NPASS Natural Product

Natural Product: NPC474481

Natural Product ID:	NPC474481
Common Name:	Pawhuskin B
IUPAC Name:	4-[(E)-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]ethenyl]benzene-1,2-diol
Synonyms:
Molecular Formula:	C24H26O4
Standard InCHIKey:	UAIWPLZXOFABMI-VOTSOKGWSA-N
Standard InCHI:	InChI=1S/C24H26O4/c1-16(2)5-4-11-24(3)12-10-19-21(26)14-18(15-23(19)28-24)7-6-17-8-9-20(25)22(27)13-17/h5-10,12-15,25-27H,4,11H2,1-3H3/b7-6+
Canonical SMILES:	CC(=CCCC1(C)C=Cc2c(O1)cc(cc2O)/C=C/c1ccc(c(c1)O)O)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
NPO6957	Dalea purpurea	Species	Fabaceae	Eukaryota				PMID[14738380]

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ki	=	11400	nM	PubChem BioAssay data set

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 NPC474481 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	294
0.1-0.2	1376
0.2-0.3	3280
0.3-0.4	8967
0.4-0.5	3788
0.5-0.6	2615
0.6-0.7	4572
0.7-0.8	4861
0.8-0.85	748
0.85-0.9	339
0.9-0.95	48
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9762	High Similarity	NPC36661
0.9462	High Similarity	NPC35550
0.9355	High Similarity	NPC270030
0.9302	High Similarity	NPC168059
0.9302	High Similarity	NPC229442
0.9219	High Similarity	NPC91291
0.9206	High Similarity	NPC244364
0.916	High Similarity	NPC151224
0.9154	High Similarity	NPC11060
0.9134	High Similarity	NPC46978
0.9134	High Similarity	NPC210355
0.9127	High Similarity	NPC82483
0.9127	High Similarity	NPC265483
0.9127	High Similarity	NPC299584
0.9104	High Similarity	NPC71046
0.9091	High Similarity	NPC227503
0.9091	High Similarity	NPC230734
0.9091	High Similarity	NPC474639
0.9084	High Similarity	NPC317380
0.9077	High Similarity	NPC127624
0.9077	High Similarity	NPC86655
0.9077	High Similarity	NPC202762
0.907	High Similarity	NPC214860
0.9062	High Similarity	NPC226331
0.9062	High Similarity	NPC46274
0.9055	High Similarity	NPC28730
0.9055	High Similarity	NPC78974
0.9055	High Similarity	NPC223136
0.9055	High Similarity	NPC18924
0.9055	High Similarity	NPC214406
0.9055	High Similarity	NPC476006
0.9055	High Similarity	NPC103823
0.9055	High Similarity	NPC44748
0.9048	High Similarity	NPC122792
0.9048	High Similarity	NPC228972
0.9024	High Similarity	NPC137294
0.9024	High Similarity	NPC85895
0.9015	High Similarity	NPC112246
0.9015	High Similarity	NPC112939
0.9015	High Similarity	NPC94750
0.9015	High Similarity	NPC473413
0.9015	High Similarity	NPC164787
0.9015	High Similarity	NPC474206
0.9015	High Similarity	NPC470356
0.9015	High Similarity	NPC121812
0.9008	High Similarity	NPC94236
0.9008	High Similarity	NPC475840
0.9008	High Similarity	NPC37196
0.9	High Similarity	NPC82503
0.8992	High Similarity	NPC45824
0.8984	High Similarity	NPC246620
0.8984	High Similarity	NPC282000
0.8984	High Similarity	NPC5447
0.8984	High Similarity	NPC124452
0.8984	High Similarity	NPC74817
0.8984	High Similarity	NPC159968
0.8984	High Similarity	NPC250432
0.8984	High Similarity	NPC470699
0.8984	High Similarity	NPC236791
0.8984	High Similarity	NPC293054
0.8984	High Similarity	NPC236760
0.8984	High Similarity	NPC169474
0.8984	High Similarity	NPC324112
0.8984	High Similarity	NPC82679
0.8976	High Similarity	NPC234400
0.8976	High Similarity	NPC60885
0.8968	High Similarity	NPC95168
0.8968	High Similarity	NPC136319
0.8963	High Similarity	NPC265075
0.896	High Similarity	NPC145780
0.8947	High Similarity	NPC306441
0.8947	High Similarity	NPC16435
0.8947	High Similarity	NPC270456
0.8947	High Similarity	NPC265433
0.8947	High Similarity	NPC248727
0.8947	High Similarity	NPC234952
0.8947	High Similarity	NPC302701
0.8947	High Similarity	NPC162659
0.8947	High Similarity	NPC269091
0.8939	High Similarity	NPC106215
0.8939	High Similarity	NPC66840
0.8939	High Similarity	NPC256307
0.8931	High Similarity	NPC161203
0.8923	High Similarity	NPC472338
0.8913	High Similarity	NPC233980
0.8906	High Similarity	NPC181361
0.8905	High Similarity	NPC469795
0.8897	High Similarity	NPC475891
0.8897	High Similarity	NPC204347
0.8897	High Similarity	NPC2613
0.8897	High Similarity	NPC59841
0.8889	High Similarity	NPC71579
0.8889	High Similarity	NPC234568
0.8889	High Similarity	NPC262253
0.8889	High Similarity	NPC473411
0.8881	High Similarity	NPC276490
0.8881	High Similarity	NPC211549
0.8881	High Similarity	NPC103976
0.8881	High Similarity	NPC474282
0.8881	High Similarity	NPC326797
0.8881	High Similarity	NPC474886
0.8881	High Similarity	NPC102904
0.8881	High Similarity	NPC107551
0.8881	High Similarity	NPC176051
0.888	High Similarity	NPC218753
0.8872	High Similarity	NPC281521
0.8872	High Similarity	NPC472337
0.8872	High Similarity	NPC255147
0.8872	High Similarity	NPC260898
0.8872	High Similarity	NPC61946
0.8872	High Similarity	NPC47398
0.8872	High Similarity	NPC201357
0.8872	High Similarity	NPC234333
0.8871	High Similarity	NPC226629
0.8855	High Similarity	NPC472597
0.8846	High Similarity	NPC58164
0.8846	High Similarity	NPC10225
0.8837	High Similarity	NPC216836
0.8828	High Similarity	NPC57490
0.8828	High Similarity	NPC475169
0.8828	High Similarity	NPC472093
0.8828	High Similarity	NPC105925
0.8828	High Similarity	NPC221077
0.8828	High Similarity	NPC298757
0.8828	High Similarity	NPC251855
0.8828	High Similarity	NPC117214
0.8828	High Similarity	NPC193544
0.8828	High Similarity	NPC203133
0.8828	High Similarity	NPC208950
0.8828	High Similarity	NPC17943
0.8828	High Similarity	NPC116907
0.8828	High Similarity	NPC233410
0.8815	High Similarity	NPC127218
0.8815	High Similarity	NPC25966
0.8815	High Similarity	NPC319647
0.8815	High Similarity	NPC245207
0.8815	High Similarity	NPC70682
0.8815	High Similarity	NPC260741
0.8815	High Similarity	NPC32630
0.881	High Similarity	NPC75713
0.881	High Similarity	NPC212965
0.8806	High Similarity	NPC472334
0.8806	High Similarity	NPC472336
0.8806	High Similarity	NPC470802
0.8797	High Similarity	NPC170694
0.8788	High Similarity	NPC131128
0.8788	High Similarity	NPC61477
0.8788	High Similarity	NPC78770
0.8788	High Similarity	NPC474134
0.8788	High Similarity	NPC126029
0.8788	High Similarity	NPC219876
0.8788	High Similarity	NPC261619
0.8788	High Similarity	NPC35932
0.8788	High Similarity	NPC185604
0.8788	High Similarity	NPC7903
0.8788	High Similarity	NPC469611
0.8788	High Similarity	NPC160991
0.8788	High Similarity	NPC15658
0.8788	High Similarity	NPC184447
0.8788	High Similarity	NPC16208
0.8779	High Similarity	NPC299221
0.8779	High Similarity	NPC229231
0.8779	High Similarity	NPC311680
0.8779	High Similarity	NPC126836
0.8779	High Similarity	NPC234488
0.8779	High Similarity	NPC51840
0.8769	High Similarity	NPC154866
0.8769	High Similarity	NPC28765
0.8768	High Similarity	NPC473845
0.875	High Similarity	NPC159132
0.875	High Similarity	NPC22317
0.875	High Similarity	NPC309124
0.875	High Similarity	NPC184797
0.875	High Similarity	NPC198038
0.8741	High Similarity	NPC25111
0.8741	High Similarity	NPC201145
0.8741	High Similarity	NPC6262
0.8741	High Similarity	NPC272157
0.8741	High Similarity	NPC242715
0.8741	High Similarity	NPC56329
0.8741	High Similarity	NPC90615
0.8741	High Similarity	NPC73535
0.874	High Similarity	NPC120638
0.874	High Similarity	NPC74137
0.8731	High Similarity	NPC10314
0.8731	High Similarity	NPC69029
0.8731	High Similarity	NPC108198
0.8731	High Similarity	NPC313081
0.8731	High Similarity	NPC294884
0.8731	High Similarity	NPC158142
0.8731	High Similarity	NPC195022
0.8731	High Similarity	NPC200557
0.873	High Similarity	NPC166759
0.8722	High Similarity	NPC469610
0.8722	High Similarity	NPC263064
0.8722	High Similarity	NPC269528
0.8714	High Similarity	NPC474397
0.8712	High Similarity	NPC268266
0.8712	High Similarity	NPC42760
0.8712	High Similarity	NPC220825

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474481 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	302
0.1-0.2	970
0.2-0.3	1596
0.3-0.4	2808
0.4-0.5	1706
0.5-0.6	965
0.6-0.7	655
0.7-0.8	143
0.8-0.85	9
0.85-0.9	6
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9062	High Similarity	NPD1529	Clinical (unspecified phase)
0.8984	High Similarity	NPD1530	Clinical (unspecified phase)
0.8788	High Similarity	NPD1612	Clinical (unspecified phase)
0.8788	High Similarity	NPD1613	Approved
0.8561	High Similarity	NPD3027	Phase 3
0.8561	High Similarity	NPD4625	Phase 3
0.8527	High Similarity	NPD4749	Approved
0.8492	Intermediate Similarity	NPD1548	Phase 1
0.8346	Intermediate Similarity	NPD4908	Phase 1
0.8231	Intermediate Similarity	NPD1610	Phase 2
0.8222	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1511	Approved
0.8134	Intermediate Similarity	NPD3018	Phase 2
0.8088	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1512	Approved
0.8054	Intermediate Similarity	NPD2801	Approved
0.797	Intermediate Similarity	NPD2983	Phase 2
0.797	Intermediate Similarity	NPD2982	Phase 2
0.7955	Intermediate Similarity	NPD422	Phase 1
0.7933	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD2981	Phase 2
0.7867	Intermediate Similarity	NPD1934	Approved
0.7838	Intermediate Similarity	NPD1653	Approved
0.7817	Intermediate Similarity	NPD6100	Approved
0.7817	Intermediate Similarity	NPD6099	Approved
0.7795	Intermediate Similarity	NPD228	Approved
0.7737	Intermediate Similarity	NPD2861	Phase 2
0.7714	Intermediate Similarity	NPD1558	Phase 1
0.7712	Intermediate Similarity	NPD3882	Suspended
0.7704	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7698	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6671	Approved
0.7655	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7638	Intermediate Similarity	NPD3022	Approved
0.7638	Intermediate Similarity	NPD3021	Approved
0.7603	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD1242	Phase 1
0.7538	Intermediate Similarity	NPD5283	Phase 1
0.7536	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3817	Phase 2
0.7517	Intermediate Similarity	NPD7447	Phase 1
0.7517	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD3540	Phase 1
0.75	Intermediate Similarity	NPD4750	Phase 3
0.7484	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6166	Phase 2
0.7483	Intermediate Similarity	NPD3750	Approved
0.7465	Intermediate Similarity	NPD4060	Phase 1
0.7453	Intermediate Similarity	NPD7054	Approved
0.745	Intermediate Similarity	NPD7213	Phase 3
0.745	Intermediate Similarity	NPD7212	Phase 2
0.7448	Intermediate Similarity	NPD3539	Phase 1
0.7426	Intermediate Similarity	NPD1091	Approved
0.7413	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD5124	Phase 1
0.7407	Intermediate Similarity	NPD7472	Approved
0.74	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD3818	Discontinued
0.7391	Intermediate Similarity	NPD6696	Suspended
0.7391	Intermediate Similarity	NPD3225	Approved
0.7389	Intermediate Similarity	NPD6234	Discontinued
0.7386	Intermediate Similarity	NPD4678	Approved
0.7386	Intermediate Similarity	NPD4675	Approved
0.7376	Intermediate Similarity	NPD7095	Approved
0.7362	Intermediate Similarity	NPD6797	Phase 2
0.736	Intermediate Similarity	NPD940	Approved
0.736	Intermediate Similarity	NPD846	Approved
0.7344	Intermediate Similarity	NPD290	Approved
0.7329	Intermediate Similarity	NPD1551	Phase 2
0.7319	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD7251	Discontinued
0.7301	Intermediate Similarity	NPD7074	Phase 3
0.7297	Intermediate Similarity	NPD1652	Phase 2
0.7297	Intermediate Similarity	NPD6674	Discontinued
0.7296	Intermediate Similarity	NPD7199	Phase 2
0.7287	Intermediate Similarity	NPD2684	Approved
0.7286	Intermediate Similarity	NPD6584	Phase 3
0.7279	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1778	Approved
0.7266	Intermediate Similarity	NPD8651	Approved
0.7266	Intermediate Similarity	NPD968	Approved
0.726	Intermediate Similarity	NPD1510	Phase 2
0.725	Intermediate Similarity	NPD6232	Discontinued
0.7244	Intermediate Similarity	NPD1465	Phase 2
0.7241	Intermediate Similarity	NPD1607	Approved
0.7239	Intermediate Similarity	NPD5844	Phase 1
0.723	Intermediate Similarity	NPD1549	Phase 2
0.7222	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD3620	Phase 2
0.7219	Intermediate Similarity	NPD4357	Discontinued
0.7214	Intermediate Similarity	NPD2797	Approved
0.7211	Intermediate Similarity	NPD2796	Approved
0.7205	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7843	Approved
0.7197	Intermediate Similarity	NPD5535	Approved
0.7185	Intermediate Similarity	NPD5536	Phase 2
0.7179	Intermediate Similarity	NPD37	Approved
0.7172	Intermediate Similarity	NPD230	Phase 1
0.7169	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7808	Phase 3
0.7164	Intermediate Similarity	NPD7157	Approved
0.7162	Intermediate Similarity	NPD7266	Discontinued
0.7162	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD4380	Phase 2
0.7152	Intermediate Similarity	NPD4965	Approved
0.7152	Intermediate Similarity	NPD4966	Approved
0.7152	Intermediate Similarity	NPD4967	Phase 2
0.7143	Intermediate Similarity	NPD4308	Phase 3
0.7143	Intermediate Similarity	NPD7033	Discontinued
0.7143	Intermediate Similarity	NPD3748	Approved
0.7133	Intermediate Similarity	NPD3892	Phase 2
0.7124	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7117	Intermediate Similarity	NPD7473	Discontinued
0.7114	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7075	Discontinued
0.7107	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6799	Approved
0.7103	Intermediate Similarity	NPD1240	Approved
0.7103	Intermediate Similarity	NPD943	Approved
0.7097	Intermediate Similarity	NPD4005	Discontinued
0.7086	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6190	Approved
0.7083	Intermediate Similarity	NPD8053	Approved
0.7083	Intermediate Similarity	NPD3268	Approved
0.7083	Intermediate Similarity	NPD8054	Approved
0.7083	Intermediate Similarity	NPD6798	Discontinued
0.7075	Intermediate Similarity	NPD4536	Approved
0.7075	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD4538	Approved
0.7073	Intermediate Similarity	NPD7228	Approved
0.7071	Intermediate Similarity	NPD6582	Phase 2
0.7071	Intermediate Similarity	NPD6583	Phase 3
0.7066	Intermediate Similarity	NPD7549	Discontinued
0.7063	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD4123	Phase 3
0.7059	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD5735	Approved
0.7055	Intermediate Similarity	NPD4340	Discontinued
0.7051	Intermediate Similarity	NPD6599	Discontinued
0.705	Intermediate Similarity	NPD3705	Approved
0.7048	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD6516	Phase 2
0.7029	Intermediate Similarity	NPD4626	Approved
0.7029	Intermediate Similarity	NPD5846	Approved
0.7025	Intermediate Similarity	NPD7819	Suspended
0.7025	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD7466	Approved
0.702	Intermediate Similarity	NPD4628	Phase 3
0.7016	Intermediate Similarity	NPD2934	Approved
0.7016	Intermediate Similarity	NPD2933	Approved
0.7015	Intermediate Similarity	NPD1398	Phase 1
0.7013	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD4097	Suspended
0.7006	Intermediate Similarity	NPD6559	Discontinued
0.7	Intermediate Similarity	NPD1608	Approved
0.7	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD7340	Approved
0.6981	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5402	Approved
0.6978	Remote Similarity	NPD3496	Discontinued
0.6975	Remote Similarity	NPD6959	Discontinued
0.6974	Remote Similarity	NPD2677	Approved
0.6974	Remote Similarity	NPD2219	Phase 1
0.6968	Remote Similarity	NPD5403	Approved
0.6962	Remote Similarity	NPD6801	Discontinued
0.696	Remote Similarity	NPD844	Approved
0.696	Remote Similarity	NPD2859	Approved
0.696	Remote Similarity	NPD2860	Approved
0.6957	Remote Similarity	NPD1357	Approved
0.6954	Remote Similarity	NPD3060	Approved
0.6944	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6355	Discontinued
0.6939	Remote Similarity	NPD447	Suspended
0.6937	Remote Similarity	NPD7768	Phase 2
0.6933	Remote Similarity	NPD5763	Approved
0.6933	Remote Similarity	NPD5762	Approved
0.6929	Remote Similarity	NPD3020	Approved
0.6929	Remote Similarity	NPD1611	Approved
0.6928	Remote Similarity	NPD5058	Phase 3
0.6928	Remote Similarity	NPD7124	Phase 2
0.6918	Remote Similarity	NPD2674	Phase 3
0.6918	Remote Similarity	NPD6233	Phase 2
0.6914	Remote Similarity	NPD5494	Approved
0.6913	Remote Similarity	NPD5960	Phase 3
0.6913	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD5588	Approved
0.6913	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD6331	Phase 2
0.6901	Remote Similarity	NPD2922	Phase 1
0.6899	Remote Similarity	NPD7411	Suspended
0.6899	Remote Similarity	NPD6072	Discontinued
0.6899	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6871	Remote Similarity	NPD2238	Phase 2

Structure

NPC474481 OpenBabel07101719142D 28 30 0 0 1 0 0 0 0 0999 V2000 -3.9533 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.3105 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 3.4641 -0.0000 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 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 -1.8320 -0.7588 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 6.0622 -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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 0.3966 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 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 6.9282 -0.0000 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 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 7.7942 -0.5000 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 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 24 1 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11199792
ChEMBL	CHEMBL469723
ZINC

Physicochemical Properties

Molecular Weight:	378.18
ALogP:	1.6226
MLogP:	3.66
XLogP:	5.807
# Rotatable Bonds:	11
Polar Surface Area:	69.92
# H-Bond Aceptor:	0
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	28

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