NPASS Natural Product

Natural Product: NPC280767

Natural Product ID:	NPC280767
Common Name:	Dihydroferulic Acid Octyl Ester
IUPAC Name:	octyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
Synonyms:	Dihydroferulic Acid Octyl Ester
Molecular Formula:	C18H28O4
Standard InCHIKey:	FDRBVHFWTQZKPL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H28O4/c1-3-4-5-6-7-8-13-22-18(20)12-10-15-9-11-16(19)17(14-15)21-2/h9,11,14,19H,3-8,10,12-13H2,1-2H3
Canonical SMILES:	CCCCCCCCOC(=O)CCc1ccc(c(c1)OC)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
NPO24428	Zaocys	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Inhibition	=	6.2	%	17469871

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 NPC280767 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	176
0.1-0.2	860
0.2-0.3	2169
0.3-0.4	5089
0.4-0.5	8327
0.5-0.6	2416
0.6-0.7	6384
0.7-0.8	4802
0.8-0.85	488
0.85-0.9	125
0.9-0.95	50
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9661	High Similarity	NPC194416
0.9661	High Similarity	NPC177291
0.9512	High Similarity	NPC241354
0.9365	High Similarity	NPC475468
0.9339	High Similarity	NPC163083
0.9333	High Similarity	NPC201777
0.9322	High Similarity	NPC205502
0.9291	High Similarity	NPC68779
0.9291	High Similarity	NPC4982
0.9291	High Similarity	NPC176814
0.9291	High Similarity	NPC5310
0.9291	High Similarity	NPC471110
0.9291	High Similarity	NPC300776
0.9262	High Similarity	NPC60517
0.9262	High Similarity	NPC146886
0.9262	High Similarity	NPC20443
0.9244	High Similarity	NPC299406
0.9194	High Similarity	NPC293641
0.9194	High Similarity	NPC20287
0.9194	High Similarity	NPC281020
0.9194	High Similarity	NPC12022
0.9194	High Similarity	NPC20404
0.9187	High Similarity	NPC53305
0.9187	High Similarity	NPC257589
0.918	High Similarity	NPC164778
0.918	High Similarity	NPC242372
0.918	High Similarity	NPC257976
0.918	High Similarity	NPC4181
0.9147	High Similarity	NPC90431
0.912	High Similarity	NPC226661
0.912	High Similarity	NPC278308
0.9113	High Similarity	NPC120225
0.9113	High Similarity	NPC92207
0.9113	High Similarity	NPC84076
0.9113	High Similarity	NPC127937
0.9113	High Similarity	NPC90128
0.9113	High Similarity	NPC213552
0.9113	High Similarity	NPC303680
0.9106	High Similarity	NPC312404
0.9106	High Similarity	NPC273686
0.9098	High Similarity	NPC114298
0.9091	High Similarity	NPC204466
0.9091	High Similarity	NPC158949
0.907	High Similarity	NPC113295
0.904	High Similarity	NPC276466
0.904	High Similarity	NPC151167
0.904	High Similarity	NPC5018
0.904	High Similarity	NPC123722
0.904	High Similarity	NPC123228
0.9032	High Similarity	NPC289459
0.9016	High Similarity	NPC70752
0.9008	High Similarity	NPC284409
0.9008	High Similarity	NPC202474
0.8976	High Similarity	NPC137427
0.8976	High Similarity	NPC215941
0.8976	High Similarity	NPC311419
0.8976	High Similarity	NPC65935
0.8976	High Similarity	NPC123196
0.8976	High Similarity	NPC244246
0.8976	High Similarity	NPC275724
0.8976	High Similarity	NPC319282
0.896	High Similarity	NPC179777
0.8952	High Similarity	NPC246704
0.8939	High Similarity	NPC288452
0.8939	High Similarity	NPC289690
0.8923	High Similarity	NPC470990
0.8915	High Similarity	NPC307006
0.8915	High Similarity	NPC129889
0.8906	High Similarity	NPC469480
0.8898	High Similarity	NPC304622
0.8898	High Similarity	NPC148969
0.8898	High Similarity	NPC83062
0.888	High Similarity	NPC3221
0.8872	High Similarity	NPC100675
0.8872	High Similarity	NPC166137
0.8872	High Similarity	NPC282291
0.8872	High Similarity	NPC29599
0.8871	High Similarity	NPC244876
0.8852	High Similarity	NPC2058
0.8843	High Similarity	NPC272471
0.8843	High Similarity	NPC107588
0.8843	High Similarity	NPC164706
0.8843	High Similarity	NPC70744
0.8843	High Similarity	NPC137537
0.8828	High Similarity	NPC142985
0.8828	High Similarity	NPC172673
0.8828	High Similarity	NPC195292
0.8806	High Similarity	NPC253481
0.8806	High Similarity	NPC253722
0.8806	High Similarity	NPC31751
0.8797	High Similarity	NPC147379
0.877	High Similarity	NPC311595
0.877	High Similarity	NPC24474
0.876	High Similarity	NPC164386
0.8741	High Similarity	NPC273657
0.8741	High Similarity	NPC106920
0.874	High Similarity	NPC223807
0.873	High Similarity	NPC173608
0.8729	High Similarity	NPC156840
0.8729	High Similarity	NPC257124
0.8729	High Similarity	NPC173746
0.8729	High Similarity	NPC8547
0.871	High Similarity	NPC472271
0.8692	High Similarity	NPC239302
0.8692	High Similarity	NPC111888
0.8689	High Similarity	NPC309434
0.8689	High Similarity	NPC159916
0.8689	High Similarity	NPC203124
0.8689	High Similarity	NPC470626
0.8676	High Similarity	NPC469615
0.8672	High Similarity	NPC110313
0.8667	High Similarity	NPC52664
0.8661	High Similarity	NPC276014
0.8651	High Similarity	NPC288945
0.8647	High Similarity	NPC281780
0.8644	High Similarity	NPC222084
0.864	High Similarity	NPC286573
0.8629	High Similarity	NPC207613
0.8626	High Similarity	NPC159418
0.8626	High Similarity	NPC327410
0.8626	High Similarity	NPC283823
0.8618	High Similarity	NPC37858
0.8613	High Similarity	NPC469683
0.8613	High Similarity	NPC53884
0.8613	High Similarity	NPC258671
0.8613	High Similarity	NPC223185
0.8607	High Similarity	NPC293619
0.8603	High Similarity	NPC477697
0.8603	High Similarity	NPC477696
0.8603	High Similarity	NPC470811
0.8594	High Similarity	NPC16651
0.8594	High Similarity	NPC32163
0.8571	High Similarity	NPC317769
0.8571	High Similarity	NPC31344
0.8571	High Similarity	NPC78918
0.8571	High Similarity	NPC160900
0.8571	High Similarity	NPC18984
0.8571	High Similarity	NPC229084
0.8571	High Similarity	NPC106659
0.8571	High Similarity	NPC139617
0.8561	High Similarity	NPC67247
0.8561	High Similarity	NPC135127
0.856	High Similarity	NPC54872
0.856	High Similarity	NPC324571
0.856	High Similarity	NPC470804
0.856	High Similarity	NPC470212
0.856	High Similarity	NPC312675
0.856	High Similarity	NPC473853
0.856	High Similarity	NPC113865
0.856	High Similarity	NPC262156
0.856	High Similarity	NPC184651
0.856	High Similarity	NPC343720
0.8559	High Similarity	NPC246358
0.8559	High Similarity	NPC36108
0.8559	High Similarity	NPC7097
0.8559	High Similarity	NPC233731
0.855	High Similarity	NPC50763
0.8548	High Similarity	NPC56214
0.8548	High Similarity	NPC242885
0.8548	High Similarity	NPC232316
0.8548	High Similarity	NPC95614
0.8548	High Similarity	NPC117780
0.8548	High Similarity	NPC165133
0.8548	High Similarity	NPC227217
0.854	High Similarity	NPC304956
0.854	High Similarity	NPC160378
0.8538	High Similarity	NPC66905
0.8537	High Similarity	NPC255675
0.8527	High Similarity	NPC478215
0.8527	High Similarity	NPC109275
0.8525	High Similarity	NPC221049
0.8525	High Similarity	NPC281277
0.8519	High Similarity	NPC203351
0.8512	High Similarity	NPC261453
0.8512	High Similarity	NPC33749
0.8512	High Similarity	NPC328593
0.8512	High Similarity	NPC294941
0.8504	High Similarity	NPC85565
0.8496	Intermediate Similarity	NPC477301
0.8496	Intermediate Similarity	NPC204592
0.8496	Intermediate Similarity	NPC152209
0.8492	Intermediate Similarity	NPC85488
0.8489	Intermediate Similarity	NPC299090
0.8489	Intermediate Similarity	NPC221383
0.8489	Intermediate Similarity	NPC283081
0.8489	Intermediate Similarity	NPC143892
0.8487	Intermediate Similarity	NPC137685
0.8485	Intermediate Similarity	NPC155209
0.8485	Intermediate Similarity	NPC168799
0.848	Intermediate Similarity	NPC269843
0.848	Intermediate Similarity	NPC470848
0.848	Intermediate Similarity	NPC14007
0.848	Intermediate Similarity	NPC60962
0.848	Intermediate Similarity	NPC470849
0.848	Intermediate Similarity	NPC109083
0.848	Intermediate Similarity	NPC189844
0.848	Intermediate Similarity	NPC224814
0.8473	Intermediate Similarity	NPC198388
0.8468	Intermediate Similarity	NPC310338
0.8468	Intermediate Similarity	NPC263386

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC280767 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	752
0.2-0.3	1530
0.3-0.4	2349
0.4-0.5	2043
0.5-0.6	1268
0.6-0.7	797
0.7-0.8	222
0.8-0.85	13
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8729	High Similarity	NPD228	Approved
0.8571	High Similarity	NPD4379	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD9494	Approved
0.8261	Intermediate Similarity	NPD4110	Phase 3
0.8261	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD6798	Discontinued
0.8085	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.8074	Intermediate Similarity	NPD6355	Discontinued
0.806	Intermediate Similarity	NPD6233	Phase 2
0.806	Intermediate Similarity	NPD4062	Phase 3
0.8045	Intermediate Similarity	NPD3027	Phase 3
0.8016	Intermediate Similarity	NPD5536	Phase 2
0.8	Intermediate Similarity	NPD826	Approved
0.8	Intermediate Similarity	NPD825	Approved
0.8	Intermediate Similarity	NPD4060	Phase 1
0.7984	Intermediate Similarity	NPD5283	Phase 1
0.7953	Intermediate Similarity	NPD1894	Discontinued
0.7941	Intermediate Similarity	NPD230	Phase 1
0.7941	Intermediate Similarity	NPD447	Suspended
0.7934	Intermediate Similarity	NPD1358	Approved
0.791	Intermediate Similarity	NPD7095	Approved
0.7891	Intermediate Similarity	NPD1357	Approved
0.7883	Intermediate Similarity	NPD6653	Approved
0.7872	Intermediate Similarity	NPD8166	Discontinued
0.7869	Intermediate Similarity	NPD2684	Approved
0.7846	Intermediate Similarity	NPD1535	Discovery
0.7829	Intermediate Similarity	NPD1778	Approved
0.782	Intermediate Similarity	NPD5647	Approved
0.781	Intermediate Similarity	NPD555	Phase 2
0.7803	Intermediate Similarity	NPD1283	Approved
0.7786	Intermediate Similarity	NPD1481	Phase 2
0.7769	Intermediate Similarity	NPD3496	Discontinued
0.7769	Intermediate Similarity	NPD3847	Discontinued
0.776	Intermediate Similarity	NPD7843	Approved
0.7748	Intermediate Similarity	NPD6234	Discontinued
0.7746	Intermediate Similarity	NPD4628	Phase 3
0.7721	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7717	Intermediate Similarity	NPD7157	Approved
0.7714	Intermediate Similarity	NPD2935	Discontinued
0.771	Intermediate Similarity	NPD3705	Approved
0.7705	Intermediate Similarity	NPD3134	Approved
0.7692	Intermediate Similarity	NPD4626	Approved
0.7692	Intermediate Similarity	NPD6190	Approved
0.7687	Intermediate Similarity	NPD3455	Phase 2
0.7687	Intermediate Similarity	NPD258	Approved
0.7687	Intermediate Similarity	NPD257	Approved
0.7674	Intermediate Similarity	NPD9545	Approved
0.7664	Intermediate Similarity	NPD2674	Phase 3
0.7664	Intermediate Similarity	NPD259	Phase 1
0.7661	Intermediate Similarity	NPD3021	Approved
0.7661	Intermediate Similarity	NPD3022	Approved
0.7655	Intermediate Similarity	NPD3146	Approved
0.7655	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7652	Intermediate Similarity	NPD1608	Approved
0.7651	Intermediate Similarity	NPD1934	Approved
0.7616	Intermediate Similarity	NPD3882	Suspended
0.7616	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7615	Intermediate Similarity	NPD5691	Approved
0.7615	Intermediate Similarity	NPD5585	Approved
0.7609	Intermediate Similarity	NPD3620	Phase 2
0.7609	Intermediate Similarity	NPD2979	Phase 3
0.7609	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD4534	Discontinued
0.76	Intermediate Similarity	NPD2801	Approved
0.7589	Intermediate Similarity	NPD2438	Suspended
0.7589	Intermediate Similarity	NPD2239	Approved
0.7589	Intermediate Similarity	NPD2240	Approved
0.7576	Intermediate Similarity	NPD1281	Approved
0.7574	Intermediate Similarity	NPD2614	Approved
0.7559	Intermediate Similarity	NPD1241	Discontinued
0.755	Intermediate Similarity	NPD3817	Phase 2
0.7535	Intermediate Similarity	NPD7266	Discontinued
0.7533	Intermediate Similarity	NPD37	Approved
0.75	Intermediate Similarity	NPD3687	Approved
0.75	Intermediate Similarity	NPD2653	Approved
0.75	Intermediate Similarity	NPD9569	Approved
0.75	Intermediate Similarity	NPD3686	Approved
0.75	Intermediate Similarity	NPD4966	Approved
0.75	Intermediate Similarity	NPD4965	Approved
0.75	Intermediate Similarity	NPD4967	Phase 2
0.7483	Intermediate Similarity	NPD5958	Discontinued
0.7483	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7482	Intermediate Similarity	NPD1613	Approved
0.7482	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7481	Intermediate Similarity	NPD2797	Approved
0.7481	Intermediate Similarity	NPD1651	Approved
0.748	Intermediate Similarity	NPD5535	Approved
0.7464	Intermediate Similarity	NPD3144	Approved
0.7464	Intermediate Similarity	NPD3145	Approved
0.7458	Intermediate Similarity	NPD9296	Approved
0.745	Intermediate Similarity	NPD3111	Phase 1
0.7445	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7424	Intermediate Similarity	NPD17	Approved
0.7419	Intermediate Similarity	NPD7199	Phase 2
0.741	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7228	Approved
0.7388	Intermediate Similarity	NPD9717	Approved
0.7383	Intermediate Similarity	NPD1653	Approved
0.7372	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD454	Approved
0.7368	Intermediate Similarity	NPD1006	Clinical (unspecified phase)
0.7361	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD290	Approved
0.7357	Intermediate Similarity	NPD1558	Phase 1
0.7353	Intermediate Similarity	NPD987	Approved
0.7351	Intermediate Similarity	NPD6385	Approved
0.7351	Intermediate Similarity	NPD6386	Approved
0.7347	Intermediate Similarity	NPD1511	Approved
0.7343	Intermediate Similarity	NPD2531	Phase 2
0.7343	Intermediate Similarity	NPD6032	Approved
0.7343	Intermediate Similarity	NPD4477	Approved
0.7343	Intermediate Similarity	NPD1501	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD4476	Approved
0.7338	Intermediate Similarity	NPD3268	Approved
0.7333	Intermediate Similarity	NPD4359	Approved
0.7325	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD7097	Phase 1
0.7315	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD8127	Discontinued
0.7308	Intermediate Similarity	NPD6671	Approved
0.7305	Intermediate Similarity	NPD274	Approved
0.7305	Intermediate Similarity	NPD1933	Approved
0.7305	Intermediate Similarity	NPD275	Approved
0.7286	Intermediate Similarity	NPD8032	Phase 2
0.7286	Intermediate Similarity	NPD6663	Approved
0.7285	Intermediate Similarity	NPD7028	Phase 2
0.7279	Intermediate Similarity	NPD196	Phase 1
0.7278	Intermediate Similarity	NPD6166	Phase 2
0.7278	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD2799	Discontinued
0.7266	Intermediate Similarity	NPD9536	Phase 1
0.7266	Intermediate Similarity	NPD9537	Phase 1
0.7261	Intermediate Similarity	NPD6232	Discontinued
0.7259	Intermediate Similarity	NPD9269	Phase 2
0.7252	Intermediate Similarity	NPD9493	Approved
0.725	Intermediate Similarity	NPD7054	Approved
0.7248	Intermediate Similarity	NPD1512	Approved
0.7246	Intermediate Similarity	NPD5736	Approved
0.7236	Intermediate Similarity	NPD291	Approved
0.7234	Intermediate Similarity	NPD4140	Approved
0.7231	Intermediate Similarity	NPD2629	Approved
0.723	Intermediate Similarity	NPD6799	Approved
0.7226	Intermediate Similarity	NPD6362	Approved
0.7226	Intermediate Similarity	NPD1203	Approved
0.7222	Intermediate Similarity	NPD9570	Approved
0.7222	Intermediate Similarity	NPD7685	Pre-registration
0.7219	Intermediate Similarity	NPD824	Approved
0.7214	Intermediate Similarity	NPD411	Approved
0.7209	Intermediate Similarity	NPD821	Approved
0.7206	Intermediate Similarity	NPD2982	Phase 2
0.7206	Intermediate Similarity	NPD2983	Phase 2
0.7206	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7472	Approved
0.7205	Intermediate Similarity	NPD7074	Phase 3
0.7194	Intermediate Similarity	NPD6832	Phase 2
0.7194	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD2976	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD3060	Approved
0.7188	Intermediate Similarity	NPD3818	Discontinued
0.7185	Intermediate Similarity	NPD422	Phase 1
0.7183	Intermediate Similarity	NPD4340	Discontinued
0.7178	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD6584	Phase 3
0.7172	Intermediate Similarity	NPD6004	Phase 3
0.7172	Intermediate Similarity	NPD5762	Approved
0.7172	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD5763	Approved
0.7172	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7172	Intermediate Similarity	NPD6002	Phase 3
0.7172	Intermediate Similarity	NPD6005	Phase 3
0.7153	Intermediate Similarity	NPD7033	Discontinued
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	NPD6398	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5163	Phase 2
0.7143	Intermediate Similarity	NPD5844	Phase 1
0.7143	Intermediate Similarity	NPD968	Approved
0.7143	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD6273	Approved
0.7132	Intermediate Similarity	NPD2981	Phase 2
0.7125	Intermediate Similarity	NPD7473	Discontinued
0.7124	Intermediate Similarity	NPD6873	Phase 2
0.7123	Intermediate Similarity	NPD7596	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD3018	Phase 2
0.7115	Intermediate Similarity	NPD7075	Discontinued
0.7105	Intermediate Similarity	NPD3866	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD7458	Discontinued
0.7103	Intermediate Similarity	NPD2161	Phase 2
0.7099	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD2354	Approved
0.7092	Intermediate Similarity	NPD3764	Approved
0.7091	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD2821	Approved
0.7075	Intermediate Similarity	NPD4162	Approved
0.7075	Intermediate Similarity	NPD4236	Phase 3
0.7075	Intermediate Similarity	NPD4237	Approved
0.7067	Intermediate Similarity	NPD2534	Approved

Structure

CID280767 OpenBabel06191716092D 22 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 10.5000 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 -3.4641 10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 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 0.8660 2.5000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 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 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 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 4.5000 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 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16680208
ChEMBL	CHEMBL227612
ZINC

Physicochemical Properties

Molecular Weight:	308.20
ALogP:	-2.1711
MLogP:	3
XLogP:	4.923
# Rotatable Bonds:	15
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	22

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