NPASS Natural Product

Natural Product: NPC218533

Natural Product ID:	NPC218533
Common Name:	Lespeflorin I1
IUPAC Name:	3,8,9-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Synonyms:	Lespeflorin I1
Molecular Formula:	C20H16O6
Standard InCHIKey:	QQFZXERRGYMNKV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H16O6/c1-9(2)3-4-10-5-12-17(7-13(10)21)26-20(24)18-11-6-14(22)15(23)8-16(11)25-19(12)18/h3,5-8,21-23H,4H2,1-2H3
Canonical SMILES:	CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1cc(c(c2)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
NPO13293	Lespedeza floribunda	Species	Fabaceae	Eukaryota	roots			PMID[19132934]

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	=	3210	nM	8350092

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 NPC218533 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	336
0.1-0.2	1352
0.2-0.3	2633
0.3-0.4	6325
0.4-0.5	6758
0.5-0.6	2831
0.6-0.7	3821
0.7-0.8	4386
0.8-0.85	1812
0.85-0.9	593
0.9-0.95	35
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC78830
0.9876	High Similarity	NPC261471
0.9753	High Similarity	NPC37606
0.975	High Similarity	NPC86477
0.9634	High Similarity	NPC164384
0.9503	High Similarity	NPC29411
0.9503	High Similarity	NPC37183
0.9461	High Similarity	NPC97523
0.9444	High Similarity	NPC277480
0.9387	High Similarity	NPC50394
0.9313	High Similarity	NPC244750
0.9264	High Similarity	NPC291110
0.9255	High Similarity	NPC115432
0.9255	High Similarity	NPC260296
0.9162	High Similarity	NPC310794
0.9152	High Similarity	NPC247973
0.9141	High Similarity	NPC84515
0.9141	High Similarity	NPC312056
0.9136	High Similarity	NPC300680
0.9125	High Similarity	NPC113906
0.9119	High Similarity	NPC125300
0.9112	High Similarity	NPC297807
0.9085	High Similarity	NPC472278
0.9085	High Similarity	NPC155640
0.9085	High Similarity	NPC473313
0.9085	High Similarity	NPC329669
0.9085	High Similarity	NPC133065
0.908	High Similarity	NPC188486
0.9074	High Similarity	NPC172770
0.9074	High Similarity	NPC196879
0.9074	High Similarity	NPC185258
0.9068	High Similarity	NPC142339
0.9068	High Similarity	NPC138243
0.9042	High Similarity	NPC131866
0.9042	High Similarity	NPC120220
0.903	High Similarity	NPC39306
0.9012	High Similarity	NPC236796
0.9012	High Similarity	NPC79053
0.9012	High Similarity	NPC262286
0.9012	High Similarity	NPC36852
0.9	High Similarity	NPC98546
0.9	High Similarity	NPC41326
0.8988	High Similarity	NPC158226
0.8988	High Similarity	NPC472584
0.8988	High Similarity	NPC28589
0.8988	High Similarity	NPC248593
0.8982	High Similarity	NPC163130
0.8982	High Similarity	NPC202470
0.8982	High Similarity	NPC165979
0.897	High Similarity	NPC474350
0.897	High Similarity	NPC89131
0.8963	High Similarity	NPC472275
0.896	High Similarity	NPC304322
0.8957	High Similarity	NPC100123
0.8957	High Similarity	NPC16935
0.8951	High Similarity	NPC68093
0.8951	High Similarity	NPC45131
0.8951	High Similarity	NPC191146
0.8947	High Similarity	NPC183843
0.8944	High Similarity	NPC89474
0.8941	High Similarity	NPC8127
0.8941	High Similarity	NPC49667
0.8935	High Similarity	NPC233956
0.8935	High Similarity	NPC473834
0.8931	High Similarity	NPC178202
0.8916	High Similarity	NPC36320
0.8916	High Similarity	NPC329215
0.8916	High Similarity	NPC45449
0.8916	High Similarity	NPC473286
0.8916	High Similarity	NPC204088
0.8916	High Similarity	NPC326520
0.8916	High Similarity	NPC259007
0.8914	High Similarity	NPC295436
0.8909	High Similarity	NPC329760
0.8909	High Similarity	NPC470694
0.8909	High Similarity	NPC81679
0.8908	High Similarity	NPC73929
0.8908	High Similarity	NPC139683
0.8908	High Similarity	NPC47905
0.8902	High Similarity	NPC235018
0.8902	High Similarity	NPC228785
0.8902	High Similarity	NPC45146
0.8902	High Similarity	NPC320359
0.8902	High Similarity	NPC56085
0.8902	High Similarity	NPC14353
0.8902	High Similarity	NPC119224
0.8896	High Similarity	NPC78225
0.8895	High Similarity	NPC47883
0.8882	High Similarity	NPC5871
0.8882	High Similarity	NPC227906
0.8882	High Similarity	NPC249570
0.8876	High Similarity	NPC307286
0.8876	High Similarity	NPC174700
0.8875	High Similarity	NPC78335
0.8875	High Similarity	NPC230713
0.8869	High Similarity	NPC49487
0.8869	High Similarity	NPC211309
0.8869	High Similarity	NPC99613
0.8868	High Similarity	NPC194856
0.8862	High Similarity	NPC170245
0.8862	High Similarity	NPC472452
0.8862	High Similarity	NPC29160
0.8855	High Similarity	NPC1706
0.8855	High Similarity	NPC59295
0.8855	High Similarity	NPC263092
0.8855	High Similarity	NPC18100
0.8855	High Similarity	NPC39305
0.8855	High Similarity	NPC1755
0.8848	High Similarity	NPC278052
0.8848	High Similarity	NPC61010
0.8848	High Similarity	NPC74854
0.8848	High Similarity	NPC167678
0.8848	High Similarity	NPC29876
0.8848	High Similarity	NPC303565
0.8848	High Similarity	NPC30655
0.8848	High Similarity	NPC45124
0.8848	High Similarity	NPC32694
0.8848	High Similarity	NPC40491
0.8841	High Similarity	NPC83763
0.8841	High Similarity	NPC168616
0.8834	High Similarity	NPC274730
0.8834	High Similarity	NPC13879
0.883	High Similarity	NPC24258
0.8827	High Similarity	NPC70433
0.8827	High Similarity	NPC1477
0.8827	High Similarity	NPC273462
0.8827	High Similarity	NPC213608
0.8827	High Similarity	NPC33051
0.8827	High Similarity	NPC227337
0.8827	High Similarity	NPC472462
0.8827	High Similarity	NPC49402
0.8827	High Similarity	NPC235333
0.8827	High Similarity	NPC476631
0.8824	High Similarity	NPC216842
0.8824	High Similarity	NPC65885
0.8824	High Similarity	NPC82217
0.8824	High Similarity	NPC476640
0.882	High Similarity	NPC170169
0.882	High Similarity	NPC202157
0.8817	High Similarity	NPC28042
0.8817	High Similarity	NPC281835
0.8817	High Similarity	NPC124470
0.8817	High Similarity	NPC109827
0.881	High Similarity	NPC470704
0.881	High Similarity	NPC320789
0.881	High Similarity	NPC234331
0.8805	High Similarity	NPC207729
0.8802	High Similarity	NPC472277
0.8802	High Similarity	NPC38914
0.8795	High Similarity	NPC272722
0.8795	High Similarity	NPC8300
0.8795	High Similarity	NPC472448
0.8795	High Similarity	NPC25152
0.8795	High Similarity	NPC83922
0.8795	High Similarity	NPC238995
0.8793	High Similarity	NPC71260
0.8793	High Similarity	NPC154527
0.8788	High Similarity	NPC80375
0.8788	High Similarity	NPC476980
0.8788	High Similarity	NPC204290
0.878	High Similarity	NPC223787
0.878	High Similarity	NPC161960
0.878	High Similarity	NPC469584
0.878	High Similarity	NPC187745
0.878	High Similarity	NPC165977
0.878	High Similarity	NPC300727
0.878	High Similarity	NPC268360
0.878	High Similarity	NPC241904
0.878	High Similarity	NPC217677
0.878	High Similarity	NPC304008
0.8779	High Similarity	NPC77179
0.8779	High Similarity	NPC207467
0.8779	High Similarity	NPC23553
0.8773	High Similarity	NPC148938
0.8773	High Similarity	NPC57674
0.8773	High Similarity	NPC230149
0.8773	High Similarity	NPC297531
0.8773	High Similarity	NPC152951
0.8773	High Similarity	NPC213936
0.8773	High Similarity	NPC117992
0.8773	High Similarity	NPC168247
0.8772	High Similarity	NPC289244
0.8772	High Similarity	NPC287243
0.8765	High Similarity	NPC289396
0.8765	High Similarity	NPC54098
0.8765	High Similarity	NPC212038
0.8765	High Similarity	NPC106976
0.8765	High Similarity	NPC247964
0.8765	High Similarity	NPC271848
0.8765	High Similarity	NPC101996
0.8765	High Similarity	NPC230619
0.8765	High Similarity	NPC81332
0.8765	High Similarity	NPC262580
0.8758	High Similarity	NPC62042
0.8758	High Similarity	NPC3825
0.8758	High Similarity	NPC88804
0.8757	High Similarity	NPC247136
0.875	High Similarity	NPC323137
0.875	High Similarity	NPC276930
0.875	High Similarity	NPC37135

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC218533 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	328
0.1-0.2	935
0.2-0.3	1648
0.3-0.4	2609
0.4-0.5	2001
0.5-0.6	1101
0.6-0.7	372
0.7-0.8	128
0.8-0.85	36
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8712	High Similarity	NPD2393	Clinical (unspecified phase)
0.8598	High Similarity	NPD2801	Approved
0.8554	High Similarity	NPD3749	Approved
0.8494	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8462	Intermediate Similarity	NPD6232	Discontinued
0.8452	Intermediate Similarity	NPD5494	Approved
0.843	Intermediate Similarity	NPD5844	Phase 1
0.8424	Intermediate Similarity	NPD1934	Approved
0.8421	Intermediate Similarity	NPD7473	Discontinued
0.8385	Intermediate Similarity	NPD1511	Approved
0.8383	Intermediate Similarity	NPD3882	Suspended
0.8373	Intermediate Similarity	NPD1465	Phase 2
0.8286	Intermediate Similarity	NPD6559	Discontinued
0.8282	Intermediate Similarity	NPD1512	Approved
0.8266	Intermediate Similarity	NPD3818	Discontinued
0.8263	Intermediate Similarity	NPD7819	Suspended
0.825	Intermediate Similarity	NPD1243	Approved
0.8225	Intermediate Similarity	NPD7075	Discontinued
0.8198	Intermediate Similarity	NPD3926	Phase 2
0.8176	Intermediate Similarity	NPD919	Approved
0.8155	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.815	Intermediate Similarity	NPD6166	Phase 2
0.8144	Intermediate Similarity	NPD7411	Suspended
0.8136	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD2344	Approved
0.8121	Intermediate Similarity	NPD920	Approved
0.811	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8107	Intermediate Similarity	NPD3817	Phase 2
0.8081	Intermediate Similarity	NPD1247	Approved
0.8046	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD2800	Approved
0.8023	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2533	Approved
0.8	Intermediate Similarity	NPD2532	Approved
0.8	Intermediate Similarity	NPD2534	Approved
0.8	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7977	Intermediate Similarity	NPD6959	Discontinued
0.7976	Intermediate Similarity	NPD4380	Phase 2
0.7966	Intermediate Similarity	NPD7074	Phase 3
0.7953	Intermediate Similarity	NPD7768	Phase 2
0.795	Intermediate Similarity	NPD2935	Discontinued
0.7927	Intermediate Similarity	NPD2309	Approved
0.7917	Intermediate Similarity	NPD3226	Approved
0.791	Intermediate Similarity	NPD7054	Approved
0.7895	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD6801	Discontinued
0.7879	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7869	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7865	Intermediate Similarity	NPD7472	Approved
0.7853	Intermediate Similarity	NPD1549	Phase 2
0.7831	Intermediate Similarity	NPD6799	Approved
0.7821	Intermediate Similarity	NPD6797	Phase 2
0.7803	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD5402	Approved
0.7791	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD7251	Discontinued
0.7765	Intermediate Similarity	NPD6599	Discontinued
0.7758	Intermediate Similarity	NPD3750	Approved
0.775	Intermediate Similarity	NPD943	Approved
0.7744	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD230	Phase 1
0.7697	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD2346	Discontinued
0.7669	Intermediate Similarity	NPD2799	Discontinued
0.7669	Intermediate Similarity	NPD1510	Phase 2
0.764	Intermediate Similarity	NPD1240	Approved
0.7637	Intermediate Similarity	NPD7808	Phase 3
0.7622	Intermediate Similarity	NPD2796	Approved
0.7611	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7594	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD447	Suspended
0.7581	Intermediate Similarity	NPD4287	Approved
0.7576	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7568	Intermediate Similarity	NPD8434	Phase 2
0.7561	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7557	Intermediate Similarity	NPD6234	Discontinued
0.7546	Intermediate Similarity	NPD1607	Approved
0.7545	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD5711	Approved
0.7528	Intermediate Similarity	NPD5710	Approved
0.7527	Intermediate Similarity	NPD5953	Discontinued
0.7516	Intermediate Similarity	NPD2313	Discontinued
0.7514	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD7199	Phase 2
0.7459	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3748	Approved
0.7438	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.743	Intermediate Similarity	NPD7229	Phase 3
0.7418	Intermediate Similarity	NPD7286	Phase 2
0.7412	Intermediate Similarity	NPD7390	Discontinued
0.7412	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD1551	Phase 2
0.7391	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD2296	Approved
0.7384	Intermediate Similarity	NPD5403	Approved
0.7374	Intermediate Similarity	NPD8151	Discontinued
0.7371	Intermediate Similarity	NPD37	Approved
0.7363	Intermediate Similarity	NPD3751	Discontinued
0.7363	Intermediate Similarity	NPD7228	Approved
0.7349	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7345	Intermediate Similarity	NPD4967	Phase 2
0.7345	Intermediate Similarity	NPD4965	Approved
0.7345	Intermediate Similarity	NPD4966	Approved
0.7341	Intermediate Similarity	NPD1653	Approved
0.7337	Intermediate Similarity	NPD4628	Phase 3
0.7337	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7312	Intermediate Similarity	NPD1203	Approved
0.7312	Intermediate Similarity	NPD8312	Approved
0.7312	Intermediate Similarity	NPD8313	Approved
0.7305	Intermediate Similarity	NPD6100	Approved
0.7305	Intermediate Similarity	NPD6099	Approved
0.7301	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD5401	Approved
0.7262	Intermediate Similarity	NPD1471	Phase 3
0.7258	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7238	Intermediate Similarity	NPD6808	Phase 2
0.7233	Intermediate Similarity	NPD9269	Phase 2
0.7231	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD6651	Approved
0.7214	Intermediate Similarity	NPD7783	Phase 2
0.7214	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD1613	Approved
0.7212	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7435	Discontinued
0.7202	Intermediate Similarity	NPD5406	Approved
0.7202	Intermediate Similarity	NPD5404	Approved
0.7202	Intermediate Similarity	NPD5408	Approved
0.7202	Intermediate Similarity	NPD5405	Approved
0.72	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD3764	Approved
0.7195	Intermediate Similarity	NPD3268	Approved
0.7193	Intermediate Similarity	NPD6190	Approved
0.7169	Intermediate Similarity	NPD1933	Approved
0.7168	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3787	Discontinued
0.7143	Intermediate Similarity	NPD6776	Approved
0.7143	Intermediate Similarity	NPD6782	Approved
0.7143	Intermediate Similarity	NPD6779	Approved
0.7143	Intermediate Similarity	NPD6780	Approved
0.7143	Intermediate Similarity	NPD6778	Approved
0.7143	Intermediate Similarity	NPD6781	Approved
0.7143	Intermediate Similarity	NPD6777	Approved
0.7125	Intermediate Similarity	NPD9717	Approved
0.7112	Intermediate Similarity	NPD7685	Pre-registration
0.7105	Intermediate Similarity	NPD8150	Discontinued
0.7099	Intermediate Similarity	NPD2797	Approved
0.7091	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6279	Approved
0.7079	Intermediate Similarity	NPD6280	Approved
0.7077	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD6832	Phase 2
0.7072	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD4308	Phase 3
0.703	Intermediate Similarity	NPD4625	Phase 3
0.7022	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1608	Approved
0.7011	Intermediate Similarity	NPD5242	Approved
0.7	Intermediate Similarity	NPD7871	Phase 2
0.7	Intermediate Similarity	NPD7870	Phase 2
0.6995	Remote Similarity	NPD7874	Approved
0.6995	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD411	Approved
0.6988	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6984	Remote Similarity	NPD7549	Discontinued
0.6981	Remote Similarity	NPD9268	Approved
0.697	Remote Similarity	NPD4908	Phase 1
0.6957	Remote Similarity	NPD422	Phase 1
0.6951	Remote Similarity	NPD2798	Approved
0.695	Remote Similarity	NPD7697	Approved
0.695	Remote Similarity	NPD7696	Phase 3
0.695	Remote Similarity	NPD7698	Approved
0.6944	Remote Similarity	NPD8455	Phase 2
0.6941	Remote Similarity	NPD7033	Discontinued
0.6936	Remote Similarity	NPD7003	Approved
0.6931	Remote Similarity	NPD7240	Approved
0.6928	Remote Similarity	NPD3027	Phase 3
0.691	Remote Similarity	NPD7458	Discontinued
0.6906	Remote Similarity	NPD4288	Approved
0.6906	Remote Similarity	NPD5353	Approved
0.6898	Remote Similarity	NPD7177	Discontinued
0.6897	Remote Similarity	NPD7701	Phase 2
0.689	Remote Similarity	NPD3266	Approved
0.689	Remote Similarity	NPD3267	Approved
0.689	Remote Similarity	NPD1470	Approved
0.689	Remote Similarity	NPD1164	Approved
0.6888	Remote Similarity	NPD4360	Phase 2
0.6888	Remote Similarity	NPD6535	Approved
0.6888	Remote Similarity	NPD4363	Phase 3
0.6888	Remote Similarity	NPD6534	Approved
0.6882	Remote Similarity	NPD2403	Approved
0.6871	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD5124	Phase 1

Structure

NPC218533 OpenBabel07101718242D 26 29 0 0 0 0 0 0 0 0999 V2000 -0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 -1.2226 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 4.2654 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 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 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 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 1.7321 0.0000 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 -0.5000 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 4.4911 -2.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6667 -0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 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 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 25 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	25243000
ChEMBL	CHEMBL557283
ZINC

Physicochemical Properties

Molecular Weight:	352.09
ALogP:	0.2513
MLogP:	3
XLogP:	2.888
# Rotatable Bonds:	7
Polar Surface Area:	100.13
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	26

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