NPASS Natural Product

Natural Product: NPC135522

Natural Product ID:	NPC135522
Common Name:	Emericellin
IUPAC Name:	8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-5-(3-methylbut-2-enyl)xanthen-9-one
Synonyms:	Emericellin
Molecular Formula:	C25H28O5
Standard InCHIKey:	JZHBEPYIKRDWBE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19(27)22-23(28)21-18(13-26)24(29-11-10-15(3)4)16(5)12-20(21)30-25(17)22/h6,8-10,12,26-27H,7,11,13H2,1-5H3
Canonical SMILES:	OCc1c(OCC=C(C)C)c(C)cc2c1c(=O)c1c(o2)c(CC=C(C)C)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0001271 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO27885.1	Aspergillus nidulans var. acristatus	Varieties	Aspergillaceae	Eukaryota				PMID[16872131]

Biological Activity

Activity Type	# Activity
Kd	1
Ki	1

Activity Type	# Activity
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ki	=	137.3	nM	18458131
NPT2	Others	Unspecified		Kd	=	6.8	nM	19029321

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 NPC135522 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	283
0.1-0.2	1203
0.2-0.3	2081
0.3-0.4	5296
0.4-0.5	7856
0.5-0.6	2599
0.6-0.7	3746
0.7-0.8	4388
0.8-0.85	2078
0.85-0.9	1231
0.9-0.95	121
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9733	High Similarity	NPC186113
0.9589	High Similarity	NPC71055
0.9542	High Similarity	NPC473961
0.9536	High Similarity	NPC44199
0.953	High Similarity	NPC474843
0.9527	High Similarity	NPC202595
0.9527	High Similarity	NPC227122
0.94	High Similarity	NPC281272
0.9392	High Similarity	NPC5537
0.9338	High Similarity	NPC95842
0.9338	High Similarity	NPC280530
0.9338	High Similarity	NPC178964
0.9333	High Similarity	NPC72958
0.9333	High Similarity	NPC232645
0.9329	High Similarity	NPC266499
0.9299	High Similarity	NPC225419
0.9272	High Similarity	NPC154683
0.9272	High Similarity	NPC87708
0.9272	High Similarity	NPC40356
0.9267	High Similarity	NPC37348
0.9262	High Similarity	NPC37135
0.9262	High Similarity	NPC186397
0.9257	High Similarity	NPC469758
0.9231	High Similarity	NPC197168
0.9226	High Similarity	NPC474187
0.9211	High Similarity	NPC210942
0.9211	High Similarity	NPC169990
0.9205	High Similarity	NPC474417
0.9205	High Similarity	NPC149526
0.9205	High Similarity	NPC39819
0.9205	High Similarity	NPC478148
0.92	High Similarity	NPC288036
0.92	High Similarity	NPC97028
0.92	High Similarity	NPC65589
0.92	High Similarity	NPC97029
0.92	High Similarity	NPC158338
0.92	High Similarity	NPC223988
0.92	High Similarity	NPC100985
0.9195	High Similarity	NPC308200
0.9189	High Similarity	NPC469764
0.9182	High Similarity	NPC241874
0.9182	High Similarity	NPC474004
0.9172	High Similarity	NPC25361
0.9161	High Similarity	NPC119224
0.9161	High Similarity	NPC475886
0.9161	High Similarity	NPC474287
0.9156	High Similarity	NPC217677
0.9156	High Similarity	NPC165977
0.915	High Similarity	NPC166054
0.915	High Similarity	NPC55662
0.9145	High Similarity	NPC273483
0.9139	High Similarity	NPC255641
0.9139	High Similarity	NPC147735
0.9139	High Similarity	NPC294646
0.9139	High Similarity	NPC290954
0.9133	High Similarity	NPC27221
0.9133	High Similarity	NPC256672
0.9133	High Similarity	NPC7025
0.9133	High Similarity	NPC39195
0.9133	High Similarity	NPC145467
0.9128	High Similarity	NPC187282
0.9128	High Similarity	NPC24136
0.9128	High Similarity	NPC472629
0.9128	High Similarity	NPC290133
0.9114	High Similarity	NPC178173
0.9108	High Similarity	NPC236132
0.9108	High Similarity	NPC207690
0.9108	High Similarity	NPC7483
0.9103	High Similarity	NPC475883
0.9103	High Similarity	NPC32694
0.9103	High Similarity	NPC474186
0.9103	High Similarity	NPC474351
0.9103	High Similarity	NPC66288
0.9097	High Similarity	NPC329091
0.9097	High Similarity	NPC85121
0.9091	High Similarity	NPC142339
0.9085	High Similarity	NPC193200
0.9085	High Similarity	NPC477691
0.9085	High Similarity	NPC329844
0.9079	High Similarity	NPC470569
0.9073	High Similarity	NPC471114
0.9073	High Similarity	NPC70764
0.9073	High Similarity	NPC10027
0.9073	High Similarity	NPC65775
0.9067	High Similarity	NPC7943
0.9067	High Similarity	NPC123202
0.9067	High Similarity	NPC22005
0.906	High Similarity	NPC124780
0.906	High Similarity	NPC271288
0.906	High Similarity	NPC311144
0.906	High Similarity	NPC87486
0.906	High Similarity	NPC470890
0.9054	High Similarity	NPC310340
0.9048	High Similarity	NPC145673
0.9045	High Similarity	NPC470694
0.9045	High Similarity	NPC229632
0.9045	High Similarity	NPC472402
0.9038	High Similarity	NPC14353
0.9038	High Similarity	NPC228785
0.9038	High Similarity	NPC45146
0.9038	High Similarity	NPC321399
0.9038	High Similarity	NPC470810
0.9038	High Similarity	NPC471976
0.9038	High Similarity	NPC56085
0.9038	High Similarity	NPC235018
0.9038	High Similarity	NPC143050
0.9032	High Similarity	NPC282390
0.9032	High Similarity	NPC236796
0.9032	High Similarity	NPC281137
0.9032	High Similarity	NPC246647
0.9032	High Similarity	NPC196448
0.9032	High Similarity	NPC96342
0.9032	High Similarity	NPC164110
0.9032	High Similarity	NPC212967
0.902	High Similarity	NPC217447
0.902	High Similarity	NPC175978
0.902	High Similarity	NPC473967
0.902	High Similarity	NPC477690
0.9013	High Similarity	NPC471115
0.9013	High Similarity	NPC472633
0.9013	High Similarity	NPC325983
0.9013	High Similarity	NPC101957
0.9013	High Similarity	NPC120105
0.9013	High Similarity	NPC29777
0.9013	High Similarity	NPC470568
0.9	High Similarity	NPC300540
0.9	High Similarity	NPC299011
0.9	High Similarity	NPC196114
0.8994	High Similarity	NPC37870
0.8993	High Similarity	NPC113770
0.8987	High Similarity	NPC270837
0.8987	High Similarity	NPC220313
0.8981	High Similarity	NPC18380
0.8981	High Similarity	NPC61010
0.8981	High Similarity	NPC40491
0.8981	High Similarity	NPC3629
0.8981	High Similarity	NPC278052
0.8974	High Similarity	NPC210459
0.8974	High Similarity	NPC100123
0.8974	High Similarity	NPC324736
0.8968	High Similarity	NPC164427
0.8968	High Similarity	NPC146211
0.8968	High Similarity	NPC180924
0.8961	High Similarity	NPC89474
0.8954	High Similarity	NPC470675
0.8954	High Similarity	NPC473131
0.8954	High Similarity	NPC46564
0.8954	High Similarity	NPC207346
0.8954	High Similarity	NPC258249
0.8947	High Similarity	NPC233267
0.8947	High Similarity	NPC329933
0.8947	High Similarity	NPC269420
0.8947	High Similarity	NPC291049
0.894	High Similarity	NPC245584
0.894	High Similarity	NPC34802
0.894	High Similarity	NPC289042
0.894	High Similarity	NPC56433
0.894	High Similarity	NPC118027
0.894	High Similarity	NPC312929
0.894	High Similarity	NPC126767
0.894	High Similarity	NPC10990
0.894	High Similarity	NPC300988
0.894	High Similarity	NPC190648
0.8938	High Similarity	NPC477154
0.8938	High Similarity	NPC6588
0.8938	High Similarity	NPC117854
0.8933	High Similarity	NPC303185
0.8933	High Similarity	NPC224714
0.8933	High Similarity	NPC184649
0.8931	High Similarity	NPC473286
0.8931	High Similarity	NPC472450
0.8931	High Similarity	NPC275780
0.8931	High Similarity	NPC239752
0.8931	High Similarity	NPC326520
0.8926	High Similarity	NPC328164
0.8926	High Similarity	NPC265040
0.8926	High Similarity	NPC40833
0.8926	High Similarity	NPC148757
0.8926	High Similarity	NPC76372
0.8926	High Similarity	NPC37496
0.8926	High Similarity	NPC169479
0.8926	High Similarity	NPC161506
0.8926	High Similarity	NPC296917
0.8926	High Similarity	NPC324134
0.8926	High Similarity	NPC10937
0.8926	High Similarity	NPC76338
0.8926	High Similarity	NPC306829
0.8926	High Similarity	NPC84266
0.8926	High Similarity	NPC73028
0.8926	High Similarity	NPC227579
0.8926	High Similarity	NPC64915
0.8926	High Similarity	NPC324436
0.8926	High Similarity	NPC125855
0.8926	High Similarity	NPC220998
0.8926	High Similarity	NPC223500
0.8926	High Similarity	NPC167624
0.8926	High Similarity	NPC107572
0.8926	High Similarity	NPC78
0.8926	High Similarity	NPC166482
0.8926	High Similarity	NPC194432

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC135522 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	295
0.1-0.2	916
0.2-0.3	1400
0.3-0.4	2452
0.4-0.5	2094
0.5-0.6	1184
0.6-0.7	568
0.7-0.8	192
0.8-0.85	45
0.85-0.9	15
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8861	High Similarity	NPD6959	Discontinued
0.8839	High Similarity	NPD7819	Suspended
0.8839	High Similarity	NPD2393	Clinical (unspecified phase)
0.8808	High Similarity	NPD4378	Clinical (unspecified phase)
0.8599	High Similarity	NPD2801	Approved
0.8591	High Similarity	NPD1552	Clinical (unspecified phase)
0.8591	High Similarity	NPD1550	Clinical (unspecified phase)
0.8562	High Similarity	NPD2533	Approved
0.8562	High Similarity	NPD2532	Approved
0.8562	High Similarity	NPD2534	Approved
0.8544	High Similarity	NPD8443	Clinical (unspecified phase)
0.8537	High Similarity	NPD5844	Phase 1
0.8535	High Similarity	NPD1934	Approved
0.8533	High Similarity	NPD1549	Phase 2
0.8526	High Similarity	NPD4380	Phase 2
0.8467	Intermediate Similarity	NPD2346	Discontinued
0.8457	Intermediate Similarity	NPD6232	Discontinued
0.8447	Intermediate Similarity	NPD5494	Approved
0.8415	Intermediate Similarity	NPD7473	Discontinued
0.84	Intermediate Similarity	NPD2935	Discontinued
0.8383	Intermediate Similarity	NPD6559	Discontinued
0.8354	Intermediate Similarity	NPD7411	Suspended
0.8344	Intermediate Similarity	NPD3226	Approved
0.8333	Intermediate Similarity	NPD1510	Phase 2
0.8323	Intermediate Similarity	NPD7075	Discontinued
0.8323	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD1607	Approved
0.8301	Intermediate Similarity	NPD3750	Approved
0.8278	Intermediate Similarity	NPD2796	Approved
0.8261	Intermediate Similarity	NPD7768	Phase 2
0.8258	Intermediate Similarity	NPD1511	Approved
0.825	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6166	Phase 2
0.8242	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8242	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8212	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.821	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8199	Intermediate Similarity	NPD5402	Approved
0.8188	Intermediate Similarity	NPD1240	Approved
0.817	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8158	Intermediate Similarity	NPD1551	Phase 2
0.8153	Intermediate Similarity	NPD1512	Approved
0.8148	Intermediate Similarity	NPD3882	Suspended
0.8133	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8117	Intermediate Similarity	NPD2800	Approved
0.8108	Intermediate Similarity	NPD4625	Phase 3
0.8098	Intermediate Similarity	NPD3749	Approved
0.8095	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD6801	Discontinued
0.8063	Intermediate Similarity	NPD6599	Discontinued
0.8057	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8047	Intermediate Similarity	NPD7074	Phase 3
0.8039	Intermediate Similarity	NPD6100	Approved
0.8039	Intermediate Similarity	NPD6099	Approved
0.8036	Intermediate Similarity	NPD3818	Discontinued
0.8025	Intermediate Similarity	NPD7390	Discontinued
0.8012	Intermediate Similarity	NPD5711	Approved
0.8012	Intermediate Similarity	NPD5710	Approved
0.8012	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD7054	Approved
0.7975	Intermediate Similarity	NPD3817	Phase 2
0.7974	Intermediate Similarity	NPD2799	Discontinued
0.7974	Intermediate Similarity	NPD3748	Approved
0.7965	Intermediate Similarity	NPD8313	Approved
0.7965	Intermediate Similarity	NPD8312	Approved
0.7949	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7941	Intermediate Similarity	NPD7472	Approved
0.7933	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7911	Intermediate Similarity	NPD6799	Approved
0.7895	Intermediate Similarity	NPD6797	Phase 2
0.7885	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7849	Intermediate Similarity	NPD7251	Discontinued
0.7834	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD2313	Discontinued
0.7803	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD7808	Phase 3
0.78	Intermediate Similarity	NPD4908	Phase 1
0.7764	Intermediate Similarity	NPD5403	Approved
0.7764	Intermediate Similarity	NPD920	Approved
0.7747	Intermediate Similarity	NPD6776	Approved
0.7747	Intermediate Similarity	NPD6778	Approved
0.7747	Intermediate Similarity	NPD6781	Approved
0.7747	Intermediate Similarity	NPD6782	Approved
0.7747	Intermediate Similarity	NPD6780	Approved
0.7747	Intermediate Similarity	NPD6777	Approved
0.7747	Intermediate Similarity	NPD6779	Approved
0.774	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD1247	Approved
0.7722	Intermediate Similarity	NPD4628	Phase 3
0.7718	Intermediate Similarity	NPD1470	Approved
0.7697	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD1465	Phase 2
0.7697	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5408	Approved
0.7692	Intermediate Similarity	NPD5405	Approved
0.7692	Intermediate Similarity	NPD5406	Approved
0.7692	Intermediate Similarity	NPD5404	Approved
0.7688	Intermediate Similarity	NPD5953	Discontinued
0.7687	Intermediate Similarity	NPD1201	Approved
0.7687	Intermediate Similarity	NPD1610	Phase 2
0.7674	Intermediate Similarity	NPD7286	Phase 2
0.7663	Intermediate Similarity	NPD6823	Phase 2
0.7658	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD2344	Approved
0.764	Intermediate Similarity	NPD5401	Approved
0.764	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.764	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD6844	Discontinued
0.7636	Intermediate Similarity	NPD37	Approved
0.7622	Intermediate Similarity	NPD7435	Discontinued
0.7622	Intermediate Similarity	NPD7696	Phase 3
0.7622	Intermediate Similarity	NPD7697	Approved
0.7622	Intermediate Similarity	NPD7698	Approved
0.7616	Intermediate Similarity	NPD3751	Discontinued
0.7616	Intermediate Similarity	NPD2861	Phase 2
0.7613	Intermediate Similarity	NPD6651	Approved
0.7605	Intermediate Similarity	NPD4967	Phase 2
0.7605	Intermediate Similarity	NPD4965	Approved
0.7605	Intermediate Similarity	NPD4966	Approved
0.7597	Intermediate Similarity	NPD1613	Approved
0.7597	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD7229	Phase 3
0.7588	Intermediate Similarity	NPD3787	Discontinued
0.7586	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD4749	Approved
0.7582	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7581	Intermediate Similarity	NPD7871	Phase 2
0.7581	Intermediate Similarity	NPD7870	Phase 2
0.7576	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD4363	Phase 3
0.7569	Intermediate Similarity	NPD4360	Phase 2
0.7568	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7554	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1243	Approved
0.7531	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8150	Discontinued
0.7526	Intermediate Similarity	NPD7783	Phase 2
0.7526	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7515	Intermediate Similarity	NPD6234	Discontinued
0.75	Intermediate Similarity	NPD7003	Approved
0.7485	Intermediate Similarity	NPD6273	Approved
0.7484	Intermediate Similarity	NPD943	Approved
0.7483	Intermediate Similarity	NPD1651	Approved
0.7483	Intermediate Similarity	NPD1203	Approved
0.7473	Intermediate Similarity	NPD6535	Approved
0.7473	Intermediate Similarity	NPD6534	Approved
0.746	Intermediate Similarity	NPD7701	Phase 2
0.7453	Intermediate Similarity	NPD2309	Approved
0.7451	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD6832	Phase 2
0.7442	Intermediate Similarity	NPD3926	Phase 2
0.7436	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD5124	Phase 1
0.7436	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7434	Intermediate Similarity	NPD2798	Approved
0.7421	Intermediate Similarity	NPD8151	Discontinued
0.7417	Intermediate Similarity	NPD1283	Approved
0.7415	Intermediate Similarity	NPD1548	Phase 1
0.7414	Intermediate Similarity	NPD7228	Approved
0.7412	Intermediate Similarity	NPD919	Approved
0.7405	Intermediate Similarity	NPD4308	Phase 3
0.7386	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7382	Intermediate Similarity	NPD7874	Approved
0.7372	Intermediate Similarity	NPD2979	Phase 3
0.7372	Intermediate Similarity	NPD4060	Phase 1
0.7368	Intermediate Similarity	NPD2797	Approved
0.7355	Intermediate Similarity	NPD411	Approved
0.7355	Intermediate Similarity	NPD3268	Approved
0.7355	Intermediate Similarity	NPD3764	Approved
0.7351	Intermediate Similarity	NPD7699	Phase 2
0.7351	Intermediate Similarity	NPD7700	Phase 2
0.7344	Intermediate Similarity	NPD7801	Approved
0.7337	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD4288	Approved
0.7337	Intermediate Similarity	NPD4361	Phase 2
0.7333	Intermediate Similarity	NPD8434	Phase 2
0.7326	Intermediate Similarity	NPD7199	Phase 2
0.7325	Intermediate Similarity	NPD447	Suspended
0.732	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD4626	Approved
0.7314	Intermediate Similarity	NPD7177	Discontinued
0.7312	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1471	Phase 3
0.7303	Intermediate Similarity	NPD6696	Suspended
0.7296	Intermediate Similarity	NPD7033	Discontinued
0.7296	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD3027	Phase 3
0.7285	Intermediate Similarity	NPD9717	Approved
0.7278	Intermediate Similarity	NPD5761	Phase 2
0.7278	Intermediate Similarity	NPD5760	Phase 2
0.7267	Intermediate Similarity	NPD2424	Discontinued
0.725	Intermediate Similarity	NPD4477	Approved
0.725	Intermediate Similarity	NPD4476	Approved
0.7248	Intermediate Similarity	NPD5691	Approved
0.7247	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7458	Discontinued

Structure

NPC135522 OpenBabel07101718312D 30 32 0 0 0 0 0 0 0 0999 V2000 -1.7321 -3.0000 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 5.1962 -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 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 -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 -2.5981 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 4.3301 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 1.7321 3.0000 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 5.1962 0.0000 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 -0.0000 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 -1.7321 2.0000 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 0.8660 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 -0.0000 2.0000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 3.4641 2.0000 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 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 16 24 2 0 0 0 0 17 25 2 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5491812
ChEMBL	CHEMBL525537
ZINC

Physicochemical Properties

Molecular Weight:	408.19
ALogP:	2.6062
MLogP:	3.66
XLogP:	3.859
# Rotatable Bonds:	13
Polar Surface Area:	75.99
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	30

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