NPASS Natural Product

Natural Product: NPC96692

Natural Product ID:	NPC96692
Common Name:	Marianin B
IUPAC Name:	1-[2-hydroxy-6-methyl-4-(3-methylbut-2-enoxy)phenyl]-3,3-dimethylpent-4-en-1-one
Synonyms:	Marianin B
Molecular Formula:	C19H26O3
Standard InCHIKey:	XYMSBGDYSHOQMQ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H26O3/c1-7-19(5,6)12-17(21)18-14(4)10-15(11-16(18)20)22-9-8-13(2)3/h7-8,10-11,20H,1,9,12H2,2-6H3
Canonical SMILES:	C=CC(CC(=O)c1c(C)cc(cc1O)OCC=C(C)C)(C)C
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
NPO19902	Mariannaea camptospora	Species	Nectriaceae	Eukaryota				PMID[21488655]

Biological Activity

Activity Type	# Activity
IC50	2
MIC	1

Activity Type	# Activity
Cell Line	2
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	=	30	ug/ml	21488655
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	21488655
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	100000	nM	21488655

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 NPC96692 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	248
0.1-0.2	1210
0.2-0.3	2186
0.3-0.4	5331
0.4-0.5	7875
0.5-0.6	2551
0.6-0.7	4177
0.7-0.8	4546
0.8-0.85	1809
0.85-0.9	905
0.9-0.95	51
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.927	High Similarity	NPC242712
0.922	High Similarity	NPC310340
0.922	High Similarity	NPC472006
0.9214	High Similarity	NPC1704
0.9214	High Similarity	NPC67650
0.9203	High Similarity	NPC187826
0.9197	High Similarity	NPC144027
0.9197	High Similarity	NPC236974
0.9191	High Similarity	NPC203817
0.9167	High Similarity	NPC35150
0.9167	High Similarity	NPC106328
0.9149	High Similarity	NPC49108
0.9149	High Similarity	NPC474385
0.9097	High Similarity	NPC300988
0.9097	High Similarity	NPC10990
0.9091	High Similarity	NPC312789
0.9091	High Similarity	NPC472034
0.9091	High Similarity	NPC134621
0.9085	High Similarity	NPC51106
0.9078	High Similarity	NPC275734
0.9078	High Similarity	NPC475730
0.9071	High Similarity	NPC57380
0.9071	High Similarity	NPC124269
0.9065	High Similarity	NPC240593
0.9065	High Similarity	NPC156910
0.9065	High Similarity	NPC470398
0.9065	High Similarity	NPC135837
0.9065	High Similarity	NPC470397
0.9048	High Similarity	NPC474843
0.9034	High Similarity	NPC471642
0.9034	High Similarity	NPC471641
0.9034	High Similarity	NPC240253
0.9034	High Similarity	NPC240622
0.9028	High Similarity	NPC130176
0.9028	High Similarity	NPC237208
0.9028	High Similarity	NPC107625
0.9028	High Similarity	NPC472033
0.9028	High Similarity	NPC99454
0.9021	High Similarity	NPC95123
0.9021	High Similarity	NPC66404
0.9021	High Similarity	NPC210425
0.9021	High Similarity	NPC280404
0.9021	High Similarity	NPC277426
0.9021	High Similarity	NPC86373
0.9021	High Similarity	NPC11700
0.9014	High Similarity	NPC250755
0.9007	High Similarity	NPC23257
0.9	High Similarity	NPC188879
0.9	High Similarity	NPC33144
0.9	High Similarity	NPC191835
0.9	High Similarity	NPC478200
0.8986	High Similarity	NPC210942
0.8986	High Similarity	NPC169990
0.898	High Similarity	NPC474417
0.898	High Similarity	NPC232645
0.898	High Similarity	NPC478148
0.898	High Similarity	NPC72958
0.898	High Similarity	NPC149526
0.8973	High Similarity	NPC97029
0.8973	High Similarity	NPC65589
0.8973	High Similarity	NPC471114
0.8973	High Similarity	NPC158338
0.8973	High Similarity	NPC100985
0.8973	High Similarity	NPC65775
0.8973	High Similarity	NPC97028
0.8973	High Similarity	NPC10027
0.8973	High Similarity	NPC288036
0.8966	High Similarity	NPC259632
0.8966	High Similarity	NPC210320
0.8966	High Similarity	NPC472036
0.8958	High Similarity	NPC117716
0.8958	High Similarity	NPC470674
0.8958	High Similarity	NPC470673
0.8958	High Similarity	NPC29577
0.8958	High Similarity	NPC311144
0.8958	High Similarity	NPC271288
0.8951	High Similarity	NPC469542
0.8951	High Similarity	NPC202981
0.8951	High Similarity	NPC325346
0.8951	High Similarity	NPC73028
0.8944	High Similarity	NPC284550
0.8944	High Similarity	NPC110228
0.8944	High Similarity	NPC478217
0.8944	High Similarity	NPC188243
0.8944	High Similarity	NPC6407
0.8944	High Similarity	NPC76445
0.8944	High Similarity	NPC129853
0.8944	High Similarity	NPC471587
0.8944	High Similarity	NPC313123
0.8944	High Similarity	NPC11056
0.8936	High Similarity	NPC470399
0.8936	High Similarity	NPC472368
0.8936	High Similarity	NPC131130
0.8933	High Similarity	NPC272196
0.8929	High Similarity	NPC240147
0.8929	High Similarity	NPC121243
0.8929	High Similarity	NPC70380
0.8929	High Similarity	NPC476333
0.8929	High Similarity	NPC174999
0.8929	High Similarity	NPC472367
0.8929	High Similarity	NPC473391
0.8929	High Similarity	NPC472364
0.8926	High Similarity	NPC67396
0.8921	High Similarity	NPC182496
0.8921	High Similarity	NPC180905
0.8919	High Similarity	NPC474993
0.8919	High Similarity	NPC207624
0.8919	High Similarity	NPC154683
0.8919	High Similarity	NPC87708
0.8919	High Similarity	NPC40356
0.8913	High Similarity	NPC10971
0.8912	High Similarity	NPC60413
0.8912	High Similarity	NPC158866
0.8912	High Similarity	NPC227122
0.8912	High Similarity	NPC321896
0.8912	High Similarity	NPC476185
0.8904	High Similarity	NPC256672
0.8904	High Similarity	NPC7025
0.8904	High Similarity	NPC73411
0.8904	High Similarity	NPC215711
0.8904	High Similarity	NPC27221
0.8904	High Similarity	NPC37139
0.8897	High Similarity	NPC24136
0.8897	High Similarity	NPC299011
0.8897	High Similarity	NPC196114
0.8897	High Similarity	NPC187282
0.8897	High Similarity	NPC290133
0.8889	High Similarity	NPC113770
0.8881	High Similarity	NPC105648
0.8881	High Similarity	NPC469579
0.8873	High Similarity	NPC225153
0.8873	High Similarity	NPC472366
0.8873	High Similarity	NPC137009
0.8873	High Similarity	NPC139554
0.8873	High Similarity	NPC20709
0.8873	High Similarity	NPC222342
0.8873	High Similarity	NPC265871
0.8873	High Similarity	NPC274784
0.8873	High Similarity	NPC316480
0.8873	High Similarity	NPC140890
0.8873	High Similarity	NPC150648
0.8873	High Similarity	NPC329203
0.8873	High Similarity	NPC310135
0.8867	High Similarity	NPC24640
0.8865	High Similarity	NPC94248
0.8865	High Similarity	NPC228661
0.8865	High Similarity	NPC212693
0.8859	High Similarity	NPC329844
0.8857	High Similarity	NPC60667
0.8851	High Similarity	NPC473131
0.8851	High Similarity	NPC470675
0.8851	High Similarity	NPC58668
0.8851	High Similarity	NPC115324
0.8851	High Similarity	NPC23668
0.8851	High Similarity	NPC193976
0.8851	High Similarity	NPC106372
0.8851	High Similarity	NPC305965
0.8849	High Similarity	NPC28753
0.8849	High Similarity	NPC223457
0.8849	High Similarity	NPC18877
0.8849	High Similarity	NPC204960
0.8849	High Similarity	NPC159623
0.8849	High Similarity	NPC20560
0.8849	High Similarity	NPC294593
0.8849	High Similarity	NPC82225
0.8849	High Similarity	NPC144051
0.8844	High Similarity	NPC473978
0.8844	High Similarity	NPC6923
0.8844	High Similarity	NPC291049
0.8844	High Similarity	NPC233267
0.8844	High Similarity	NPC474052
0.8841	High Similarity	NPC475589
0.8841	High Similarity	NPC473584
0.8841	High Similarity	NPC31872
0.8836	High Similarity	NPC22005
0.8836	High Similarity	NPC77903
0.8836	High Similarity	NPC17101
0.8836	High Similarity	NPC308200
0.8836	High Similarity	NPC7943
0.8836	High Similarity	NPC123202
0.8828	High Similarity	NPC184649
0.8828	High Similarity	NPC476055
0.8828	High Similarity	NPC303185
0.8824	High Similarity	NPC186098
0.8824	High Similarity	NPC80694
0.8819	High Similarity	NPC228504
0.8819	High Similarity	NPC471643
0.8819	High Similarity	NPC227579
0.8819	High Similarity	NPC471639
0.8819	High Similarity	NPC324436
0.8819	High Similarity	NPC125855
0.8819	High Similarity	NPC223500
0.8819	High Similarity	NPC177354
0.8819	High Similarity	NPC167624
0.8819	High Similarity	NPC107572
0.8819	High Similarity	NPC64915
0.8819	High Similarity	NPC220998
0.8819	High Similarity	NPC166934
0.8819	High Similarity	NPC84266
0.8819	High Similarity	NPC265040

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96692 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	280
0.1-0.2	962
0.2-0.3	1494
0.3-0.4	2418
0.4-0.5	2044
0.5-0.6	1161
0.6-0.7	591
0.7-0.8	167
0.8-0.85	29
0.85-0.9	15
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8803	High Similarity	NPD970	Clinical (unspecified phase)
0.8733	High Similarity	NPD7819	Suspended
0.8732	High Similarity	NPD1550	Clinical (unspecified phase)
0.8732	High Similarity	NPD1552	Clinical (unspecified phase)
0.8705	High Similarity	NPD1240	Approved
0.8699	High Similarity	NPD4378	Clinical (unspecified phase)
0.8671	High Similarity	NPD1549	Phase 2
0.8662	High Similarity	NPD2796	Approved
0.8609	High Similarity	NPD2393	Clinical (unspecified phase)
0.8592	High Similarity	NPD1510	Phase 2
0.8582	High Similarity	NPD1607	Approved
0.8571	High Similarity	NPD2534	Approved
0.8571	High Similarity	NPD2532	Approved
0.8571	High Similarity	NPD2533	Approved
0.8543	High Similarity	NPD1934	Approved
0.8483	Intermediate Similarity	NPD2800	Approved
0.8431	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8411	Intermediate Similarity	NPD6599	Discontinued
0.8403	Intermediate Similarity	NPD6100	Approved
0.8403	Intermediate Similarity	NPD6099	Approved
0.8397	Intermediate Similarity	NPD6959	Discontinued
0.8378	Intermediate Similarity	NPD1511	Approved
0.8377	Intermediate Similarity	NPD3882	Suspended
0.8366	Intermediate Similarity	NPD2801	Approved
0.8322	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8299	Intermediate Similarity	NPD3750	Approved
0.8267	Intermediate Similarity	NPD1512	Approved
0.8255	Intermediate Similarity	NPD6799	Approved
0.8235	Intermediate Similarity	NPD7411	Suspended
0.8205	Intermediate Similarity	NPD7075	Discontinued
0.8194	Intermediate Similarity	NPD6651	Approved
0.817	Intermediate Similarity	NPD4380	Phase 2
0.8129	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD6166	Phase 2
0.8125	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8089	Intermediate Similarity	NPD3749	Approved
0.8089	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD3817	Phase 2
0.8042	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1551	Phase 2
0.8025	Intermediate Similarity	NPD7768	Phase 2
0.8012	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6232	Discontinued
0.7973	Intermediate Similarity	NPD2344	Approved
0.7963	Intermediate Similarity	NPD7473	Discontinued
0.7959	Intermediate Similarity	NPD3748	Approved
0.7949	Intermediate Similarity	NPD6801	Discontinued
0.7933	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD4628	Phase 3
0.7927	Intermediate Similarity	NPD7074	Phase 3
0.7914	Intermediate Similarity	NPD3818	Discontinued
0.7905	Intermediate Similarity	NPD2935	Discontinued
0.7875	Intermediate Similarity	NPD5494	Approved
0.7867	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7867	Intermediate Similarity	NPD1243	Approved
0.7866	Intermediate Similarity	NPD7054	Approved
0.7838	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD7472	Approved
0.7799	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD5710	Approved
0.7778	Intermediate Similarity	NPD5711	Approved
0.7771	Intermediate Similarity	NPD6797	Phase 2
0.7763	Intermediate Similarity	NPD2309	Approved
0.7758	Intermediate Similarity	NPD5844	Phase 1
0.7758	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD3226	Approved
0.7742	Intermediate Similarity	NPD920	Approved
0.773	Intermediate Similarity	NPD9717	Approved
0.7727	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD7251	Discontinued
0.7725	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7718	Intermediate Similarity	NPD2799	Discontinued
0.7687	Intermediate Similarity	NPD943	Approved
0.7679	Intermediate Similarity	NPD7808	Phase 3
0.7679	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD5953	Discontinued
0.7662	Intermediate Similarity	NPD7390	Discontinued
0.766	Intermediate Similarity	NPD422	Phase 1
0.766	Intermediate Similarity	NPD1610	Phase 2
0.7655	Intermediate Similarity	NPD4908	Phase 1
0.7643	Intermediate Similarity	NPD1778	Approved
0.7635	Intermediate Similarity	NPD230	Phase 1
0.7632	Intermediate Similarity	NPD2654	Approved
0.7628	Intermediate Similarity	NPD5403	Approved
0.7626	Intermediate Similarity	NPD9545	Approved
0.7625	Intermediate Similarity	NPD5402	Approved
0.7622	Intermediate Similarity	NPD3926	Phase 2
0.7619	Intermediate Similarity	NPD6559	Discontinued
0.7616	Intermediate Similarity	NPD2346	Discontinued
0.7613	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD1608	Approved
0.7606	Intermediate Similarity	NPD3972	Approved
0.7603	Intermediate Similarity	NPD4625	Phase 3
0.7593	Intermediate Similarity	NPD919	Approved
0.7574	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1203	Approved
0.7562	Intermediate Similarity	NPD1465	Phase 2
0.7552	Intermediate Similarity	NPD4749	Approved
0.7551	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD411	Approved
0.7545	Intermediate Similarity	NPD7286	Phase 2
0.7535	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD1201	Approved
0.7534	Intermediate Similarity	NPD6832	Phase 2
0.7517	Intermediate Similarity	NPD447	Suspended
0.7517	Intermediate Similarity	NPD2798	Approved
0.7517	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1247	Approved
0.75	Intermediate Similarity	NPD5401	Approved
0.75	Intermediate Similarity	NPD1548	Phase 1
0.7482	Intermediate Similarity	NPD9493	Approved
0.7452	Intermediate Similarity	NPD6273	Approved
0.7448	Intermediate Similarity	NPD2797	Approved
0.7432	Intermediate Similarity	NPD3268	Approved
0.7412	Intermediate Similarity	NPD6104	Discontinued
0.74	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7396	Intermediate Similarity	NPD1729	Discontinued
0.7394	Intermediate Similarity	NPD7199	Phase 2
0.7394	Intermediate Similarity	NPD4626	Approved
0.7394	Intermediate Similarity	NPD17	Approved
0.7391	Intermediate Similarity	NPD1241	Discontinued
0.7368	Intermediate Similarity	NPD7033	Discontinued
0.7357	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD7003	Approved
0.7353	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7229	Phase 3
0.7347	Intermediate Similarity	NPD9494	Approved
0.7333	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD1470	Approved
0.7324	Intermediate Similarity	NPD4196	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD5691	Approved
0.7315	Intermediate Similarity	NPD2313	Discontinued
0.7312	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD4288	Approved
0.7296	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1019	Discontinued
0.7278	Intermediate Similarity	NPD3751	Discontinued
0.7273	Intermediate Similarity	NPD1471	Phase 3
0.726	Intermediate Similarity	NPD1876	Approved
0.726	Intermediate Similarity	NPD6696	Suspended
0.7247	Intermediate Similarity	NPD4360	Phase 2
0.7247	Intermediate Similarity	NPD4363	Phase 3
0.7246	Intermediate Similarity	NPD3787	Discontinued
0.7239	Intermediate Similarity	NPD5761	Phase 2
0.7239	Intermediate Similarity	NPD5760	Phase 2
0.7232	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD2861	Phase 2
0.7222	Intermediate Similarity	NPD3496	Discontinued
0.7219	Intermediate Similarity	NPD4060	Phase 1
0.7219	Intermediate Similarity	NPD1613	Approved
0.7219	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4477	Approved
0.7208	Intermediate Similarity	NPD5406	Approved
0.7208	Intermediate Similarity	NPD5404	Approved
0.7208	Intermediate Similarity	NPD4476	Approved
0.7208	Intermediate Similarity	NPD5405	Approved
0.7208	Intermediate Similarity	NPD5408	Approved
0.7207	Intermediate Similarity	NPD4361	Phase 2
0.7207	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7458	Discontinued
0.7203	Intermediate Similarity	NPD1651	Approved
0.72	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3764	Approved
0.72	Intermediate Similarity	NPD1296	Phase 2
0.7195	Intermediate Similarity	NPD2296	Approved
0.7181	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD5124	Phase 1
0.716	Intermediate Similarity	NPD2403	Approved
0.7152	Intermediate Similarity	NPD8032	Phase 2
0.7143	Intermediate Similarity	NPD4308	Phase 3
0.7143	Intermediate Similarity	NPD1283	Approved
0.7133	Intermediate Similarity	NPD3027	Phase 3
0.7126	Intermediate Similarity	NPD8312	Approved
0.7126	Intermediate Similarity	NPD8313	Approved
0.7119	Intermediate Similarity	NPD4287	Approved
0.7114	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD3140	Approved
0.7105	Intermediate Similarity	NPD3142	Approved
0.7102	Intermediate Similarity	NPD8434	Phase 2
0.7095	Intermediate Similarity	NPD3266	Approved
0.7095	Intermediate Similarity	NPD3267	Approved
0.7076	Intermediate Similarity	NPD7177	Discontinued
0.7073	Intermediate Similarity	NPD6279	Approved
0.7073	Intermediate Similarity	NPD37	Approved
0.7073	Intermediate Similarity	NPD6280	Approved
0.7066	Intermediate Similarity	NPD6234	Discontinued
0.7059	Intermediate Similarity	NPD6355	Discontinued
0.7051	Intermediate Similarity	NPD6002	Phase 3
0.7051	Intermediate Similarity	NPD6004	Phase 3
0.7051	Intermediate Similarity	NPD6005	Phase 3
0.7051	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD6003	Clinical (unspecified phase)

Structure

CID96692 OpenBabel06191715432D 22 22 0 0 0 0 0 0 0 0999 V2000 2.5981 3.5000 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 -5.1962 -3.0000 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 2.2321 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -0.8660 -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 -4.3301 -2.5000 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 -1.7321 -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 0.8660 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 1.7321 2.0000 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 1.7321 0.0000 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 1 7 2 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53262702
ChEMBL	CHEMBL1783111
ZINC

Physicochemical Properties

Molecular Weight:	302.19
ALogP:	2.9881
MLogP:	3.22
XLogP:	4.785
# Rotatable Bonds:	13
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	22

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