NPASS Natural Product

Natural Product: NPC473272

Natural Product ID:	NPC473272
Common Name:	Abyssinin I
IUPAC Name:	5,7-dihydroxy-2-(8-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one
Synonyms:	Abyssinin I
Molecular Formula:	C21H20O6
Standard InCHIKey:	SDUMAACMVUGGAC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-18(25-3)20(11)27-21)16-10-15(24)19-14(23)8-13(22)9-17(19)26-16/h4-9,16,22-23H,10H2,1-3H3
Canonical SMILES:	COc1cc(cc2c1OC(C)(C)C=C2)C1CC(=O)c2c(O1)cc(cc2O)O
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
NPO8526	Erythrina abyssinica	Species	Fabaceae	Eukaryota	Stem barks			PMID[17489632]

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	=	18200	nM	10.6019/CHEMBL1201861

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 NPC473272 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	300
0.1-0.2	1186
0.2-0.3	2264
0.3-0.4	5785
0.4-0.5	7184
0.5-0.6	2613
0.6-0.7	3235
0.7-0.8	4305
0.8-0.85	1652
0.85-0.9	1478
0.9-0.95	831
0.95-1	56

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC284820
0.9868	High Similarity	NPC192686
0.9868	High Similarity	NPC119209
0.9868	High Similarity	NPC475784
0.9868	High Similarity	NPC118256
0.9803	High Similarity	NPC474038
0.9735	High Similarity	NPC27337
0.9733	High Similarity	NPC226025
0.9675	High Similarity	NPC472625
0.9675	High Similarity	NPC186686
0.9673	High Similarity	NPC26326
0.9673	High Similarity	NPC472632
0.9673	High Similarity	NPC471210
0.9671	High Similarity	NPC473990
0.9669	High Similarity	NPC195796
0.9669	High Similarity	NPC291878
0.9669	High Similarity	NPC278778
0.9669	High Similarity	NPC35038
0.961	High Similarity	NPC474033
0.961	High Similarity	NPC474162
0.961	High Similarity	NPC474150
0.961	High Similarity	NPC474034
0.9608	High Similarity	NPC174953
0.9608	High Similarity	NPC472624
0.9605	High Similarity	NPC291508
0.9605	High Similarity	NPC474055
0.9605	High Similarity	NPC52889
0.9605	High Similarity	NPC472598
0.9605	High Similarity	NPC471209
0.9603	High Similarity	NPC470327
0.9603	High Similarity	NPC200761
0.9603	High Similarity	NPC477503
0.9603	High Similarity	NPC45849
0.96	High Similarity	NPC40033
0.9597	High Similarity	NPC472633
0.9597	High Similarity	NPC338131
0.9551	High Similarity	NPC272502
0.9551	High Similarity	NPC43319
0.9551	High Similarity	NPC120593
0.9545	High Similarity	NPC472634
0.9545	High Similarity	NPC134783
0.9545	High Similarity	NPC471211
0.9545	High Similarity	NPC471212
0.9542	High Similarity	NPC74178
0.9542	High Similarity	NPC53545
0.9542	High Similarity	NPC184755
0.9542	High Similarity	NPC117418
0.9542	High Similarity	NPC204879
0.9539	High Similarity	NPC209614
0.9539	High Similarity	NPC471985
0.9539	High Similarity	NPC472626
0.9539	High Similarity	NPC470328
0.9536	High Similarity	NPC192083
0.9536	High Similarity	NPC213896
0.9536	High Similarity	NPC74924
0.9536	High Similarity	NPC18727
0.949	High Similarity	NPC218226
0.9487	High Similarity	NPC62261
0.9487	High Similarity	NPC293319
0.9484	High Similarity	NPC229632
0.9484	High Similarity	NPC472635
0.9484	High Similarity	NPC476247
0.9484	High Similarity	NPC83922
0.9484	High Similarity	NPC472448
0.9481	High Similarity	NPC36217
0.9481	High Similarity	NPC472630
0.9481	High Similarity	NPC204290
0.9481	High Similarity	NPC299436
0.9481	High Similarity	NPC472631
0.9481	High Similarity	NPC328102
0.9481	High Similarity	NPC282009
0.9481	High Similarity	NPC287328
0.9477	High Similarity	NPC223787
0.9477	High Similarity	NPC474681
0.9477	High Similarity	NPC78071
0.9477	High Similarity	NPC218313
0.9477	High Similarity	NPC476981
0.9474	High Similarity	NPC321779
0.9474	High Similarity	NPC234255
0.9474	High Similarity	NPC37392
0.947	High Similarity	NPC219582
0.947	High Similarity	NPC302950
0.947	High Similarity	NPC106976
0.947	High Similarity	NPC236637
0.947	High Similarity	NPC471982
0.9463	High Similarity	NPC195202
0.9463	High Similarity	NPC476342
0.943	High Similarity	NPC288813
0.9427	High Similarity	NPC471213
0.9423	High Similarity	NPC124038
0.9419	High Similarity	NPC142252
0.9419	High Similarity	NPC471499
0.9419	High Similarity	NPC40037
0.9419	High Similarity	NPC289771
0.9419	High Similarity	NPC167678
0.9419	High Similarity	NPC29876
0.9416	High Similarity	NPC187792
0.9416	High Similarity	NPC95936
0.9416	High Similarity	NPC22192
0.9416	High Similarity	NPC250214
0.9412	High Similarity	NPC282307
0.9412	High Similarity	NPC472455
0.9412	High Similarity	NPC133970
0.9412	High Similarity	NPC6633
0.9412	High Similarity	NPC170026
0.9412	High Similarity	NPC5322
0.9408	High Similarity	NPC311579
0.9408	High Similarity	NPC298692
0.9408	High Similarity	NPC170492
0.9408	High Similarity	NPC223701
0.9408	High Similarity	NPC7989
0.9408	High Similarity	NPC472583
0.9408	High Similarity	NPC236756
0.9396	High Similarity	NPC12200
0.9396	High Similarity	NPC473077
0.9396	High Similarity	NPC62536
0.9396	High Similarity	NPC33265
0.9396	High Similarity	NPC296998
0.9363	High Similarity	NPC239752
0.9363	High Similarity	NPC275780
0.9363	High Similarity	NPC108433
0.9363	High Similarity	NPC300053
0.9363	High Similarity	NPC472450
0.9359	High Similarity	NPC194427
0.9359	High Similarity	NPC261470
0.9359	High Similarity	NPC201800
0.9355	High Similarity	NPC474960
0.9355	High Similarity	NPC470326
0.9355	High Similarity	NPC476980
0.9355	High Similarity	NPC471973
0.9351	High Similarity	NPC471479
0.9351	High Similarity	NPC475267
0.9351	High Similarity	NPC48208
0.9351	High Similarity	NPC474208
0.9351	High Similarity	NPC471515
0.9351	High Similarity	NPC108456
0.9351	High Similarity	NPC474836
0.9351	High Similarity	NPC183851
0.9351	High Similarity	NPC63454
0.9351	High Similarity	NPC78225
0.9351	High Similarity	NPC162869
0.9351	High Similarity	NPC67876
0.9351	High Similarity	NPC156057
0.9346	High Similarity	NPC259710
0.9346	High Similarity	NPC217706
0.9346	High Similarity	NPC152951
0.9346	High Similarity	NPC255807
0.9346	High Similarity	NPC207809
0.9346	High Similarity	NPC57674
0.9346	High Similarity	NPC230149
0.9346	High Similarity	NPC256925
0.9346	High Similarity	NPC304207
0.9346	High Similarity	NPC31018
0.9346	High Similarity	NPC472909
0.9346	High Similarity	NPC117992
0.9346	High Similarity	NPC472280
0.9346	High Similarity	NPC168247
0.9346	High Similarity	NPC48579
0.9346	High Similarity	NPC200246
0.9342	High Similarity	NPC10807
0.9342	High Similarity	NPC244583
0.9342	High Similarity	NPC161881
0.9342	High Similarity	NPC56232
0.9342	High Similarity	NPC475790
0.9342	High Similarity	NPC237994
0.9342	High Similarity	NPC472912
0.9342	High Similarity	NPC150123
0.9338	High Similarity	NPC189270
0.9338	High Similarity	NPC50728
0.9338	High Similarity	NPC5840
0.9338	High Similarity	NPC3825
0.9338	High Similarity	NPC88804
0.9338	High Similarity	NPC166753
0.9329	High Similarity	NPC111786
0.9329	High Similarity	NPC195621
0.9329	High Similarity	NPC187282
0.9329	High Similarity	NPC20488
0.9329	High Similarity	NPC290133
0.9329	High Similarity	NPC176229
0.9329	High Similarity	NPC267375
0.9329	High Similarity	NPC214774
0.9329	High Similarity	NPC88964
0.9329	High Similarity	NPC470647
0.9329	High Similarity	NPC142405
0.9329	High Similarity	NPC312973
0.9329	High Similarity	NPC24136
0.9329	High Similarity	NPC475052
0.9329	High Similarity	NPC54577
0.9329	High Similarity	NPC83357
0.9329	High Similarity	NPC246948
0.9329	High Similarity	NPC67805
0.9329	High Similarity	NPC301276
0.9308	High Similarity	NPC165456
0.9308	High Similarity	NPC475212
0.9308	High Similarity	NPC177480
0.9304	High Similarity	NPC119589
0.9304	High Similarity	NPC39091
0.9299	High Similarity	NPC273959
0.9299	High Similarity	NPC189473
0.9299	High Similarity	NPC23298

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473272 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	314
0.1-0.2	867
0.2-0.3	1542
0.3-0.4	2536
0.4-0.5	1974
0.5-0.6	1140
0.6-0.7	542
0.7-0.8	188
0.8-0.85	20
0.85-0.9	30
0.9-0.95	7
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9536	High Similarity	NPD2393	Clinical (unspecified phase)
0.947	High Similarity	NPD1934	Approved
0.9156	High Similarity	NPD2801	Approved
0.9119	High Similarity	NPD6168	Clinical (unspecified phase)
0.9119	High Similarity	NPD6167	Clinical (unspecified phase)
0.9119	High Similarity	NPD6166	Phase 2
0.9085	High Similarity	NPD4380	Phase 2
0.9007	High Similarity	NPD4378	Clinical (unspecified phase)
0.8987	High Similarity	NPD5494	Approved
0.8951	High Similarity	NPD7054	Approved
0.894	High Similarity	NPD1511	Approved
0.8896	High Similarity	NPD7472	Approved
0.8896	High Similarity	NPD7074	Phase 3
0.8854	High Similarity	NPD3817	Phase 2
0.8824	High Similarity	NPD1512	Approved
0.8797	High Similarity	NPD3882	Suspended
0.8792	High Similarity	NPD1550	Clinical (unspecified phase)
0.8792	High Similarity	NPD1552	Clinical (unspecified phase)
0.8773	High Similarity	NPD3818	Discontinued
0.8758	High Similarity	NPD7410	Clinical (unspecified phase)
0.8742	High Similarity	NPD4381	Clinical (unspecified phase)
0.8742	High Similarity	NPD7075	Discontinued
0.8735	High Similarity	NPD7808	Phase 3
0.8734	High Similarity	NPD8443	Clinical (unspecified phase)
0.8733	High Similarity	NPD1549	Phase 2
0.8727	High Similarity	NPD6797	Phase 2
0.8679	High Similarity	NPD4868	Clinical (unspecified phase)
0.8675	High Similarity	NPD7251	Discontinued
0.8671	High Similarity	NPD7096	Clinical (unspecified phase)
0.8623	High Similarity	NPD4338	Clinical (unspecified phase)
0.8606	High Similarity	NPD5844	Phase 1
0.8606	High Similarity	NPD7804	Clinical (unspecified phase)
0.86	High Similarity	NPD2796	Approved
0.858	High Similarity	NPD6959	Discontinued
0.8553	High Similarity	NPD7819	Suspended
0.8544	High Similarity	NPD7411	Suspended
0.8533	High Similarity	NPD1510	Phase 2
0.8528	High Similarity	NPD6232	Discontinued
0.8491	Intermediate Similarity	NPD6801	Discontinued
0.8485	Intermediate Similarity	NPD7473	Discontinued
0.8267	Intermediate Similarity	NPD1240	Approved
0.8242	Intermediate Similarity	NPD1247	Approved
0.8235	Intermediate Similarity	NPD6559	Discontinued
0.8232	Intermediate Similarity	NPD919	Approved
0.8217	Intermediate Similarity	NPD6799	Approved
0.8204	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.816	Intermediate Similarity	NPD5402	Approved
0.8158	Intermediate Similarity	NPD1607	Approved
0.811	Intermediate Similarity	NPD7768	Phase 2
0.8098	Intermediate Similarity	NPD1465	Phase 2
0.8063	Intermediate Similarity	NPD5403	Approved
0.8026	Intermediate Similarity	NPD1613	Approved
0.8026	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD6599	Discontinued
0.8025	Intermediate Similarity	NPD3750	Approved
0.8013	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2935	Discontinued
0.7962	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD2800	Approved
0.7952	Intermediate Similarity	NPD3749	Approved
0.7937	Intermediate Similarity	NPD2532	Approved
0.7937	Intermediate Similarity	NPD2533	Approved
0.7937	Intermediate Similarity	NPD5401	Approved
0.7937	Intermediate Similarity	NPD2534	Approved
0.7929	Intermediate Similarity	NPD3926	Phase 2
0.7908	Intermediate Similarity	NPD943	Approved
0.7881	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.784	Intermediate Similarity	NPD920	Approved
0.784	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD3027	Phase 3
0.7815	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7814	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6099	Approved
0.7771	Intermediate Similarity	NPD6100	Approved
0.7771	Intermediate Similarity	NPD1551	Phase 2
0.7771	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7742	Intermediate Similarity	NPD447	Suspended
0.7736	Intermediate Similarity	NPD1243	Approved
0.7735	Intermediate Similarity	NPD4360	Phase 2
0.7735	Intermediate Similarity	NPD4363	Phase 3
0.7722	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7709	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD3748	Approved
0.7702	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6651	Approved
0.7688	Intermediate Similarity	NPD3751	Discontinued
0.7688	Intermediate Similarity	NPD4628	Phase 3
0.7662	Intermediate Similarity	NPD2313	Discontinued
0.7661	Intermediate Similarity	NPD3787	Discontinued
0.7657	Intermediate Similarity	NPD5953	Discontinued
0.7654	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD7390	Discontinued
0.7647	Intermediate Similarity	NPD4908	Phase 1
0.7644	Intermediate Similarity	NPD7286	Phase 2
0.764	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD3226	Approved
0.7628	Intermediate Similarity	NPD230	Phase 1
0.7628	Intermediate Similarity	NPD1933	Approved
0.7628	Intermediate Similarity	NPD5124	Phase 1
0.7628	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD2346	Discontinued
0.7605	Intermediate Similarity	NPD37	Approved
0.7602	Intermediate Similarity	NPD7199	Phase 2
0.7595	Intermediate Similarity	NPD7033	Discontinued
0.7595	Intermediate Similarity	NPD2799	Discontinued
0.7595	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD6234	Discontinued
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD1653	Approved
0.7574	Intermediate Similarity	NPD4965	Approved
0.7574	Intermediate Similarity	NPD4967	Phase 2
0.7574	Intermediate Similarity	NPD4966	Approved
0.7566	Intermediate Similarity	NPD7584	Approved
0.7554	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8312	Approved
0.7528	Intermediate Similarity	NPD8313	Approved
0.7514	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD2344	Approved
0.75	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7228	Approved
0.7484	Intermediate Similarity	NPD4625	Phase 3
0.7457	Intermediate Similarity	NPD5710	Approved
0.7457	Intermediate Similarity	NPD5711	Approved
0.744	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7433	Intermediate Similarity	NPD6779	Approved
0.7433	Intermediate Similarity	NPD6776	Approved
0.7433	Intermediate Similarity	NPD6780	Approved
0.7433	Intermediate Similarity	NPD6781	Approved
0.7433	Intermediate Similarity	NPD6782	Approved
0.7433	Intermediate Similarity	NPD6777	Approved
0.7433	Intermediate Similarity	NPD6778	Approved
0.7425	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7423	Intermediate Similarity	NPD6190	Approved
0.7417	Intermediate Similarity	NPD1610	Phase 2
0.7403	Intermediate Similarity	NPD8150	Discontinued
0.7396	Intermediate Similarity	NPD6844	Discontinued
0.7383	Intermediate Similarity	NPD1548	Phase 1
0.7375	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD9494	Approved
0.7346	Intermediate Similarity	NPD2424	Discontinued
0.7338	Intermediate Similarity	NPD1203	Approved
0.7325	Intermediate Similarity	NPD3268	Approved
0.7321	Intermediate Similarity	NPD7458	Discontinued
0.732	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD2309	Approved
0.7316	Intermediate Similarity	NPD7698	Approved
0.7316	Intermediate Similarity	NPD7697	Approved
0.7316	Intermediate Similarity	NPD7435	Discontinued
0.7316	Intermediate Similarity	NPD7696	Phase 3
0.7314	Intermediate Similarity	NPD5242	Approved
0.7312	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD4361	Phase 2
0.731	Intermediate Similarity	NPD5353	Approved
0.7308	Intermediate Similarity	NPD8434	Phase 2
0.7308	Intermediate Similarity	NPD6832	Phase 2
0.7306	Intermediate Similarity	NPD8151	Discontinued
0.7296	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD2798	Approved
0.7289	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD7549	Discontinued
0.7277	Intermediate Similarity	NPD7871	Phase 2
0.7277	Intermediate Similarity	NPD7870	Phase 2
0.7267	Intermediate Similarity	NPD4308	Phase 3
0.7257	Intermediate Similarity	NPD7229	Phase 3
0.7251	Intermediate Similarity	NPD8455	Phase 2
0.7244	Intermediate Similarity	NPD2861	Phase 2
0.7231	Intermediate Similarity	NPD7783	Phase 2
0.7231	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD2797	Approved
0.7215	Intermediate Similarity	NPD6798	Discontinued
0.7215	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD4749	Approved
0.72	Intermediate Similarity	NPD8127	Discontinued
0.7195	Intermediate Similarity	NPD1652	Phase 2
0.719	Intermediate Similarity	NPD422	Phase 1
0.7175	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD2403	Approved
0.7173	Intermediate Similarity	NPD6823	Phase 2
0.7167	Intermediate Similarity	NPD3823	Discontinued
0.7166	Intermediate Similarity	NPD6534	Approved
0.7166	Intermediate Similarity	NPD6535	Approved
0.7165	Intermediate Similarity	NPD7585	Approved
0.7165	Intermediate Similarity	NPD7701	Phase 2
0.7161	Intermediate Similarity	NPD3225	Approved
0.7143	Intermediate Similarity	NPD1608	Approved
0.7143	Intermediate Similarity	NPD9717	Approved
0.7135	Intermediate Similarity	NPD6386	Approved
0.7135	Intermediate Similarity	NPD5890	Approved
0.7135	Intermediate Similarity	NPD5889	Approved
0.7135	Intermediate Similarity	NPD6385	Approved
0.7134	Intermediate Similarity	NPD3018	Phase 2
0.7127	Intermediate Similarity	NPD7240	Approved
0.7125	Intermediate Similarity	NPD4060	Phase 1

Structure

NPC473272 OpenBabel07101719242D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.2588 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -0.3912 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 -1.0000 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 2.5981 0.5000 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 3.0000 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 3.4641 3.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 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 5.1962 3.0000 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 -0.0000 -1.0000 0.0000 C 0 0 0 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 6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 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 25 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 20 27 1 0 0 0 0 21 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44424650
ChEMBL	CHEMBL389736
ZINC

Physicochemical Properties

Molecular Weight:	368.13
ALogP:	-0.4981
MLogP:	3.11
XLogP:	1.853
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	27

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