NPASS Natural Product

Natural Product: NPC261812

Natural Product ID:	NPC261812
Common Name:	Rel-(7R,8R,7'r,8'r)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylignan
IUPAC Name:	6-[(2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole
Synonyms:
Molecular Formula:	C23H28O7
Standard InCHIKey:	RKSBJQZDPAGEQW-QNLIWRIUSA-N
Standard InCHI:	InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21-/m1/s1
Canonical SMILES:	COc1cc(cc(c1OC)OC)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2
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
NPO9339	Beilschmiedia tsangii	Species	Lauraceae	Eukaryota	roots	Mudan, Pingtung County, Taiwan	2009-APR	PMID[21846089]
NPO9339	Beilschmiedia tsangii	Species	Lauraceae	Eukaryota	Root			PMID[21846089]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	48970	nM	21846089

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 NPC261812 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	331
0.1-0.2	1126
0.2-0.3	2576
0.3-0.4	6932
0.4-0.5	6574
0.5-0.6	3202
0.6-0.7	6467
0.7-0.8	2711
0.8-0.85	603
0.85-0.9	256
0.9-0.95	85
0.95-1	26

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC72046
1.0	High Similarity	NPC65183
0.9921	High Similarity	NPC136750
0.9921	High Similarity	NPC266848
0.9843	High Similarity	NPC31530
0.9766	High Similarity	NPC148893
0.9766	High Similarity	NPC189474
0.9766	High Similarity	NPC25333
0.9766	High Similarity	NPC49235
0.9762	High Similarity	NPC192255
0.969	High Similarity	NPC121651
0.96	High Similarity	NPC473092
0.96	High Similarity	NPC473093
0.96	High Similarity	NPC8050
0.9542	High Similarity	NPC113550
0.9538	High Similarity	NPC11453
0.9531	High Similarity	NPC7744
0.9524	High Similarity	NPC57119
0.9524	High Similarity	NPC222127
0.9524	High Similarity	NPC158471
0.9524	High Similarity	NPC281864
0.9524	High Similarity	NPC226862
0.9524	High Similarity	NPC328682
0.9524	High Similarity	NPC165128
0.9524	High Similarity	NPC54321
0.9524	High Similarity	NPC82862
0.947	High Similarity	NPC46591
0.947	High Similarity	NPC216434
0.947	High Similarity	NPC177868
0.947	High Similarity	NPC103448
0.9466	High Similarity	NPC283949
0.9466	High Similarity	NPC185908
0.9462	High Similarity	NPC150534
0.9457	High Similarity	NPC1474
0.9453	High Similarity	NPC227160
0.9453	High Similarity	NPC82111
0.9398	High Similarity	NPC312199
0.9375	High Similarity	NPC233224
0.9375	High Similarity	NPC271208
0.9365	High Similarity	NPC88297
0.9365	High Similarity	NPC285725
0.9365	High Similarity	NPC50683
0.9365	High Similarity	NPC186845
0.9365	High Similarity	NPC9891
0.9365	High Similarity	NPC112571
0.9328	High Similarity	NPC80326
0.9328	High Similarity	NPC472562
0.9328	High Similarity	NPC474295
0.9328	High Similarity	NPC287124
0.9323	High Similarity	NPC226547
0.9323	High Similarity	NPC56091
0.9308	High Similarity	NPC196937
0.9259	High Similarity	NPC298317
0.9259	High Similarity	NPC185071
0.9259	High Similarity	NPC12728
0.9259	High Similarity	NPC255566
0.9254	High Similarity	NPC300798
0.9254	High Similarity	NPC58137
0.9242	High Similarity	NPC143895
0.9242	High Similarity	NPC32189
0.9231	High Similarity	NPC16830
0.9231	High Similarity	NPC100223
0.9231	High Similarity	NPC158526
0.9231	High Similarity	NPC33611
0.9231	High Similarity	NPC171928
0.9231	High Similarity	NPC129687
0.9206	High Similarity	NPC121783
0.9206	High Similarity	NPC18449
0.9206	High Similarity	NPC34902
0.9191	High Similarity	NPC477701
0.9191	High Similarity	NPC166884
0.9191	High Similarity	NPC141569
0.9185	High Similarity	NPC174522
0.9185	High Similarity	NPC311057
0.9173	High Similarity	NPC474039
0.9167	High Similarity	NPC474139
0.9167	High Similarity	NPC236522
0.9124	High Similarity	NPC180953
0.9124	High Similarity	NPC205316
0.9124	High Similarity	NPC477702
0.9118	High Similarity	NPC474808
0.9104	High Similarity	NPC9068
0.9091	High Similarity	NPC47181
0.9091	High Similarity	NPC170779
0.9091	High Similarity	NPC256776
0.9091	High Similarity	NPC185680
0.9091	High Similarity	NPC90083
0.9091	High Similarity	NPC145722
0.9084	High Similarity	NPC147616
0.9084	High Similarity	NPC259742
0.9084	High Similarity	NPC104077
0.9084	High Similarity	NPC219671
0.9077	High Similarity	NPC237169
0.9077	High Similarity	NPC470624
0.9058	High Similarity	NPC212890
0.9051	High Similarity	NPC172171
0.9051	High Similarity	NPC239254
0.9044	High Similarity	NPC151423
0.9044	High Similarity	NPC210354
0.9044	High Similarity	NPC176586
0.9044	High Similarity	NPC40237
0.903	High Similarity	NPC196420
0.9023	High Similarity	NPC142547
0.9023	High Similarity	NPC99572
0.9023	High Similarity	NPC141765
0.9023	High Similarity	NPC126409
0.9023	High Similarity	NPC24490
0.9023	High Similarity	NPC165155
0.9023	High Similarity	NPC135777
0.9023	High Similarity	NPC34103
0.9023	High Similarity	NPC18576
0.8992	High Similarity	NPC158737
0.8986	High Similarity	NPC475868
0.8978	High Similarity	NPC218510
0.8978	High Similarity	NPC76415
0.8968	High Similarity	NPC65933
0.8968	High Similarity	NPC126935
0.8968	High Similarity	NPC216929
0.8968	High Similarity	NPC312713
0.8968	High Similarity	NPC80241
0.8968	High Similarity	NPC301641
0.8968	High Similarity	NPC172676
0.8968	High Similarity	NPC57268
0.8963	High Similarity	NPC88640
0.8963	High Similarity	NPC123526
0.8963	High Similarity	NPC193666
0.8955	High Similarity	NPC25695
0.8955	High Similarity	NPC172818
0.8955	High Similarity	NPC78047
0.8955	High Similarity	NPC197166
0.8939	High Similarity	NPC475856
0.8939	High Similarity	NPC175067
0.8939	High Similarity	NPC204215
0.8931	High Similarity	NPC63574
0.8929	High Similarity	NPC130449
0.8929	High Similarity	NPC248132
0.8929	High Similarity	NPC71726
0.8921	High Similarity	NPC252286
0.8921	High Similarity	NPC154971
0.8913	High Similarity	NPC92693
0.8913	High Similarity	NPC50696
0.8913	High Similarity	NPC218841
0.8913	High Similarity	NPC187774
0.8913	High Similarity	NPC472713
0.8913	High Similarity	NPC472712
0.8913	High Similarity	NPC118385
0.8913	High Similarity	NPC191158
0.8913	High Similarity	NPC177644
0.8913	High Similarity	NPC475000
0.8913	High Similarity	NPC473046
0.8913	High Similarity	NPC326144
0.8905	High Similarity	NPC230538
0.8905	High Similarity	NPC229172
0.8905	High Similarity	NPC103637
0.8905	High Similarity	NPC36531
0.8889	High Similarity	NPC469981
0.8889	High Similarity	NPC101807
0.8881	High Similarity	NPC174191
0.8872	High Similarity	NPC58585
0.8872	High Similarity	NPC158331
0.8865	High Similarity	NPC55158
0.8865	High Similarity	NPC286235
0.8865	High Similarity	NPC85141
0.8865	High Similarity	NPC55715
0.8865	High Similarity	NPC95392
0.8865	High Similarity	NPC35877
0.8865	High Similarity	NPC51328
0.8857	High Similarity	NPC116019
0.8855	High Similarity	NPC476748
0.8849	High Similarity	NPC318286
0.8849	High Similarity	NPC474749
0.8849	High Similarity	NPC327651
0.8849	High Similarity	NPC42716
0.8849	High Similarity	NPC11422
0.8849	High Similarity	NPC178014
0.8841	High Similarity	NPC324962
0.8841	High Similarity	NPC474288
0.8824	High Similarity	NPC201404
0.8824	High Similarity	NPC290714
0.8824	High Similarity	NPC30951
0.8824	High Similarity	NPC53722
0.8824	High Similarity	NPC6369
0.8824	High Similarity	NPC156376
0.8819	High Similarity	NPC477886
0.881	High Similarity	NPC344161
0.8806	High Similarity	NPC244983
0.8806	High Similarity	NPC474478
0.8806	High Similarity	NPC287745
0.8806	High Similarity	NPC326095
0.8803	High Similarity	NPC473989
0.8797	High Similarity	NPC471505
0.8794	High Similarity	NPC301961
0.8794	High Similarity	NPC166584
0.8786	High Similarity	NPC321696
0.8786	High Similarity	NPC162193
0.8786	High Similarity	NPC193779
0.8786	High Similarity	NPC226540
0.8786	High Similarity	NPC321958
0.8777	High Similarity	NPC121661
0.8777	High Similarity	NPC73467

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC261812 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	304
0.1-0.2	886
0.2-0.3	1600
0.3-0.4	2814
0.4-0.5	1850
0.5-0.6	1066
0.6-0.7	535
0.7-0.8	97
0.8-0.85	8
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8819	High Similarity	NPD3705	Approved
0.8446	Intermediate Similarity	NPD4967	Phase 2
0.8446	Intermediate Similarity	NPD4965	Approved
0.8446	Intermediate Similarity	NPD4966	Approved
0.8433	Intermediate Similarity	NPD3027	Phase 3
0.8333	Intermediate Similarity	NPD6234	Discontinued
0.8254	Intermediate Similarity	NPD5283	Phase 1
0.8243	Intermediate Similarity	NPD37	Approved
0.8045	Intermediate Similarity	NPD2981	Phase 2
0.7985	Intermediate Similarity	NPD2982	Phase 2
0.7985	Intermediate Similarity	NPD2983	Phase 2
0.7962	Intermediate Similarity	NPD7228	Approved
0.7905	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7883	Intermediate Similarity	NPD3018	Phase 2
0.7871	Intermediate Similarity	NPD7199	Phase 2
0.7857	Intermediate Similarity	NPD1613	Approved
0.7857	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7808	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD7240	Approved
0.7754	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD1357	Approved
0.7703	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7671	Intermediate Similarity	NPD6674	Discontinued
0.7571	Intermediate Similarity	NPD4908	Phase 1
0.7517	Intermediate Similarity	NPD7124	Phase 2
0.7468	Intermediate Similarity	NPD5494	Approved
0.7465	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD6111	Discontinued
0.7445	Intermediate Similarity	NPD1610	Phase 2
0.7436	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD3384	Approved
0.7419	Intermediate Similarity	NPD3383	Approved
0.7419	Intermediate Similarity	NPD3382	Approved
0.7415	Intermediate Similarity	NPD1375	Discontinued
0.741	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD3818	Discontinued
0.7386	Intermediate Similarity	NPD1653	Approved
0.7376	Intermediate Similarity	NPD2861	Phase 2
0.7347	Intermediate Similarity	NPD3539	Phase 1
0.7333	Intermediate Similarity	NPD5536	Phase 2
0.7319	Intermediate Similarity	NPD1091	Approved
0.731	Intermediate Similarity	NPD3657	Discovery
0.7297	Intermediate Similarity	NPD3540	Phase 1
0.7297	Intermediate Similarity	NPD7266	Discontinued
0.7285	Intermediate Similarity	NPD6783	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD5058	Phase 3
0.7255	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD3620	Phase 2
0.7241	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4005	Discontinued
0.7222	Intermediate Similarity	NPD5109	Approved
0.7222	Intermediate Similarity	NPD5110	Phase 2
0.7222	Intermediate Similarity	NPD5111	Phase 2
0.7214	Intermediate Similarity	NPD4749	Approved
0.7212	Intermediate Similarity	NPD7074	Phase 3
0.72	Intermediate Similarity	NPD4237	Approved
0.72	Intermediate Similarity	NPD4236	Phase 3
0.7197	Intermediate Similarity	NPD1934	Approved
0.7183	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD4108	Discontinued
0.7161	Intermediate Similarity	NPD4210	Discontinued
0.7153	Intermediate Similarity	NPD1548	Phase 1
0.7152	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD2978	Approved
0.7152	Intermediate Similarity	NPD2977	Approved
0.7152	Intermediate Similarity	NPD4110	Phase 3
0.7152	Intermediate Similarity	NPD7054	Approved
0.7143	Intermediate Similarity	NPD228	Approved
0.7108	Intermediate Similarity	NPD7472	Approved
0.7107	Intermediate Similarity	NPD3817	Phase 2
0.7103	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5327	Phase 3
0.7083	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD4675	Approved
0.707	Intermediate Similarity	NPD4678	Approved
0.707	Intermediate Similarity	NPD7028	Phase 2
0.7063	Intermediate Similarity	NPD3882	Suspended
0.7063	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7157	Approved
0.705	Intermediate Similarity	NPD5125	Phase 3
0.705	Intermediate Similarity	NPD5126	Approved
0.7047	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD2684	Approved
0.7044	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7466	Approved
0.7039	Intermediate Similarity	NPD6331	Phase 2
0.7034	Intermediate Similarity	NPD4625	Phase 3
0.7032	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4357	Discontinued
0.7012	Intermediate Similarity	NPD5242	Approved
0.7007	Intermediate Similarity	NPD4060	Phase 1
0.7006	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2438	Suspended
0.7	Intermediate Similarity	NPD5353	Approved
0.7	Intermediate Similarity	NPD3454	Phase 3
0.7	Intermediate Similarity	NPD2161	Phase 2
0.6992	Remote Similarity	NPD3022	Approved
0.6992	Remote Similarity	NPD3021	Approved
0.6982	Remote Similarity	NPD7808	Phase 3
0.698	Remote Similarity	NPD6895	Approved
0.698	Remote Similarity	NPD6896	Approved
0.6978	Remote Similarity	NPD5585	Approved
0.6974	Remote Similarity	NPD5698	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6964	Remote Similarity	NPD6797	Phase 2
0.6963	Remote Similarity	NPD7843	Approved
0.6963	Remote Similarity	NPD5535	Approved
0.6959	Remote Similarity	NPD6355	Discontinued
0.6959	Remote Similarity	NPD5735	Approved
0.6946	Remote Similarity	NPD5844	Phase 1
0.6944	Remote Similarity	NPD7680	Approved
0.6939	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD1726	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD2801	Approved
0.6933	Remote Similarity	NPD5588	Approved
0.6929	Remote Similarity	NPD17	Approved
0.6928	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD3892	Phase 2
0.6923	Remote Similarity	NPD7251	Discontinued
0.6923	Remote Similarity	NPD6559	Discontinued
0.6914	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD3926	Phase 2
0.6903	Remote Similarity	NPD5297	Approved
0.6892	Remote Similarity	NPD2979	Phase 3
0.6892	Remote Similarity	NPD2238	Phase 2
0.6889	Remote Similarity	NPD5005	Approved
0.6889	Remote Similarity	NPD5006	Approved
0.6887	Remote Similarity	NPD2796	Approved
0.6883	Remote Similarity	NPD2219	Phase 1
0.6882	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD7243	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD919	Approved
0.6867	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4538	Approved
0.6867	Remote Similarity	NPD6166	Phase 2
0.6867	Remote Similarity	NPD4537	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4536	Approved
0.6866	Remote Similarity	NPD5451	Approved
0.6863	Remote Similarity	NPD5177	Phase 3
0.6863	Remote Similarity	NPD3060	Approved
0.6857	Remote Similarity	NPD5691	Approved
0.6853	Remote Similarity	NPD3600	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD6232	Discontinued
0.6842	Remote Similarity	NPD5763	Approved
0.6842	Remote Similarity	NPD5762	Approved
0.6842	Remote Similarity	NPD1358	Approved
0.6826	Remote Similarity	NPD7473	Discontinued
0.6824	Remote Similarity	NPD7685	Pre-registration
0.6815	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD6387	Discontinued
0.681	Remote Similarity	NPD4055	Discovery
0.6806	Remote Similarity	NPD8651	Approved
0.6806	Remote Similarity	NPD2922	Phase 1
0.6803	Remote Similarity	NPD7095	Approved
0.68	Remote Similarity	NPD2492	Phase 1
0.6788	Remote Similarity	NPD1247	Approved
0.6786	Remote Similarity	NPD1182	Approved
0.6784	Remote Similarity	NPD7549	Discontinued
0.6783	Remote Similarity	NPD1840	Phase 2
0.6783	Remote Similarity	NPD1608	Approved
0.6782	Remote Similarity	NPD6841	Approved
0.6782	Remote Similarity	NPD6843	Phase 3
0.6782	Remote Similarity	NPD6842	Approved
0.6779	Remote Similarity	NPD1558	Phase 1
0.6779	Remote Similarity	NPD4140	Approved
0.6772	Remote Similarity	NPD5976	Discontinued
0.677	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6767	Remote Similarity	NPD3134	Approved
0.6765	Remote Similarity	NPD1137	Approved
0.6765	Remote Similarity	NPD1139	Approved
0.676	Remote Similarity	NPD4420	Approved
0.6757	Remote Similarity	NPD5718	Phase 2
0.6755	Remote Similarity	NPD7097	Phase 1
0.6753	Remote Similarity	NPD1652	Phase 2
0.6753	Remote Similarity	NPD4162	Approved
0.6752	Remote Similarity	NPD4123	Phase 3
0.6747	Remote Similarity	NPD3787	Discontinued
0.6747	Remote Similarity	NPD7229	Phase 3
0.6741	Remote Similarity	NPD4750	Phase 3
0.6738	Remote Similarity	NPD1651	Approved
0.6736	Remote Similarity	NPD3685	Discontinued
0.6736	Remote Similarity	NPD4359	Approved
0.6733	Remote Similarity	NPD230	Phase 1
0.6733	Remote Similarity	NPD5124	Phase 1
0.6733	Remote Similarity	NPD1933	Approved
0.6733	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6728	Remote Similarity	NPD8455	Phase 2
0.6715	Remote Similarity	NPD1138	Approved
0.6713	Remote Similarity	NPD422	Phase 1

Structure

CID261812 OpenBabel06191716062D 30 33 0 0 1 0 0 0 0 0999 V2000 6.1559 -1.9498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8474 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8474 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.3955 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 5.4128 -1.2807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4346 -1.4886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3833 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -0.2862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9346 -0.6226 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1154 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2493 2.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -2.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9814 1.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 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 4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 17 2 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 1 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 2 1 1 0 0 0 13 21 1 0 0 0 0 16 22 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 14 1 1 0 0 0 20 30 1 0 0 0 0 21 15 1 6 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11080226
ChEMBL	CHEMBL1821993
ZINC

Physicochemical Properties

Molecular Weight:	416.18
ALogP:	-0.498
MLogP:	3.22
XLogP:	3.007
# Rotatable Bonds:	12
Polar Surface Area:	64.61
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	30

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