NPASS Natural Product

Natural Product: NPC3980

Natural Product ID:	NPC3980
Common Name:	2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-3,5,7-Trihydroxy-8-(2-Methylbut-3-En-2-Yl)Chromen-4-One
IUPAC Name:	2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one
Synonyms:
Molecular Formula:	C25H26O7
Standard InCHIKey:	XCKYBRFHABGHMT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C25H26O7/c1-6-25(4,5)19-16(27)11-15(26)18-21(30)22(31)23(32-24(18)19)14-9-13(8-7-12(2)3)20(29)17(28)10-14/h6-7,9-11,26-29,31H,1,8H2,2-5H3
Canonical SMILES:	C=CC(c1c(O)cc(c2c1oc(c1cc(O)c(c(c1)CC=C(C)C)O)c(c2=O)O)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
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota				PMID[12419367]

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
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	4300	nM	20421396

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 NPC3980 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	327
0.1-0.2	1274
0.2-0.3	2358
0.3-0.4	6152
0.4-0.5	6899
0.5-0.6	2538
0.6-0.7	3548
0.7-0.8	4377
0.8-0.85	1707
0.85-0.9	1263
0.9-0.95	426
0.95-1	20

Similarity Score	Similarity Level	Natural Product ID
0.9797	High Similarity	NPC63187
0.9797	High Similarity	NPC37684
0.9797	High Similarity	NPC157784
0.973	High Similarity	NPC59162
0.973	High Similarity	NPC304295
0.973	High Similarity	NPC205046
0.9673	High Similarity	NPC78332
0.9669	High Similarity	NPC273843
0.9667	High Similarity	NPC133392
0.9662	High Similarity	NPC3825
0.9662	High Similarity	NPC88804
0.9608	High Similarity	NPC187354
0.9605	High Similarity	NPC197856
0.9605	High Similarity	NPC46736
0.9603	High Similarity	NPC475799
0.9603	High Similarity	NPC13779
0.9542	High Similarity	NPC297212
0.9542	High Similarity	NPC476283
0.9542	High Similarity	NPC476280
0.9539	High Similarity	NPC237418
0.9477	High Similarity	NPC185258
0.9477	High Similarity	NPC172770
0.947	High Similarity	NPC170492
0.9467	High Similarity	NPC154345
0.9463	High Similarity	NPC87125
0.9463	High Similarity	NPC270465
0.9419	High Similarity	NPC206605
0.9416	High Similarity	NPC45146
0.9416	High Similarity	NPC235018
0.9412	High Similarity	NPC187745
0.9412	High Similarity	NPC161960
0.9412	High Similarity	NPC304008
0.9412	High Similarity	NPC79053
0.9408	High Similarity	NPC80534
0.9408	High Similarity	NPC56786
0.9404	High Similarity	NPC471982
0.9404	High Similarity	NPC249570
0.94	High Similarity	NPC286342
0.94	High Similarity	NPC188871
0.94	High Similarity	NPC149127
0.9392	High Similarity	NPC179271
0.9392	High Similarity	NPC20791
0.9367	High Similarity	NPC165456
0.9359	High Similarity	NPC12461
0.9359	High Similarity	NPC476295
0.9355	High Similarity	NPC32694
0.9355	High Similarity	NPC472275
0.9355	High Similarity	NPC234644
0.9351	High Similarity	NPC22192
0.9351	High Similarity	NPC235448
0.9346	High Similarity	NPC115853
0.9346	High Similarity	NPC276444
0.9346	High Similarity	NPC471985
0.9342	High Similarity	NPC78326
0.9342	High Similarity	NPC476631
0.9342	High Similarity	NPC213896
0.9342	High Similarity	NPC270620
0.9342	High Similarity	NPC189130
0.9342	High Similarity	NPC192083
0.9342	High Similarity	NPC236223
0.9342	High Similarity	NPC179126
0.9338	High Similarity	NPC54394
0.9338	High Similarity	NPC252933
0.9338	High Similarity	NPC260895
0.9338	High Similarity	NPC125062
0.9338	High Similarity	NPC200740
0.9329	High Similarity	NPC74881
0.9329	High Similarity	NPC108406
0.9329	High Similarity	NPC51443
0.9304	High Similarity	NPC476306
0.929	High Similarity	NPC28241
0.929	High Similarity	NPC80375
0.929	High Similarity	NPC282009
0.929	High Similarity	NPC287328
0.929	High Similarity	NPC246478
0.929	High Similarity	NPC188433
0.9286	High Similarity	NPC476630
0.9286	High Similarity	NPC180011
0.9286	High Similarity	NPC219867
0.9286	High Similarity	NPC218871
0.9281	High Similarity	NPC321779
0.9281	High Similarity	NPC472280
0.9281	High Similarity	NPC234255
0.9276	High Similarity	NPC237994
0.9276	High Similarity	NPC106976
0.9276	High Similarity	NPC55205
0.9276	High Similarity	NPC82325
0.9276	High Similarity	NPC279989
0.9272	High Similarity	NPC50728
0.9272	High Similarity	NPC166753
0.9262	High Similarity	NPC169749
0.9257	High Similarity	NPC9117
0.9257	High Similarity	NPC212932
0.9257	High Similarity	NPC11700
0.9257	High Similarity	NPC24821
0.9257	High Similarity	NPC279121
0.9257	High Similarity	NPC293053
0.9257	High Similarity	NPC190637
0.9236	High Similarity	NPC472625
0.9236	High Similarity	NPC303460
0.9236	High Similarity	NPC306321
0.9236	High Similarity	NPC220313
0.9231	High Similarity	NPC57715
0.9231	High Similarity	NPC471499
0.9231	High Similarity	NPC289771
0.9226	High Similarity	NPC210459
0.9226	High Similarity	NPC280680
0.9221	High Similarity	NPC291878
0.9221	High Similarity	NPC142339
0.9221	High Similarity	NPC170026
0.9221	High Similarity	NPC49824
0.9221	High Similarity	NPC471500
0.9221	High Similarity	NPC195796
0.9221	High Similarity	NPC472455
0.9221	High Similarity	NPC265511
0.9221	High Similarity	NPC282307
0.9221	High Similarity	NPC278778
0.9221	High Similarity	NPC191146
0.9221	High Similarity	NPC68093
0.9221	High Similarity	NPC35038
0.9216	High Similarity	NPC227337
0.9216	High Similarity	NPC58382
0.9216	High Similarity	NPC162351
0.9216	High Similarity	NPC70433
0.9216	High Similarity	NPC49402
0.9216	High Similarity	NPC273462
0.9216	High Similarity	NPC74924
0.9216	High Similarity	NPC298692
0.9216	High Similarity	NPC33051
0.9211	High Similarity	NPC236769
0.9211	High Similarity	NPC133953
0.9211	High Similarity	NPC28274
0.9211	High Similarity	NPC50403
0.9205	High Similarity	NPC223579
0.9205	High Similarity	NPC195351
0.9205	High Similarity	NPC177298
0.9205	High Similarity	NPC287101
0.9205	High Similarity	NPC48479
0.9205	High Similarity	NPC38545
0.9205	High Similarity	NPC269420
0.9205	High Similarity	NPC183950
0.9205	High Similarity	NPC171916
0.9205	High Similarity	NPC159103
0.9205	High Similarity	NPC137062
0.9205	High Similarity	NPC52005
0.9195	High Similarity	NPC216538
0.9195	High Similarity	NPC326500
0.9195	High Similarity	NPC70136
0.9195	High Similarity	NPC273538
0.9189	High Similarity	NPC200694
0.9189	High Similarity	NPC473042
0.9189	High Similarity	NPC175013
0.9177	High Similarity	NPC472277
0.9177	High Similarity	NPC62261
0.9172	High Similarity	NPC211107
0.9172	High Similarity	NPC474162
0.9172	High Similarity	NPC474150
0.9172	High Similarity	NPC470694
0.9172	High Similarity	NPC329760
0.9167	High Similarity	NPC471973
0.9167	High Similarity	NPC470183
0.9167	High Similarity	NPC192686
0.9167	High Similarity	NPC476980
0.9167	High Similarity	NPC36217
0.9167	High Similarity	NPC328102
0.9167	High Similarity	NPC119209
0.9167	High Similarity	NPC321399
0.9167	High Similarity	NPC470326
0.9167	High Similarity	NPC204290
0.9167	High Similarity	NPC118256
0.9161	High Similarity	NPC471479
0.9161	High Similarity	NPC471515
0.9161	High Similarity	NPC224137
0.9161	High Similarity	NPC93376
0.9161	High Similarity	NPC474681
0.9161	High Similarity	NPC218313
0.9161	High Similarity	NPC189179
0.9161	High Similarity	NPC67876
0.9161	High Similarity	NPC136674
0.9161	High Similarity	NPC471209
0.9161	High Similarity	NPC291508
0.9161	High Similarity	NPC236796
0.9161	High Similarity	NPC474055
0.9161	High Similarity	NPC227192
0.9161	High Similarity	NPC203891
0.9161	High Similarity	NPC101830
0.9161	High Similarity	NPC27337
0.9161	High Similarity	NPC75215
0.9161	High Similarity	NPC472598
0.9161	High Similarity	NPC110070
0.9161	High Similarity	NPC78225
0.9156	High Similarity	NPC57674
0.9156	High Similarity	NPC67396
0.9156	High Similarity	NPC471116
0.9156	High Similarity	NPC477503
0.9156	High Similarity	NPC201451
0.9156	High Similarity	NPC26227
0.9156	High Similarity	NPC200761
0.9156	High Similarity	NPC44079
0.9156	High Similarity	NPC214138

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC3980 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	353
0.1-0.2	909
0.2-0.3	1549
0.3-0.4	2595
0.4-0.5	1958
0.5-0.6	1088
0.6-0.7	515
0.7-0.8	142
0.8-0.85	36
0.85-0.9	10
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9392	High Similarity	NPD1512	Approved
0.9342	High Similarity	NPD2393	Clinical (unspecified phase)
0.9257	High Similarity	NPD1511	Approved
0.9195	High Similarity	NPD4378	Clinical (unspecified phase)
0.9091	High Similarity	NPD2801	Approved
0.9026	High Similarity	NPD1934	Approved
0.8854	High Similarity	NPD3882	Suspended
0.882	High Similarity	NPD6168	Clinical (unspecified phase)
0.882	High Similarity	NPD6167	Clinical (unspecified phase)
0.882	High Similarity	NPD6166	Phase 2
0.879	High Similarity	NPD3817	Phase 2
0.8571	High Similarity	NPD7410	Clinical (unspecified phase)
0.8562	High Similarity	NPD7075	Discontinued
0.8554	High Similarity	NPD6797	Phase 2
0.8535	High Similarity	NPD4380	Phase 2
0.8503	High Similarity	NPD7251	Discontinued
0.8491	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD3818	Discontinued
0.8434	Intermediate Similarity	NPD7054	Approved
0.8428	Intermediate Similarity	NPD6801	Discontinued
0.8418	Intermediate Similarity	NPD6599	Discontinued
0.8383	Intermediate Similarity	NPD7472	Approved
0.8383	Intermediate Similarity	NPD7074	Phase 3
0.8375	Intermediate Similarity	NPD7819	Suspended
0.8366	Intermediate Similarity	NPD2800	Approved
0.8355	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD6232	Discontinued
0.8344	Intermediate Similarity	NPD5494	Approved
0.8344	Intermediate Similarity	NPD1510	Phase 2
0.8343	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8343	Intermediate Similarity	NPD7808	Phase 3
0.8323	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8313	Intermediate Similarity	NPD7473	Discontinued
0.8301	Intermediate Similarity	NPD1549	Phase 2
0.8289	Intermediate Similarity	NPD2796	Approved
0.8272	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6799	Approved
0.8221	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.82	Intermediate Similarity	NPD943	Approved
0.82	Intermediate Similarity	NPD1240	Approved
0.8182	Intermediate Similarity	NPD6959	Discontinued
0.8137	Intermediate Similarity	NPD7411	Suspended
0.8092	Intermediate Similarity	NPD1607	Approved
0.8077	Intermediate Similarity	NPD3750	Approved
0.8072	Intermediate Similarity	NPD1247	Approved
0.8065	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8061	Intermediate Similarity	NPD919	Approved
0.8037	Intermediate Similarity	NPD1465	Phase 2
0.8012	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5844	Phase 1
0.7988	Intermediate Similarity	NPD5402	Approved
0.7987	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7976	Intermediate Similarity	NPD3926	Phase 2
0.7939	Intermediate Similarity	NPD7768	Phase 2
0.7935	Intermediate Similarity	NPD2935	Discontinued
0.7935	Intermediate Similarity	NPD6099	Approved
0.7935	Intermediate Similarity	NPD6100	Approved
0.7933	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7929	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD5403	Approved
0.7875	Intermediate Similarity	NPD2532	Approved
0.7875	Intermediate Similarity	NPD2534	Approved
0.7875	Intermediate Similarity	NPD2533	Approved
0.7867	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6559	Discontinued
0.7857	Intermediate Similarity	NPD6651	Approved
0.7791	Intermediate Similarity	NPD3226	Approved
0.7785	Intermediate Similarity	NPD1243	Approved
0.7785	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7784	Intermediate Similarity	NPD3749	Approved
0.7764	Intermediate Similarity	NPD5401	Approved
0.7756	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7756	Intermediate Similarity	NPD2799	Discontinued
0.7756	Intermediate Similarity	NPD3748	Approved
0.7736	Intermediate Similarity	NPD4628	Phase 3
0.7736	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1613	Approved
0.7727	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD2313	Discontinued
0.7702	Intermediate Similarity	NPD7390	Discontinued
0.7677	Intermediate Similarity	NPD230	Phase 1
0.7669	Intermediate Similarity	NPD920	Approved
0.7658	Intermediate Similarity	NPD2346	Discontinued
0.7658	Intermediate Similarity	NPD2344	Approved
0.7597	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD1551	Phase 2
0.7564	Intermediate Similarity	NPD447	Suspended
0.7561	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7558	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7546	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3027	Phase 3
0.7531	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5953	Discontinued
0.7486	Intermediate Similarity	NPD7286	Phase 2
0.7484	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3268	Approved
0.7473	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7473	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD2309	Approved
0.7459	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD2798	Approved
0.7444	Intermediate Similarity	NPD8434	Phase 2
0.7442	Intermediate Similarity	NPD7199	Phase 2
0.7429	Intermediate Similarity	NPD3751	Discontinued
0.7427	Intermediate Similarity	NPD6234	Discontinued
0.7419	Intermediate Similarity	NPD4625	Phase 3
0.7407	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD3787	Discontinued
0.7391	Intermediate Similarity	NPD4360	Phase 2
0.7391	Intermediate Similarity	NPD4363	Phase 3
0.7389	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD1203	Approved
0.7386	Intermediate Similarity	NPD2797	Approved
0.7378	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD6190	Approved
0.7355	Intermediate Similarity	NPD4908	Phase 1
0.7333	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7095	Approved
0.7303	Intermediate Similarity	NPD1608	Approved
0.7299	Intermediate Similarity	NPD5710	Approved
0.7299	Intermediate Similarity	NPD5711	Approved
0.7278	Intermediate Similarity	NPD4060	Phase 1
0.7262	Intermediate Similarity	NPD7458	Discontinued
0.7258	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD4361	Phase 2
0.7255	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1201	Approved
0.7237	Intermediate Similarity	NPD1610	Phase 2
0.7237	Intermediate Similarity	NPD422	Phase 1
0.7235	Intermediate Similarity	NPD37	Approved
0.7233	Intermediate Similarity	NPD1933	Approved
0.7222	Intermediate Similarity	NPD1471	Phase 3
0.7216	Intermediate Similarity	NPD2403	Approved
0.7209	Intermediate Similarity	NPD4967	Phase 2
0.7209	Intermediate Similarity	NPD4965	Approved
0.7209	Intermediate Similarity	NPD4966	Approved
0.7205	Intermediate Similarity	NPD7033	Discontinued
0.7205	Intermediate Similarity	NPD4308	Phase 3
0.7202	Intermediate Similarity	NPD1653	Approved
0.72	Intermediate Similarity	NPD1548	Phase 1
0.72	Intermediate Similarity	NPD7229	Phase 3
0.7196	Intermediate Similarity	NPD6778	Approved
0.7196	Intermediate Similarity	NPD6779	Approved
0.7196	Intermediate Similarity	NPD6776	Approved
0.7196	Intermediate Similarity	NPD6777	Approved
0.7196	Intermediate Similarity	NPD6782	Approved
0.7196	Intermediate Similarity	NPD6780	Approved
0.7196	Intermediate Similarity	NPD6781	Approved
0.719	Intermediate Similarity	NPD9717	Approved
0.719	Intermediate Similarity	NPD9269	Phase 2
0.719	Intermediate Similarity	NPD3972	Approved
0.7182	Intermediate Similarity	NPD8313	Approved
0.7182	Intermediate Similarity	NPD8312	Approved
0.7179	Intermediate Similarity	NPD9494	Approved
0.7161	Intermediate Similarity	NPD3266	Approved
0.7161	Intermediate Similarity	NPD1470	Approved
0.7161	Intermediate Similarity	NPD3267	Approved
0.716	Intermediate Similarity	NPD5405	Approved
0.716	Intermediate Similarity	NPD5406	Approved
0.716	Intermediate Similarity	NPD5404	Approved
0.716	Intermediate Similarity	NPD5408	Approved
0.7158	Intermediate Similarity	NPD8150	Discontinued
0.7152	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6798	Discontinued
0.7151	Intermediate Similarity	NPD4288	Approved
0.7143	Intermediate Similarity	NPD4749	Approved
0.7135	Intermediate Similarity	NPD7228	Approved
0.7134	Intermediate Similarity	NPD6832	Phase 2
0.7125	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD6355	Discontinued
0.7124	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD3300	Phase 2
0.7105	Intermediate Similarity	NPD17	Approved
0.7097	Intermediate Similarity	NPD3225	Approved
0.7091	Intermediate Similarity	NPD8166	Discontinued
0.7091	Intermediate Similarity	NPD7003	Approved
0.7083	Intermediate Similarity	NPD7435	Discontinued
0.7083	Intermediate Similarity	NPD5049	Phase 3
0.7076	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7072	Intermediate Similarity	NPD7685	Pre-registration
0.7062	Intermediate Similarity	NPD5242	Approved
0.7062	Intermediate Similarity	NPD7584	Approved
0.7059	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD2354	Approved
0.7044	Intermediate Similarity	NPD411	Approved
0.703	Intermediate Similarity	NPD2654	Approved
0.7019	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD5124	Phase 1
0.7	Intermediate Similarity	NPD6233	Phase 2
0.6995	Remote Similarity	NPD7696	Phase 3
0.6995	Remote Similarity	NPD7698	Approved
0.6995	Remote Similarity	NPD7697	Approved
0.6994	Remote Similarity	NPD5761	Phase 2
0.6994	Remote Similarity	NPD5760	Phase 2
0.699	Remote Similarity	NPD8151	Discontinued

Structure

NPC3980 OpenBabel07101719132D 32 34 0 0 0 0 0 0 0 0999 V2000 -0.0000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 1.8660 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 5.1962 0.0000 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 2.5981 -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 -2.5981 -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 3.4641 0.0000 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 -1.7321 -2.0000 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 2.5981 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 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 0.8660 -1.5000 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 -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 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 6 2 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 2 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10048747
ChEMBL	CHEMBL323712
ZINC

Physicochemical Properties

Molecular Weight:	438.17
ALogP:	0.6979
MLogP:	3.44
XLogP:	4.651
# Rotatable Bonds:	14
Polar Surface Area:	127.45
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	32

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