NPASS Natural Product

Natural Product: NPC101376

Natural Product ID:	NPC101376
Common Name:	Lespecyrtin E7
IUPAC Name:
Synonyms:	Lespecyrtin E7
Molecular Formula:	C21H22O6
Standard InCHIKey:	SEIHXYPYVZURAM-SVIJTADQSA-N
Standard InCHI:	InChI=1S/C21H22O6/c1-21(2)19(23)5-10-4-12-16(8-15(10)27-21)25-9-13-11-6-18(24-3)14(22)7-17(11)26-20(12)13/h4,6-8,13,19-20,22-23H,5,9H2,1-3H3/t13-,19+,20-/m0/s1
Canonical SMILES:	COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc1c(c2)OC([C@@H](C1)O)(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	=	16000	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 NPC101376 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	316
0.1-0.2	1143
0.2-0.3	2578
0.3-0.4	6373
0.4-0.5	6965
0.5-0.6	2645
0.6-0.7	4420
0.7-0.8	4907
0.8-0.85	911
0.85-0.9	484
0.9-0.95	135
0.95-1	12

Similarity Score	Similarity Level	Natural Product ID
0.9716	High Similarity	NPC21776
0.9716	High Similarity	NPC16269
0.9712	High Similarity	NPC85264
0.9712	High Similarity	NPC47633
0.9712	High Similarity	NPC102044
0.9643	High Similarity	NPC63879
0.9643	High Similarity	NPC45257
0.9643	High Similarity	NPC12641
0.9643	High Similarity	NPC93323
0.9643	High Similarity	NPC280092
0.9568	High Similarity	NPC247291
0.95	High Similarity	NPC107161
0.9496	High Similarity	NPC259519
0.9429	High Similarity	NPC87725
0.9429	High Similarity	NPC263261
0.9429	High Similarity	NPC471389
0.9429	High Similarity	NPC311530
0.9384	High Similarity	NPC160196
0.9366	High Similarity	NPC473108
0.9362	High Similarity	NPC2613
0.9362	High Similarity	NPC475891
0.9362	High Similarity	NPC59841
0.9362	High Similarity	NPC204347
0.9357	High Similarity	NPC309124
0.9357	High Similarity	NPC254759
0.9357	High Similarity	NPC184797
0.9357	High Similarity	NPC160283
0.9357	High Similarity	NPC27495
0.9306	High Similarity	NPC474397
0.9301	High Similarity	NPC469557
0.9296	High Similarity	NPC477616
0.9286	High Similarity	NPC70682
0.9286	High Similarity	NPC245207
0.9286	High Similarity	NPC319647
0.9286	High Similarity	NPC473739
0.9286	High Similarity	NPC127218
0.9286	High Similarity	NPC25966
0.9286	High Similarity	NPC292882
0.9286	High Similarity	NPC232164
0.9286	High Similarity	NPC471388
0.9286	High Similarity	NPC236306
0.9286	High Similarity	NPC475836
0.9286	High Similarity	NPC260741
0.9281	High Similarity	NPC470802
0.9257	High Similarity	NPC80918
0.9257	High Similarity	NPC159922
0.9257	High Similarity	NPC188578
0.9241	High Similarity	NPC473876
0.9236	High Similarity	NPC260397
0.9231	High Similarity	NPC50250
0.9214	High Similarity	NPC107551
0.9214	High Similarity	NPC102904
0.9214	High Similarity	NPC176051
0.9214	High Similarity	NPC474282
0.9214	High Similarity	NPC326797
0.9214	High Similarity	NPC477938
0.9214	High Similarity	NPC211549
0.9214	High Similarity	NPC276490
0.9214	High Similarity	NPC103976
0.9209	High Similarity	NPC260898
0.9209	High Similarity	NPC234333
0.9209	High Similarity	NPC47398
0.9184	High Similarity	NPC2745
0.9178	High Similarity	NPC211561
0.9167	High Similarity	NPC307466
0.9167	High Similarity	NPC472457
0.9155	High Similarity	NPC35216
0.9143	High Similarity	NPC302701
0.9143	High Similarity	NPC263367
0.9143	High Similarity	NPC177160
0.9143	High Similarity	NPC16435
0.9143	High Similarity	NPC248727
0.9143	High Similarity	NPC156502
0.9143	High Similarity	NPC477939
0.9143	High Similarity	NPC173660
0.9143	High Similarity	NPC29799
0.9143	High Similarity	NPC209985
0.9143	High Similarity	NPC227503
0.9143	High Similarity	NPC230734
0.9143	High Similarity	NPC474639
0.9143	High Similarity	NPC54743
0.9143	High Similarity	NPC270456
0.9143	High Similarity	NPC306441
0.9143	High Similarity	NPC472334
0.9143	High Similarity	NPC265433
0.9143	High Similarity	NPC10737
0.9143	High Similarity	NPC162659
0.9143	High Similarity	NPC472336
0.9143	High Similarity	NPC269091
0.9137	High Similarity	NPC16485
0.9122	High Similarity	NPC157783
0.9122	High Similarity	NPC325860
0.9116	High Similarity	NPC472710
0.9116	High Similarity	NPC472709
0.9116	High Similarity	NPC195561
0.9116	High Similarity	NPC158784
0.911	High Similarity	NPC71726
0.911	High Similarity	NPC20757
0.911	High Similarity	NPC227516
0.9103	High Similarity	NPC96576
0.9103	High Similarity	NPC233980
0.9071	High Similarity	NPC472337
0.9071	High Similarity	NPC112939
0.9071	High Similarity	NPC164787
0.9071	High Similarity	NPC151224
0.9071	High Similarity	NPC61946
0.9071	High Similarity	NPC112246
0.9071	High Similarity	NPC470356
0.9071	High Similarity	NPC195022
0.9071	High Similarity	NPC473413
0.9071	High Similarity	NPC474206
0.9071	High Similarity	NPC94750
0.9071	High Similarity	NPC121812
0.9071	High Similarity	NPC134968
0.9054	High Similarity	NPC302915
0.9041	High Similarity	NPC263940
0.9041	High Similarity	NPC204770
0.9041	High Similarity	NPC108811
0.9041	High Similarity	NPC236202
0.9041	High Similarity	NPC58190
0.9041	High Similarity	NPC202742
0.9041	High Similarity	NPC170103
0.9041	High Similarity	NPC82917
0.9041	High Similarity	NPC18185
0.9041	High Similarity	NPC70409
0.9041	High Similarity	NPC262911
0.9041	High Similarity	NPC294558
0.9034	High Similarity	NPC90645
0.9034	High Similarity	NPC221318
0.9034	High Similarity	NPC181615
0.9028	High Similarity	NPC81638
0.9021	High Similarity	NPC178054
0.9014	High Similarity	NPC32630
0.9007	High Similarity	NPC18189
0.9007	High Similarity	NPC262585
0.9007	High Similarity	NPC20829
0.9	High Similarity	NPC326095
0.9	High Similarity	NPC287745
0.9	High Similarity	NPC187616
0.9	High Similarity	NPC124085
0.9	High Similarity	NPC317380
0.9	High Similarity	NPC49603
0.9	High Similarity	NPC193026
0.9	High Similarity	NPC474478
0.9	High Similarity	NPC117048
0.9	High Similarity	NPC244983
0.9	High Similarity	NPC478085
0.8993	High Similarity	NPC175067
0.8993	High Similarity	NPC204215
0.8993	High Similarity	NPC127624
0.8986	High Similarity	NPC477612
0.898	High Similarity	NPC212142
0.898	High Similarity	NPC166584
0.898	High Similarity	NPC301961
0.898	High Similarity	NPC473408
0.8973	High Similarity	NPC226540
0.8973	High Similarity	NPC324492
0.8973	High Similarity	NPC112251
0.8973	High Similarity	NPC317053
0.8944	High Similarity	NPC474687
0.8936	High Similarity	NPC256262
0.8929	High Similarity	NPC85435
0.8929	High Similarity	NPC158331
0.8929	High Similarity	NPC11060
0.8929	High Similarity	NPC263064
0.8929	High Similarity	NPC475840
0.8929	High Similarity	NPC26394
0.8921	High Similarity	NPC42760
0.8921	High Similarity	NPC220825
0.8921	High Similarity	NPC268266
0.8921	High Similarity	NPC268342
0.8919	High Similarity	NPC240521
0.8912	High Similarity	NPC320970
0.8912	High Similarity	NPC328567
0.8912	High Similarity	NPC320671
0.8912	High Similarity	NPC327412
0.8904	High Similarity	NPC277867
0.8904	High Similarity	NPC161700
0.8897	High Similarity	NPC472451
0.8897	High Similarity	NPC474104
0.8897	High Similarity	NPC258083
0.8889	High Similarity	NPC265075
0.8889	High Similarity	NPC471414
0.8873	High Similarity	NPC327735
0.8873	High Similarity	NPC3049
0.8873	High Similarity	NPC78047
0.8873	High Similarity	NPC234952
0.8865	High Similarity	NPC296915
0.8865	High Similarity	NPC106215
0.8865	High Similarity	NPC223008
0.8865	High Similarity	NPC97834
0.8865	High Similarity	NPC198154
0.8865	High Similarity	NPC225696
0.8865	High Similarity	NPC115335
0.8865	High Similarity	NPC170694
0.8865	High Similarity	NPC310854
0.8859	High Similarity	NPC238140
0.8857	High Similarity	NPC126029
0.8857	High Similarity	NPC202762
0.8857	High Similarity	NPC230219

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC101376 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	849
0.2-0.3	1711
0.3-0.4	2758
0.4-0.5	1754
0.5-0.6	1006
0.6-0.7	622
0.7-0.8	152
0.8-0.85	10
0.85-0.9	5
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8857	High Similarity	NPD1612	Clinical (unspecified phase)
0.8857	High Similarity	NPD1613	Approved
0.8643	High Similarity	NPD3027	Phase 3
0.8633	High Similarity	NPD1530	Clinical (unspecified phase)
0.8571	High Similarity	NPD1529	Clinical (unspecified phase)
0.8451	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD4908	Phase 1
0.8239	Intermediate Similarity	NPD2861	Phase 2
0.8125	Intermediate Similarity	NPD5494	Approved
0.8071	Intermediate Similarity	NPD1610	Phase 2
0.8069	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7228	Approved
0.8038	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD6674	Discontinued
0.8	Intermediate Similarity	NPD4625	Phase 3
0.7975	Intermediate Similarity	NPD1934	Approved
0.7958	Intermediate Similarity	NPD4749	Approved
0.795	Intermediate Similarity	NPD6234	Discontinued
0.7949	Intermediate Similarity	NPD1653	Approved
0.7927	Intermediate Similarity	NPD6166	Phase 2
0.7927	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD5844	Phase 1
0.7862	Intermediate Similarity	NPD37	Approved
0.7826	Intermediate Similarity	NPD4966	Approved
0.7826	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD4967	Phase 2
0.7826	Intermediate Similarity	NPD4965	Approved
0.7812	Intermediate Similarity	NPD2801	Approved
0.7778	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7738	Intermediate Similarity	NPD7074	Phase 3
0.7718	Intermediate Similarity	NPD3620	Phase 2
0.7718	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD7054	Approved
0.7667	Intermediate Similarity	NPD5124	Phase 1
0.7667	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD1548	Phase 1
0.7636	Intermediate Similarity	NPD7199	Phase 2
0.7633	Intermediate Similarity	NPD7472	Approved
0.7619	Intermediate Similarity	NPD3818	Discontinued
0.7607	Intermediate Similarity	NPD3882	Suspended
0.76	Intermediate Similarity	NPD4060	Phase 1
0.7544	Intermediate Similarity	NPD7240	Approved
0.7534	Intermediate Similarity	NPD6696	Suspended
0.7529	Intermediate Similarity	NPD4663	Approved
0.7516	Intermediate Similarity	NPD4380	Phase 2
0.7516	Intermediate Similarity	NPD5588	Approved
0.7516	Intermediate Similarity	NPD5058	Phase 3
0.75	Intermediate Similarity	NPD7549	Discontinued
0.75	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3018	Phase 2
0.7485	Intermediate Similarity	NPD6797	Phase 2
0.7485	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD1465	Phase 2
0.7451	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD4538	Approved
0.7451	Intermediate Similarity	NPD4536	Approved
0.7447	Intermediate Similarity	NPD6671	Approved
0.7442	Intermediate Similarity	NPD7251	Discontinued
0.744	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD5283	Phase 1
0.7419	Intermediate Similarity	NPD7266	Discontinued
0.7415	Intermediate Similarity	NPD8651	Approved
0.7399	Intermediate Similarity	NPD7808	Phase 3
0.7396	Intermediate Similarity	NPD2489	Approved
0.7396	Intermediate Similarity	NPD27	Approved
0.7386	Intermediate Similarity	NPD7906	Approved
0.7371	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD1511	Approved
0.7356	Intermediate Similarity	NPD7310	Approved
0.7356	Intermediate Similarity	NPD4578	Approved
0.7356	Intermediate Similarity	NPD7313	Approved
0.7356	Intermediate Similarity	NPD7311	Approved
0.7356	Intermediate Similarity	NPD4577	Approved
0.7356	Intermediate Similarity	NPD7312	Approved
0.7355	Intermediate Similarity	NPD6100	Approved
0.7355	Intermediate Similarity	NPD6099	Approved
0.7347	Intermediate Similarity	NPD2983	Phase 2
0.7347	Intermediate Similarity	NPD2982	Phase 2
0.7341	Intermediate Similarity	NPD6559	Discontinued
0.7337	Intermediate Similarity	NPD2970	Approved
0.7337	Intermediate Similarity	NPD2969	Approved
0.7333	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3705	Approved
0.7329	Intermediate Similarity	NPD1091	Approved
0.7321	Intermediate Similarity	NPD6959	Discontinued
0.7314	Intermediate Similarity	NPD7309	Approved
0.729	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD5960	Phase 3
0.729	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD228	Approved
0.7279	Intermediate Similarity	NPD2981	Phase 2
0.7278	Intermediate Similarity	NPD6331	Phase 2
0.7278	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD3051	Approved
0.7278	Intermediate Similarity	NPD7466	Approved
0.7267	Intermediate Similarity	NPD1512	Approved
0.7267	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2424	Discontinued
0.725	Intermediate Similarity	NPD7213	Phase 3
0.725	Intermediate Similarity	NPD7212	Phase 2
0.7246	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7075	Discontinued
0.7239	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD3817	Phase 2
0.7216	Intermediate Similarity	NPD8053	Approved
0.7216	Intermediate Similarity	NPD8054	Approved
0.7215	Intermediate Similarity	NPD1652	Phase 2
0.7215	Intermediate Similarity	NPD5177	Phase 3
0.7213	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD5735	Approved
0.7205	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7447	Phase 1
0.7205	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD5762	Approved
0.7197	Intermediate Similarity	NPD5763	Approved
0.7176	Intermediate Similarity	NPD3787	Discontinued
0.7176	Intermediate Similarity	NPD6232	Discontinued
0.717	Intermediate Similarity	NPD3892	Phase 2
0.7169	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD8455	Phase 2
0.7169	Intermediate Similarity	NPD5929	Approved
0.716	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD7340	Approved
0.7152	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD7473	Discontinued
0.7143	Intermediate Similarity	NPD3022	Approved
0.7143	Intermediate Similarity	NPD3021	Approved
0.7143	Intermediate Similarity	NPD1558	Phase 1
0.7134	Intermediate Similarity	NPD4005	Discontinued
0.7126	Intermediate Similarity	NPD5402	Approved
0.7125	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD6355	Discontinued
0.7091	Intermediate Similarity	NPD4678	Approved
0.7091	Intermediate Similarity	NPD4675	Approved
0.7089	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7157	Approved
0.7076	Intermediate Similarity	NPD7229	Phase 3
0.7071	Intermediate Similarity	NPD2684	Approved
0.7066	Intermediate Similarity	NPD7819	Suspended
0.7063	Intermediate Similarity	NPD1398	Phase 1
0.7059	Intermediate Similarity	NPD7680	Approved
0.7044	Intermediate Similarity	NPD1549	Phase 2
0.7032	Intermediate Similarity	NPD2238	Phase 2
0.7024	Intermediate Similarity	NPD2560	Approved
0.7024	Intermediate Similarity	NPD2563	Approved
0.7022	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD6190	Approved
0.7019	Intermediate Similarity	NPD2677	Approved
0.7018	Intermediate Similarity	NPD8127	Discontinued
0.7018	Intermediate Similarity	NPD1247	Approved
0.7011	Intermediate Similarity	NPD3751	Discontinued
0.7007	Intermediate Similarity	NPD1357	Approved
0.7006	Intermediate Similarity	NPD6801	Discontinued
0.7006	Intermediate Similarity	NPD7097	Phase 1
0.7	Intermediate Similarity	NPD4236	Phase 3
0.7	Intermediate Similarity	NPD4237	Approved
0.7	Intermediate Similarity	NPD290	Approved
0.6994	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6994	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD7843	Approved
0.6982	Remote Similarity	NPD7768	Phase 2
0.6981	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1375	Discontinued
0.6981	Remote Similarity	NPD6005	Phase 3
0.6981	Remote Similarity	NPD3540	Phase 1
0.6981	Remote Similarity	NPD6002	Phase 3
0.6981	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD6004	Phase 3
0.698	Remote Similarity	NPD422	Phase 1
0.6977	Remote Similarity	NPD6071	Discontinued
0.6968	Remote Similarity	NPD6233	Phase 2
0.6962	Remote Similarity	NPD7033	Discontinued
0.6959	Remote Similarity	NPD5126	Approved
0.6959	Remote Similarity	NPD5125	Phase 3
0.6957	Remote Similarity	NPD4110	Phase 3
0.6957	Remote Similarity	NPD4535	Phase 3
0.6957	Remote Similarity	NPD3750	Approved
0.6957	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD7685	Pre-registration
0.6948	Remote Similarity	NPD7095	Approved
0.6946	Remote Similarity	NPD7411	Suspended
0.6946	Remote Similarity	NPD6072	Discontinued
0.6933	Remote Similarity	NPD7040	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD7041	Phase 2
0.6933	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD968	Approved
0.6923	Remote Similarity	NPD4140	Approved
0.6918	Remote Similarity	NPD3539	Phase 1
0.6918	Remote Similarity	NPD2935	Discontinued

Structure

CID101376 OpenBabel06191715442D 27 31 0 0 1 0 0 0 0 0999 V2000 -1.0193 -0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -1.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2727 4.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 3.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 1.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 3.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6823 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 2.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3658 2.9137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7311 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7313 2.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8408 -1.4572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3656 1.9418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -2.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5726 3.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 1.4559 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 21 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 17 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 9 1 1 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 1 0 0 0 20 12 1 1 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25208433
ChEMBL	CHEMBL550232
ZINC

Physicochemical Properties

Molecular Weight:	370.14
ALogP:	-1.1735
MLogP:	3.11
XLogP:	1.912
# Rotatable Bonds:	6
Polar Surface Area:	77.38
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	27

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