NPASS Natural Product

Natural Product: NPC310128

Natural Product ID:	NPC310128
Common Name:	Maesopsin
IUPAC Name:	2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one
Synonyms:	Maesopsin
Molecular Formula:	C15H12O6
Standard InCHIKey:	LOFYFDPXORJJEE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2
Canonical SMILES:	Oc1ccc(cc1)CC1(O)Oc2c(C1=O)c(O)cc(c2)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
NPO30021	Rheum emodi	Species	Polygonaceae	Eukaryota	Roots	Gorkha district, Nepal	1996-OCT	PMID[12932135]
NPO25256	Rheum nanum	Species	Polygonaceae	Eukaryota				HerDing*
NPO30021	Rheum emodi	Species	Polygonaceae	Eukaryota				HerDing*
NPO12759	Rheum australe	Species	Polygonaceae	Eukaryota				TCMID*
NPO25256	Rheum nanum	Species	Polygonaceae	Eukaryota				TCMID*

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
NPT1	Others	Radical scavenging activity		IC50	=	5.3	ug/ml	12932135

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 NPC310128 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	291
0.1-0.2	1276
0.2-0.3	3024
0.3-0.4	7131
0.4-0.5	5788
0.5-0.6	2641
0.6-0.7	4898
0.7-0.8	3528
0.8-0.85	1601
0.85-0.9	652
0.9-0.95	56
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9926	High Similarity	NPC471520
0.9783	High Similarity	NPC71210
0.9559	High Similarity	NPC254841
0.9343	High Similarity	NPC187432
0.9343	High Similarity	NPC256042
0.9343	High Similarity	NPC116775
0.9343	High Similarity	NPC216361
0.9343	High Similarity	NPC281917
0.9275	High Similarity	NPC299379
0.9214	High Similarity	NPC184536
0.9214	High Similarity	NPC103342
0.9214	High Similarity	NPC146679
0.9214	High Similarity	NPC230285
0.9214	High Similarity	NPC59951
0.9214	High Similarity	NPC103904
0.9197	High Similarity	NPC248872
0.9155	High Similarity	NPC470216
0.9149	High Similarity	NPC90582
0.9149	High Similarity	NPC262094
0.9149	High Similarity	NPC136840
0.9143	High Similarity	NPC152042
0.9143	High Similarity	NPC143799
0.9143	High Similarity	NPC241838
0.913	High Similarity	NPC9985
0.913	High Similarity	NPC239495
0.9124	High Similarity	NPC274121
0.9124	High Similarity	NPC213216
0.9124	High Similarity	NPC78540
0.9124	High Similarity	NPC50898
0.9085	High Similarity	NPC200694
0.9085	High Similarity	NPC473042
0.9078	High Similarity	NPC281207
0.9078	High Similarity	NPC269652
0.906	High Similarity	NPC210048
0.906	High Similarity	NPC161650
0.9058	High Similarity	NPC172262
0.9051	High Similarity	NPC128216
0.9034	High Similarity	NPC19545
0.9028	High Similarity	NPC5820
0.9028	High Similarity	NPC306488
0.9028	High Similarity	NPC153758
0.9028	High Similarity	NPC178343
0.9021	High Similarity	NPC212932
0.9021	High Similarity	NPC24821
0.9021	High Similarity	NPC190637
0.9021	High Similarity	NPC9117
0.9021	High Similarity	NPC158874
0.9021	High Similarity	NPC293053
0.9	High Similarity	NPC107586
0.9	High Similarity	NPC243083
0.9	High Similarity	NPC287246
0.9	High Similarity	NPC311574
0.9	High Similarity	NPC264932
0.9	High Similarity	NPC295261
0.9	High Similarity	NPC12296
0.9	High Similarity	NPC13768
0.9	High Similarity	NPC32441
0.9	High Similarity	NPC79943
0.9	High Similarity	NPC296490
0.8986	High Similarity	NPC57601
0.898	High Similarity	NPC318424
0.8978	High Similarity	NPC113006
0.8973	High Similarity	NPC477941
0.8966	High Similarity	NPC86847
0.8966	High Similarity	NPC140840
0.8958	High Similarity	NPC4152
0.8958	High Similarity	NPC306607
0.8958	High Similarity	NPC326500
0.8958	High Similarity	NPC326506
0.8958	High Similarity	NPC273538
0.8958	High Similarity	NPC216538
0.8958	High Similarity	NPC155144
0.8958	High Similarity	NPC49130
0.8958	High Similarity	NPC208176
0.8958	High Similarity	NPC279417
0.8958	High Similarity	NPC62290
0.8958	High Similarity	NPC142731
0.8951	High Similarity	NPC266725
0.8951	High Similarity	NPC53192
0.894	High Similarity	NPC172687
0.894	High Similarity	NPC306978
0.8936	High Similarity	NPC472460
0.8936	High Similarity	NPC147686
0.8936	High Similarity	NPC118813
0.8936	High Similarity	NPC329225
0.8936	High Similarity	NPC201395
0.8936	High Similarity	NPC276905
0.8936	High Similarity	NPC124269
0.8933	High Similarity	NPC288084
0.8929	High Similarity	NPC127447
0.8929	High Similarity	NPC124784
0.8929	High Similarity	NPC194281
0.8929	High Similarity	NPC47815
0.8929	High Similarity	NPC231772
0.8929	High Similarity	NPC29353
0.8929	High Similarity	NPC13408
0.8929	High Similarity	NPC473887
0.8929	High Similarity	NPC234133
0.8905	High Similarity	NPC5515
0.8905	High Similarity	NPC270369
0.8897	High Similarity	NPC229190
0.8897	High Similarity	NPC124729
0.8897	High Similarity	NPC148011
0.8897	High Similarity	NPC470458
0.8897	High Similarity	NPC1940
0.8889	High Similarity	NPC302181
0.8873	High Similarity	NPC225153
0.8873	High Similarity	NPC20709
0.8873	High Similarity	NPC222342
0.8873	High Similarity	NPC265871
0.8873	High Similarity	NPC216978
0.8873	High Similarity	NPC261234
0.8873	High Similarity	NPC303633
0.8873	High Similarity	NPC274784
0.8873	High Similarity	NPC316480
0.8873	High Similarity	NPC220062
0.8873	High Similarity	NPC150648
0.8873	High Similarity	NPC18260
0.8873	High Similarity	NPC78913
0.8873	High Similarity	NPC329203
0.8873	High Similarity	NPC55018
0.8873	High Similarity	NPC310135
0.8873	High Similarity	NPC301217
0.8873	High Similarity	NPC96565
0.8865	High Similarity	NPC290291
0.8865	High Similarity	NPC188879
0.8865	High Similarity	NPC250266
0.8865	High Similarity	NPC476480
0.8865	High Similarity	NPC275055
0.8865	High Similarity	NPC84585
0.8865	High Similarity	NPC228661
0.8865	High Similarity	NPC266597
0.8851	High Similarity	NPC295650
0.8849	High Similarity	NPC204960
0.8849	High Similarity	NPC28753
0.8849	High Similarity	NPC18877
0.8849	High Similarity	NPC20560
0.8849	High Similarity	NPC159623
0.8849	High Similarity	NPC108113
0.8849	High Similarity	NPC294593
0.8849	High Similarity	NPC93756
0.8849	High Similarity	NPC82225
0.8849	High Similarity	NPC144051
0.8844	High Similarity	NPC470461
0.8841	High Similarity	NPC475589
0.8841	High Similarity	NPC313618
0.8841	High Similarity	NPC31872
0.8841	High Similarity	NPC473584
0.8836	High Similarity	NPC176869
0.8836	High Similarity	NPC14001
0.8836	High Similarity	NPC3779
0.8836	High Similarity	NPC211466
0.8836	High Similarity	NPC40086
0.8836	High Similarity	NPC476182
0.8836	High Similarity	NPC166757
0.8836	High Similarity	NPC472918
0.8836	High Similarity	NPC122828
0.8836	High Similarity	NPC44721
0.8828	High Similarity	NPC230943
0.8819	High Similarity	NPC169479
0.8819	High Similarity	NPC159855
0.8816	High Similarity	NPC269906
0.8811	High Similarity	NPC241100
0.8811	High Similarity	NPC76445
0.8811	High Similarity	NPC172986
0.8811	High Similarity	NPC159275
0.8811	High Similarity	NPC261227
0.8811	High Similarity	NPC129853
0.8811	High Similarity	NPC188243
0.8811	High Similarity	NPC69769
0.8811	High Similarity	NPC284550
0.8811	High Similarity	NPC110228
0.8811	High Similarity	NPC6407
0.8811	High Similarity	NPC270883
0.8811	High Similarity	NPC182421
0.8803	High Similarity	NPC99333
0.8803	High Similarity	NPC280284
0.8803	High Similarity	NPC188947
0.8794	High Similarity	NPC61546
0.8794	High Similarity	NPC72452
0.8794	High Similarity	NPC240593
0.8794	High Similarity	NPC240147
0.8794	High Similarity	NPC121243
0.8786	High Similarity	NPC286336
0.8786	High Similarity	NPC125920
0.8784	High Similarity	NPC471984
0.8784	High Similarity	NPC260582
0.8777	High Similarity	NPC10971
0.8777	High Similarity	NPC212631
0.8777	High Similarity	NPC25937
0.8777	High Similarity	NPC257756
0.8777	High Similarity	NPC205468
0.8777	High Similarity	NPC87231
0.8777	High Similarity	NPC129132
0.8776	High Similarity	NPC168085
0.8776	High Similarity	NPC296869
0.8776	High Similarity	NPC470460
0.8776	High Similarity	NPC218569
0.8776	High Similarity	NPC244407
0.8768	High Similarity	NPC137264

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC310128 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	301
0.1-0.2	906
0.2-0.3	1556
0.3-0.4	2641
0.4-0.5	1993
0.5-0.6	1194
0.6-0.7	400
0.7-0.8	121
0.8-0.85	39
0.85-0.9	8
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD1550	Clinical (unspecified phase)
0.9	High Similarity	NPD1552	Clinical (unspecified phase)
0.8958	High Similarity	NPD4378	Clinical (unspecified phase)
0.8936	High Similarity	NPD1549	Phase 2
0.8841	High Similarity	NPD1240	Approved
0.8767	High Similarity	NPD1512	Approved
0.8723	High Similarity	NPD1510	Phase 2
0.8714	High Similarity	NPD1607	Approved
0.863	High Similarity	NPD6799	Approved
0.863	High Similarity	NPD1511	Approved
0.8497	Intermediate Similarity	NPD3882	Suspended
0.8446	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8442	Intermediate Similarity	NPD7075	Discontinued
0.8411	Intermediate Similarity	NPD6599	Discontinued
0.8366	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8356	Intermediate Similarity	NPD2800	Approved
0.8323	Intermediate Similarity	NPD3749	Approved
0.8313	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8301	Intermediate Similarity	NPD1934	Approved
0.8301	Intermediate Similarity	NPD6801	Discontinued
0.8299	Intermediate Similarity	NPD3750	Approved
0.8276	Intermediate Similarity	NPD1551	Phase 2
0.8276	Intermediate Similarity	NPD2796	Approved
0.825	Intermediate Similarity	NPD3818	Discontinued
0.8247	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD7411	Suspended
0.8231	Intermediate Similarity	NPD1243	Approved
0.8201	Intermediate Similarity	NPD1203	Approved
0.8194	Intermediate Similarity	NPD3817	Phase 2
0.817	Intermediate Similarity	NPD4380	Phase 2
0.8163	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD2801	Approved
0.8098	Intermediate Similarity	NPD6797	Phase 2
0.8095	Intermediate Similarity	NPD2344	Approved
0.8092	Intermediate Similarity	NPD5403	Approved
0.8092	Intermediate Similarity	NPD920	Approved
0.8079	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.8079	Intermediate Similarity	NPD5401	Approved
0.8077	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8067	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8049	Intermediate Similarity	NPD7251	Discontinued
0.8042	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD7819	Suspended
0.8012	Intermediate Similarity	NPD6166	Phase 2
0.8012	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7808	Phase 3
0.8	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7959	Intermediate Similarity	NPD3748	Approved
0.7933	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7927	Intermediate Similarity	NPD7074	Phase 3
0.7925	Intermediate Similarity	NPD919	Approved
0.7881	Intermediate Similarity	NPD2309	Approved
0.7867	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD7054	Approved
0.7857	Intermediate Similarity	NPD9717	Approved
0.7848	Intermediate Similarity	NPD5402	Approved
0.7843	Intermediate Similarity	NPD2534	Approved
0.7843	Intermediate Similarity	NPD2533	Approved
0.7843	Intermediate Similarity	NPD2532	Approved
0.7831	Intermediate Similarity	NPD6559	Discontinued
0.7826	Intermediate Similarity	NPD1247	Approved
0.7818	Intermediate Similarity	NPD7472	Approved
0.7808	Intermediate Similarity	NPD943	Approved
0.7799	Intermediate Similarity	NPD7768	Phase 2
0.7793	Intermediate Similarity	NPD2313	Discontinued
0.7791	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD422	Phase 1
0.7785	Intermediate Similarity	NPD2935	Discontinued
0.7718	Intermediate Similarity	NPD2799	Discontinued
0.7716	Intermediate Similarity	NPD6959	Discontinued
0.7703	Intermediate Similarity	NPD6651	Approved
0.7688	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.766	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD5494	Approved
0.7651	Intermediate Similarity	NPD7286	Phase 2
0.7639	Intermediate Similarity	NPD2798	Approved
0.7626	Intermediate Similarity	NPD1548	Phase 1
0.7622	Intermediate Similarity	NPD3926	Phase 2
0.7616	Intermediate Similarity	NPD1471	Phase 3
0.7574	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD1465	Phase 2
0.7561	Intermediate Similarity	NPD6232	Discontinued
0.756	Intermediate Similarity	NPD5953	Discontinued
0.7551	Intermediate Similarity	NPD1296	Phase 2
0.7551	Intermediate Similarity	NPD3268	Approved
0.7535	Intermediate Similarity	NPD1610	Phase 2
0.7534	Intermediate Similarity	NPD6832	Phase 2
0.7532	Intermediate Similarity	NPD3226	Approved
0.753	Intermediate Similarity	NPD7473	Discontinued
0.7516	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2654	Approved
0.75	Intermediate Similarity	NPD3225	Approved
0.7485	Intermediate Similarity	NPD3751	Discontinued
0.7483	Intermediate Similarity	NPD7033	Discontinued
0.7483	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1608	Approved
0.7483	Intermediate Similarity	NPD1481	Phase 2
0.7468	Intermediate Similarity	NPD4628	Phase 3
0.7456	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD2797	Approved
0.7434	Intermediate Similarity	NPD6100	Approved
0.7434	Intermediate Similarity	NPD6099	Approved
0.7432	Intermediate Similarity	NPD3764	Approved
0.7419	Intermediate Similarity	NPD2354	Approved
0.7415	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD1535	Discovery
0.741	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.74	Intermediate Similarity	NPD1933	Approved
0.74	Intermediate Similarity	NPD447	Suspended
0.7386	Intermediate Similarity	NPD2346	Discontinued
0.7376	Intermediate Similarity	NPD9545	Approved
0.7368	Intermediate Similarity	NPD4308	Phase 3
0.7365	Intermediate Similarity	NPD2403	Approved
0.7357	Intermediate Similarity	NPD9493	Approved
0.7349	Intermediate Similarity	NPD3787	Discontinued
0.7347	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3266	Approved
0.7329	Intermediate Similarity	NPD3267	Approved
0.7325	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD6798	Discontinued
0.7315	Intermediate Similarity	NPD411	Approved
0.7314	Intermediate Similarity	NPD4287	Approved
0.7301	Intermediate Similarity	NPD2296	Approved
0.7301	Intermediate Similarity	NPD4288	Approved
0.7297	Intermediate Similarity	NPD4908	Phase 1
0.7294	Intermediate Similarity	NPD1729	Discontinued
0.7285	Intermediate Similarity	NPD6355	Discontinued
0.7285	Intermediate Similarity	NPD230	Phase 1
0.7285	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD1019	Discontinued
0.7273	Intermediate Similarity	NPD2353	Approved
0.7273	Intermediate Similarity	NPD17	Approved
0.7273	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7263	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD5711	Approved
0.7246	Intermediate Similarity	NPD5710	Approved
0.7244	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD5844	Phase 1
0.7232	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1613	Approved
0.7219	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7215	Intermediate Similarity	NPD7390	Discontinued
0.7211	Intermediate Similarity	NPD1164	Approved
0.72	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7186	Intermediate Similarity	NPD7199	Phase 2
0.7172	Intermediate Similarity	NPD1201	Approved
0.717	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD1241	Discontinued
0.7125	Intermediate Similarity	NPD5049	Phase 3
0.7123	Intermediate Similarity	NPD3972	Approved
0.7117	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD4361	Phase 2
0.7111	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4307	Phase 2
0.7095	Intermediate Similarity	NPD1470	Approved
0.7089	Intermediate Similarity	NPD3887	Approved
0.7067	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7056	Intermediate Similarity	NPD4360	Phase 2
0.7056	Intermediate Similarity	NPD4363	Phase 3
0.7041	Intermediate Similarity	NPD7229	Phase 3
0.7029	Intermediate Similarity	NPD9266	Approved
0.7029	Intermediate Similarity	NPD74	Approved
0.7014	Intermediate Similarity	NPD1894	Discontinued
0.7006	Intermediate Similarity	NPD8434	Phase 2
0.6994	Remote Similarity	NPD7458	Discontinued
0.697	Remote Similarity	NPD37	Approved
0.6964	Remote Similarity	NPD6234	Discontinued
0.6957	Remote Similarity	NPD9264	Approved
0.6957	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD9263	Approved
0.6957	Remote Similarity	NPD9267	Approved
0.6949	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD5124	Phase 1
0.6948	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD4967	Phase 2
0.6946	Remote Similarity	NPD4966	Approved
0.6946	Remote Similarity	NPD4965	Approved
0.6939	Remote Similarity	NPD1091	Approved
0.6932	Remote Similarity	NPD8313	Approved
0.6932	Remote Similarity	NPD8312	Approved
0.6928	Remote Similarity	NPD4062	Phase 3
0.6915	Remote Similarity	NPD7584	Approved
0.6914	Remote Similarity	NPD6104	Discontinued
0.6913	Remote Similarity	NPD1876	Approved
0.6908	Remote Similarity	NPD4625	Phase 3
0.6892	Remote Similarity	NPD9269	Phase 2
0.6887	Remote Similarity	NPD2861	Phase 2
0.6883	Remote Similarity	NPD4060	Phase 1
0.6879	Remote Similarity	NPD5406	Approved
0.6879	Remote Similarity	NPD5404	Approved
0.6879	Remote Similarity	NPD5408	Approved
0.6879	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD5405	Approved
0.6875	Remote Similarity	NPD6190	Approved

Structure

CID310128 OpenBabel06191716122D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.1913 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -1.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9234 0.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.9135 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 3 1 0 0 0 0 1 8 2 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	160803
ChEMBL	CHEMBL462109
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.1767
MLogP:	2.45
XLogP:	0.707
# Rotatable Bonds:	6
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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