1
0.7133	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6111	Discontinued
0.7122	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD1652	Phase 2
0.7114	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD5124	Phase 1
0.7103	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD230	Phase 1
0.7101	Intermediate Similarity	NPD422	Phase 1
0.7097	Intermediate Similarity	NPD4380	Phase 2
0.7067	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1512	Approved
0.705	Intermediate Similarity	NPD2232	Approved
0.705	Intermediate Similarity	NPD2233	Approved
0.705	Intermediate Similarity	NPD2230	Approved
0.7048	Intermediate Similarity	NPD7251	Discontinued
0.7047	Intermediate Similarity	NPD2424	Discontinued
0.7042	Intermediate Similarity	NPD9494	Approved
0.7039	Intermediate Similarity	NPD1774	Approved
0.7037	Intermediate Similarity	NPD7340	Approved
0.7034	Intermediate Similarity	NPD1558	Phase 1
0.7032	Intermediate Similarity	NPD4005	Discontinued
0.7027	Intermediate Similarity	NPD2935	Discontinued
0.7025	Intermediate Similarity	NPD5402	Approved
0.7025	Intermediate Similarity	NPD3817	Phase 2
0.7025	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD6190	Approved
0.702	Intermediate Similarity	NPD2677	Approved
0.7019	Intermediate Similarity	NPD7199	Phase 2
0.7016	Intermediate Similarity	NPD844	Approved
0.7014	Intermediate Similarity	NPD3144	Approved
0.7014	Intermediate Similarity	NPD3145	Approved
0.7007	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD4536	Approved
0.7007	Intermediate Similarity	NPD4538	Approved
0.7006	Intermediate Similarity	NPD7808	Phase 3
0.7	Intermediate Similarity	NPD4237	Approved
0.7	Intermediate Similarity	NPD4236	Phase 3
0.6988	Remote Similarity	NPD6797	Phase 2
0.6987	Remote Similarity	NPD4675	Approved
0.6987	Remote Similarity	NPD4678	Approved
0.6986	Remote Similarity	NPD447	Suspended
0.6985	Remote Similarity	NPD5536	Phase 2
0.698	Remote Similarity	NPD2029	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1375	Discontinued
0.6975	Remote Similarity	NPD6232	Discontinued
0.6974	Remote Similarity	NPD7124	Phase 2
0.6962	Remote Similarity	NPD2978	Approved
0.6962	Remote Similarity	NPD2977	Approved
0.6957	Remote Similarity	NPD9381	Approved
0.6957	Remote Similarity	NPD9384	Approved
0.6957	Remote Similarity	NPD4626	Approved
0.6957	Remote Similarity	NPD5494	Approved
0.6954	Remote Similarity	NPD3892	Phase 2
0.6951	Remote Similarity	NPD7473	Discontinued
0.695	Remote Similarity	NPD2922	Phase 1
0.6948	Remote Similarity	NPD52	Approved
0.6948	Remote Similarity	NPD7526	Approved
0.6948	Remote Similarity	NPD7527	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1940	Clinical (unspecified phase)
0.694	Remote Similarity	NPD1398	Phase 1
0.6929	Remote Similarity	NPD2231	Phase 2
0.6929	Remote Similarity	NPD1242	Phase 1
0.6929	Remote Similarity	NPD2235	Phase 2
0.6928	Remote Similarity	NPD4357	Discontinued
0.6923	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7549	Discontinued
0.6886	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD7447	Phase 1
0.6883	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD9622	Approved
0.6871	Remote Similarity	NPD6355	Discontinued
0.6871	Remote Similarity	NPD5735	Approved
0.6866	Remote Similarity	NPD7635	Approved
0.6859	Remote Similarity	NPD3687	Approved
0.6859	Remote Similarity	NPD3686	Approved
0.6849	Remote Similarity	NPD6233	Phase 2
0.6849	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD1510	Phase 2
0.6846	Remote Similarity	NPD5588	Approved
0.6846	Remote Similarity	NPD5960	Phase 3
0.6846	Remote Similarity	NPD7033	Discontinued
0.6842	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD5090	Approved
0.6835	Remote Similarity	NPD1778	Approved
0.6835	Remote Similarity	NPD5089	Approved
0.6832	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7075	Discontinued
0.6829	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD7095	Approved
0.6825	Remote Similarity	NPD288	Approved
0.6818	Remote Similarity	NPD7213	Phase 3
0.6818	Remote Similarity	NPD7212	Phase 2
0.6813	Remote Similarity	NPD2563	Approved
0.6813	Remote Similarity	NPD2560	Approved
0.6803	Remote Similarity	NPD1240	Approved
0.6803	Remote Similarity	NPD9295	Approved
0.6803	Remote Similarity	NPD943	Approved
0.6802	Remote Similarity	NPD7906	Approved
0.68	Remote Similarity	NPD2161	Phase 2
0.68	Remote Similarity	NPD6032	Approved
0.6784	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD3094	Phase 2
0.6781	Remote Similarity	NPD6798	Discontinued
0.6781	Remote Similarity	NPD7985	Registered
0.6776	Remote Similarity	NPD4162	Approved
0.6774	Remote Similarity	NPD3158	Phase 1
0.6774	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD3157	Approved
0.6768	Remote Similarity	NPD3787	Discontinued
0.6767	Remote Similarity	NPD556	Approved
0.6763	Remote Similarity	NPD5691	Approved
0.6759	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6755	Remote Similarity	NPD6005	Phase 3

Structure

NPC158477 OpenBabel07101719122D 27 27 0 0 1 0 0 0 0 0999 V2000 2.5981 2.5000 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 8.2942 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7942 -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 3.4641 0.0000 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 -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 6.0622 -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 -1.7321 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 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 2.5981 1.5000 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 0.0000 1.0000 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 7.7942 -0.5000 0.0000 C 0 0 2 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 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 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 6.9282 -2.0000 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 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	72704674
ChEMBL	CHEMBL2431889
ZINC

Physicochemical Properties

Molecular Weight:	378.24
ALogP:	0.8927
MLogP:	3.33
XLogP:	3.191
# Rotatable Bonds:	19
Polar Surface Area:	90.15
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	27

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