NPASS Natural Product

Natural Product: NPC160196

Natural Product ID:	NPC160196
Common Name:	Lespecyrtin E3
IUPAC Name:
Synonyms:	Lespecyrtin E3
Molecular Formula:	C30H34O5
Standard InCHIKey:	AJYSQFRTOQQIHC-CUNXSJBXSA-N
Standard InCHI:	InChI=1S/C30H34O5/c1-16(2)7-9-18-13-21-24(14-23(18)31)33-15-22-25-19-11-12-30(5,6)35-29(19)26(32)20(10-8-17(3)4)28(25)34-27(21)22/h7-8,11-14,22,27,31-32H,9-10,15H2,1-6H3/t22-,27-/m0/s1
Canonical SMILES:	CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1c1C=CC(Oc1c(c2CC=C(C)C)O)(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
NPO10080	Teucrium betonicum	Species	Lamiaceae	Eukaryota				UNPD*

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	=	400	nM	19102656

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 NPC160196 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	341
0.1-0.2	1195
0.2-0.3	2555
0.3-0.4	6251
0.4-0.5	6921
0.5-0.6	2596
0.6-0.7	4646
0.7-0.8	5053
0.8-0.85	887
0.85-0.9	375
0.9-0.95	63
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9863	High Similarity	NPC80918
0.9863	High Similarity	NPC188578
0.9653	High Similarity	NPC16269
0.9653	High Similarity	NPC21776
0.9583	High Similarity	NPC233980
0.9514	High Similarity	NPC469557
0.9444	High Similarity	NPC93323
0.9444	High Similarity	NPC280092
0.9444	High Similarity	NPC12641
0.9444	High Similarity	NPC50250
0.9444	High Similarity	NPC45257
0.9444	High Similarity	NPC63879
0.9392	High Similarity	NPC2745
0.9384	High Similarity	NPC474397
0.9384	High Similarity	NPC101376
0.9375	High Similarity	NPC85264
0.9375	High Similarity	NPC102044
0.9375	High Similarity	NPC47633
0.9329	High Similarity	NPC157783
0.9324	High Similarity	NPC195561
0.9324	High Similarity	NPC158784
0.931	High Similarity	NPC473108
0.9306	High Similarity	NPC2613
0.9306	High Similarity	NPC107161
0.9306	High Similarity	NPC475891
0.9306	High Similarity	NPC204347
0.9306	High Similarity	NPC59841
0.9262	High Similarity	NPC302915
0.9247	High Similarity	NPC221318
0.9241	High Similarity	NPC477616
0.9241	High Similarity	NPC258083
0.9236	High Similarity	NPC247291
0.9236	High Similarity	NPC265075
0.9205	High Similarity	NPC159922
0.92	High Similarity	NPC325860
0.9189	High Similarity	NPC212142
0.9189	High Similarity	NPC473876
0.9178	High Similarity	NPC473845
0.9178	High Similarity	NPC469795
0.9167	High Similarity	NPC254759
0.9167	High Similarity	NPC160283
0.9167	High Similarity	NPC184797
0.9167	High Similarity	NPC27495
0.9167	High Similarity	NPC259519
0.9167	High Similarity	NPC309124
0.9116	High Similarity	NPC90645
0.911	High Similarity	NPC474104
0.9103	High Similarity	NPC263261
0.9103	High Similarity	NPC87725
0.9103	High Similarity	NPC471389
0.9097	High Similarity	NPC245207
0.9097	High Similarity	NPC292882
0.9097	High Similarity	NPC232164
0.9097	High Similarity	NPC236306
0.9097	High Similarity	NPC260741
0.9097	High Similarity	NPC473739
0.9097	High Similarity	NPC319647
0.9097	High Similarity	NPC25966
0.9097	High Similarity	NPC32630
0.9097	High Similarity	NPC127218
0.9097	High Similarity	NPC70682
0.9054	High Similarity	NPC260397
0.9028	High Similarity	NPC103976
0.9028	High Similarity	NPC102904
0.9028	High Similarity	NPC176051
0.9028	High Similarity	NPC276490
0.9028	High Similarity	NPC474282
0.9028	High Similarity	NPC107551
0.9028	High Similarity	NPC326797
0.8986	High Similarity	NPC472457
0.8973	High Similarity	NPC71046
0.8973	High Similarity	NPC35216
0.8973	High Similarity	NPC311530
0.8966	High Similarity	NPC471388
0.8958	High Similarity	NPC234952
0.8958	High Similarity	NPC248727
0.8958	High Similarity	NPC18189
0.8958	High Similarity	NPC162659
0.8958	High Similarity	NPC227503
0.8958	High Similarity	NPC173660
0.8958	High Similarity	NPC230734
0.8958	High Similarity	NPC262585
0.8958	High Similarity	NPC265433
0.8958	High Similarity	NPC20829
0.8958	High Similarity	NPC474639
0.8958	High Similarity	NPC270456
0.8958	High Similarity	NPC126101
0.8926	High Similarity	NPC87794
0.8926	High Similarity	NPC211758
0.8926	High Similarity	NPC112251
0.8912	High Similarity	NPC323126
0.8912	High Similarity	NPC175838
0.8904	High Similarity	NPC198038
0.8904	High Similarity	NPC234568
0.8897	High Similarity	NPC477938
0.8897	High Similarity	NPC211549
0.8897	High Similarity	NPC35550
0.8889	High Similarity	NPC195022
0.8889	High Similarity	NPC474206
0.8889	High Similarity	NPC112246
0.8889	High Similarity	NPC121812
0.8889	High Similarity	NPC134968
0.8889	High Similarity	NPC112939
0.8889	High Similarity	NPC151224
0.8889	High Similarity	NPC470356
0.8889	High Similarity	NPC94750
0.8889	High Similarity	NPC473413
0.8874	High Similarity	NPC476969
0.8859	High Similarity	NPC181615
0.8859	High Similarity	NPC307466
0.8851	High Similarity	NPC163508
0.8851	High Similarity	NPC81638
0.8851	High Similarity	NPC173203
0.8836	High Similarity	NPC79622
0.8836	High Similarity	NPC19869
0.8836	High Similarity	NPC475836
0.8836	High Similarity	NPC184613
0.8836	High Similarity	NPC29868
0.8836	High Similarity	NPC212942
0.8831	High Similarity	NPC157333
0.8828	High Similarity	NPC209985
0.8828	High Similarity	NPC54743
0.8828	High Similarity	NPC472334
0.8828	High Similarity	NPC29799
0.8828	High Similarity	NPC306441
0.8828	High Similarity	NPC472336
0.8828	High Similarity	NPC269091
0.8828	High Similarity	NPC156502
0.8828	High Similarity	NPC472800
0.8828	High Similarity	NPC263367
0.8828	High Similarity	NPC327735
0.8828	High Similarity	NPC177160
0.8828	High Similarity	NPC470802
0.8828	High Similarity	NPC302701
0.8828	High Similarity	NPC16435
0.8828	High Similarity	NPC10737
0.8828	High Similarity	NPC477939
0.8819	High Similarity	NPC474478
0.8819	High Similarity	NPC115335
0.8819	High Similarity	NPC225696
0.8819	High Similarity	NPC124085
0.8819	High Similarity	NPC317380
0.8819	High Similarity	NPC187616
0.8819	High Similarity	NPC296915
0.8819	High Similarity	NPC49603
0.8819	High Similarity	NPC223008
0.8819	High Similarity	NPC193026
0.8819	High Similarity	NPC198154
0.8819	High Similarity	NPC106215
0.8819	High Similarity	NPC117048
0.8819	High Similarity	NPC97834
0.8816	High Similarity	NPC472709
0.8816	High Similarity	NPC472710
0.8816	High Similarity	NPC477612
0.8808	High Similarity	NPC301961
0.8808	High Similarity	NPC227516
0.8808	High Similarity	NPC71726
0.8808	High Similarity	NPC329836
0.8808	High Similarity	NPC166584
0.8808	High Similarity	NPC20757
0.88	High Similarity	NPC317053
0.88	High Similarity	NPC324492
0.8792	High Similarity	NPC15659
0.8792	High Similarity	NPC44530
0.8792	High Similarity	NPC304894
0.8792	High Similarity	NPC277951
0.8792	High Similarity	NPC317237
0.8776	High Similarity	NPC295719
0.8776	High Similarity	NPC165026
0.8776	High Similarity	NPC12668
0.8776	High Similarity	NPC34431
0.8776	High Similarity	NPC73505
0.8776	High Similarity	NPC308768
0.8767	High Similarity	NPC474687
0.8767	High Similarity	NPC242715
0.8767	High Similarity	NPC56329
0.8759	High Similarity	NPC61946
0.8759	High Similarity	NPC164787
0.8759	High Similarity	NPC47398
0.8759	High Similarity	NPC260898
0.8759	High Similarity	NPC313081
0.8759	High Similarity	NPC472337
0.8759	High Similarity	NPC234333
0.875	High Similarity	NPC105554
0.875	High Similarity	NPC168059
0.875	High Similarity	NPC158331
0.875	High Similarity	NPC229442
0.875	High Similarity	NPC211561
0.875	High Similarity	NPC92805
0.875	High Similarity	NPC11060
0.875	High Similarity	NPC36661
0.875	High Similarity	NPC85435
0.8742	High Similarity	NPC328567
0.8742	High Similarity	NPC320671
0.8742	High Similarity	NPC327412
0.8742	High Similarity	NPC320970
0.8742	High Similarity	NPC116019
0.8725	High Similarity	NPC274721
0.8725	High Similarity	NPC135767
0.8725	High Similarity	NPC155392

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC160196 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	329
0.1-0.2	871
0.2-0.3	1612
0.3-0.4	2745
0.4-0.5	1851
0.5-0.6	982
0.6-0.7	589
0.7-0.8	168
0.8-0.85	12
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8552	High Similarity	NPD1613	Approved
0.8552	High Similarity	NPD1612	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8345	Intermediate Similarity	NPD4625	Phase 3
0.8345	Intermediate Similarity	NPD3027	Phase 3
0.8333	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8288	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8224	Intermediate Similarity	NPD6674	Discontinued
0.8151	Intermediate Similarity	NPD4908	Phase 1
0.8084	Intermediate Similarity	NPD5844	Phase 1
0.8082	Intermediate Similarity	NPD2861	Phase 2
0.8041	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8037	Intermediate Similarity	NPD6234	Discontinued
0.8024	Intermediate Similarity	NPD7228	Approved
0.7987	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD4749	Approved
0.7917	Intermediate Similarity	NPD1610	Phase 2
0.7901	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD5494	Approved
0.7877	Intermediate Similarity	NPD6696	Suspended
0.784	Intermediate Similarity	NPD1934	Approved
0.784	Intermediate Similarity	NPD37	Approved
0.7812	Intermediate Similarity	NPD1653	Approved
0.7805	Intermediate Similarity	NPD4965	Approved
0.7805	Intermediate Similarity	NPD4966	Approved
0.7805	Intermediate Similarity	NPD4967	Phase 2
0.7791	Intermediate Similarity	NPD2801	Approved
0.7697	Intermediate Similarity	NPD4060	Phase 1
0.7697	Intermediate Similarity	NPD3620	Phase 2
0.7697	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.767	Intermediate Similarity	NPD7906	Approved
0.7644	Intermediate Similarity	NPD7313	Approved
0.7644	Intermediate Similarity	NPD7312	Approved
0.7644	Intermediate Similarity	NPD7311	Approved
0.7644	Intermediate Similarity	NPD7310	Approved
0.7639	Intermediate Similarity	NPD1548	Phase 1
0.7619	Intermediate Similarity	NPD7199	Phase 2
0.7614	Intermediate Similarity	NPD4663	Approved
0.76	Intermediate Similarity	NPD7309	Approved
0.759	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6166	Phase 2
0.7588	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6099	Approved
0.7564	Intermediate Similarity	NPD6100	Approved
0.7558	Intermediate Similarity	NPD7054	Approved
0.7557	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7473	Discontinued
0.7543	Intermediate Similarity	NPD4577	Approved
0.7543	Intermediate Similarity	NPD4578	Approved
0.7533	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD5124	Phase 1
0.7532	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7240	Approved
0.7514	Intermediate Similarity	NPD7074	Phase 3
0.7514	Intermediate Similarity	NPD7472	Approved
0.75	Intermediate Similarity	NPD7340	Approved
0.75	Intermediate Similarity	NPD3818	Discontinued
0.7486	Intermediate Similarity	NPD7549	Discontinued
0.7485	Intermediate Similarity	NPD3882	Suspended
0.7485	Intermediate Similarity	NPD2489	Approved
0.7485	Intermediate Similarity	NPD27	Approved
0.7471	Intermediate Similarity	NPD6232	Discontinued
0.747	Intermediate Similarity	NPD5929	Approved
0.7431	Intermediate Similarity	NPD6671	Approved
0.7427	Intermediate Similarity	NPD2970	Approved
0.7427	Intermediate Similarity	NPD2969	Approved
0.7419	Intermediate Similarity	NPD5735	Approved
0.7412	Intermediate Similarity	NPD6959	Discontinued
0.7405	Intermediate Similarity	NPD5762	Approved
0.7405	Intermediate Similarity	NPD5763	Approved
0.7394	Intermediate Similarity	NPD4380	Phase 2
0.7386	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD3051	Approved
0.7368	Intermediate Similarity	NPD3018	Phase 2
0.7365	Intermediate Similarity	NPD1465	Phase 2
0.7346	Intermediate Similarity	NPD1511	Approved
0.7333	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD7251	Discontinued
0.733	Intermediate Similarity	NPD6559	Discontinued
0.7321	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD3705	Approved
0.7303	Intermediate Similarity	NPD8053	Approved
0.7303	Intermediate Similarity	NPD8054	Approved
0.7301	Intermediate Similarity	NPD7447	Phase 1
0.7296	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD1398	Phase 1
0.7292	Intermediate Similarity	NPD5283	Phase 1
0.7288	Intermediate Similarity	NPD7808	Phase 3
0.7285	Intermediate Similarity	NPD8651	Approved
0.7284	Intermediate Similarity	NPD5058	Phase 3
0.7278	Intermediate Similarity	NPD5588	Approved
0.7273	Intermediate Similarity	NPD6797	Phase 2
0.7267	Intermediate Similarity	NPD7466	Approved
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD6331	Phase 2
0.7262	Intermediate Similarity	NPD7819	Suspended
0.7256	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD1512	Approved
0.7239	Intermediate Similarity	NPD7212	Phase 2
0.7239	Intermediate Similarity	NPD7213	Phase 3
0.7238	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD7075	Discontinued
0.7219	Intermediate Similarity	NPD2983	Phase 2
0.7219	Intermediate Similarity	NPD5327	Phase 3
0.7219	Intermediate Similarity	NPD2982	Phase 2
0.7219	Intermediate Similarity	NPD3817	Phase 2
0.7215	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD4536	Approved
0.7215	Intermediate Similarity	NPD4538	Approved
0.7207	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7204	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7266	Discontinued
0.7181	Intermediate Similarity	NPD5125	Phase 3
0.7181	Intermediate Similarity	NPD5126	Approved
0.7168	Intermediate Similarity	NPD3787	Discontinued
0.716	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD3750	Approved
0.716	Intermediate Similarity	NPD3892	Phase 2
0.7159	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD228	Approved
0.7152	Intermediate Similarity	NPD6353	Approved
0.7152	Intermediate Similarity	NPD4097	Suspended
0.7152	Intermediate Similarity	NPD2981	Phase 2
0.7143	Intermediate Similarity	NPD7680	Approved
0.7143	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7041	Phase 2
0.7126	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4005	Discontinued
0.7118	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD7985	Registered
0.711	Intermediate Similarity	NPD8127	Discontinued
0.7103	Intermediate Similarity	NPD7635	Approved
0.7099	Intermediate Similarity	NPD1652	Phase 2
0.7091	Intermediate Similarity	NPD2534	Approved
0.7091	Intermediate Similarity	NPD2532	Approved
0.7091	Intermediate Similarity	NPD2533	Approved
0.7089	Intermediate Similarity	NPD6355	Discontinued
0.7086	Intermediate Similarity	NPD1611	Approved
0.7086	Intermediate Similarity	NPD1091	Approved
0.7079	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7069	Intermediate Similarity	NPD6071	Discontinued
0.7065	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD5960	Phase 3
0.7063	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD7982	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD6090	Discontinued
0.7037	Intermediate Similarity	NPD2424	Discontinued
0.7037	Intermediate Similarity	NPD2493	Approved
0.7037	Intermediate Similarity	NPD2494	Approved
0.7037	Intermediate Similarity	NPD7037	Approved
0.7035	Intermediate Similarity	NPD7831	Phase 2
0.7035	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD7833	Phase 2
0.7025	Intermediate Similarity	NPD1558	Phase 1
0.7025	Intermediate Similarity	NPD4140	Approved
0.7024	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7018	Intermediate Similarity	NPD5402	Approved
0.7018	Intermediate Similarity	NPD2560	Approved
0.7018	Intermediate Similarity	NPD2563	Approved
0.7016	Intermediate Similarity	NPD4582	Approved
0.7016	Intermediate Similarity	NPD4583	Approved
0.7014	Intermediate Similarity	NPD3021	Approved
0.7014	Intermediate Similarity	NPD3022	Approved
0.7013	Intermediate Similarity	NPD3094	Phase 2
0.7012	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD2677	Approved
0.7011	Intermediate Similarity	NPD1247	Approved
0.7006	Intermediate Similarity	NPD3751	Discontinued
0.7006	Intermediate Similarity	NPD1699	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7097	Phase 1
0.6994	Remote Similarity	NPD5177	Phase 3
0.6993	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6989	Remote Similarity	NPD4481	Phase 3
0.6988	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD4675	Approved
0.6982	Remote Similarity	NPD4678	Approved
0.6981	Remote Similarity	NPD3657	Discovery
0.6977	Remote Similarity	NPD7768	Phase 2
0.6975	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD422	Phase 1
0.6966	Remote Similarity	NPD8156	Discontinued
0.6963	Remote Similarity	NPD4002	Approved
0.6963	Remote Similarity	NPD4004	Approved
0.6961	Remote Similarity	NPD8312	Approved
0.6961	Remote Similarity	NPD8313	Approved
0.6959	Remote Similarity	NPD8455	Phase 2

Structure

CID160196 OpenBabel06191715532D 35 39 0 0 1 0 0 0 0 0999 V2000 -4.1244 6.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 6.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 4.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 4.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0066 4.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 3.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8889 4.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 2.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7296 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0474 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0067 5.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 3.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 1.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7297 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8885 1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 1.4570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5236 1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6121 3.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 1.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8884 0.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 1.9426 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 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 33 1 0 0 0 0 18 23 1 0 0 0 0 19 25 2 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 28 2 0 0 0 0 21 24 2 0 0 0 0 22 15 1 6 0 0 0 22 25 1 0 0 0 0 22 27 1 0 0 0 0 23 31 1 0 0 0 0 24 33 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 32 1 0 0 0 0 27 21 1 6 0 0 0 27 34 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25208431
ChEMBL	CHEMBL563180
ZINC

Physicochemical Properties

Molecular Weight:	474.24
ALogP:	3.0889
MLogP:	4.21
XLogP:	5.172
# Rotatable Bonds:	12
Polar Surface Area:	68.15
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	35

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