NPASS Natural Product

Natural Product: NPC244750

Natural Product ID:	NPC244750
Common Name:	Phaseol
IUPAC Name:	3,9-dihydroxy-4-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Synonyms:
Molecular Formula:	C20H16O5
Standard InCHIKey:	FRXPSBUCIWPZMH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C20H16O5/c1-10(2)3-5-12-15(22)8-7-14-18(12)25-20(23)17-13-6-4-11(21)9-16(13)24-19(14)17/h3-4,6-9,21-22H,5H2,1-2H3
Canonical SMILES:	CC(=CCc1c(O)ccc2c1oc(=O)c1c2oc2c1ccc(c2)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
NPO15835	Glycyrrhiza	Species	Fabaceae	Eukaryota				TCMSP*
NPO16193	Glycyrrhiza sp.	Species	Fabaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	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	Inhibition	<	50	%	24047800

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 NPC244750 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	289
0.1-0.2	1272
0.2-0.3	2329
0.3-0.4	5623
0.4-0.5	7575
0.5-0.6	2939
0.6-0.7	4307
0.7-0.8	4143
0.8-0.85	1737
0.85-0.9	601
0.9-0.95	70
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9934	High Similarity	NPC115432
0.9934	High Similarity	NPC260296
0.974	High Similarity	NPC155640
0.9667	High Similarity	NPC41326
0.9477	High Similarity	NPC13879
0.9474	High Similarity	NPC1477
0.9474	High Similarity	NPC213608
0.9434	High Similarity	NPC120220
0.943	High Similarity	NPC320789
0.9408	High Similarity	NPC5871
0.9375	High Similarity	NPC472584
0.9351	High Similarity	NPC160015
0.9351	High Similarity	NPC247677
0.9338	High Similarity	NPC37226
0.9338	High Similarity	NPC226644
0.9317	High Similarity	NPC261471
0.9313	High Similarity	NPC78830
0.9313	High Similarity	NPC218533
0.9304	High Similarity	NPC204088
0.9304	High Similarity	NPC259007
0.9304	High Similarity	NPC329215
0.929	High Similarity	NPC65504
0.929	High Similarity	NPC296957
0.929	High Similarity	NPC260902
0.9276	High Similarity	NPC230713
0.9276	High Similarity	NPC78335
0.9272	High Similarity	NPC135325
0.9267	High Similarity	NPC210826
0.9245	High Similarity	NPC323137
0.9231	High Similarity	NPC476349
0.9231	High Similarity	NPC476350
0.9231	High Similarity	NPC40583
0.9221	High Similarity	NPC472462
0.9221	High Similarity	NPC235333
0.9216	High Similarity	NPC170169
0.9211	High Similarity	NPC37208
0.9211	High Similarity	NPC221868
0.9211	High Similarity	NPC178202
0.9205	High Similarity	NPC130581
0.9205	High Similarity	NPC12148
0.9167	High Similarity	NPC268360
0.9161	High Similarity	NPC297531
0.9161	High Similarity	NPC148938
0.9161	High Similarity	NPC213936
0.9156	High Similarity	NPC67654
0.9145	High Similarity	NPC272194
0.9139	High Similarity	NPC51641
0.9139	High Similarity	NPC300267
0.9133	High Similarity	NPC225884
0.9119	High Similarity	NPC38591
0.9097	High Similarity	NPC122365
0.9091	High Similarity	NPC156244
0.9091	High Similarity	NPC193976
0.9091	High Similarity	NPC23668
0.9085	High Similarity	NPC296030
0.9085	High Similarity	NPC39929
0.9085	High Similarity	NPC164384
0.908	High Similarity	NPC37606
0.9073	High Similarity	NPC230943
0.9068	High Similarity	NPC86477
0.9045	High Similarity	NPC270044
0.9045	High Similarity	NPC164110
0.9045	High Similarity	NPC212967
0.9045	High Similarity	NPC96342
0.9045	High Similarity	NPC246647
0.9045	High Similarity	NPC269495
0.9038	High Similarity	NPC99199
0.9038	High Similarity	NPC198490
0.9032	High Similarity	NPC142308
0.9032	High Similarity	NPC207624
0.9026	High Similarity	NPC167576
0.902	High Similarity	NPC39195
0.9013	High Similarity	NPC154217
0.9007	High Similarity	NPC302181
0.8981	High Similarity	NPC180924
0.8974	High Similarity	NPC183874
0.8974	High Similarity	NPC72370
0.8968	High Similarity	NPC58668
0.8968	High Similarity	NPC106372
0.8968	High Similarity	NPC290671
0.8968	High Similarity	NPC115324
0.8961	High Similarity	NPC317492
0.8954	High Similarity	NPC140120
0.8954	High Similarity	NPC17816
0.8954	High Similarity	NPC308200
0.8947	High Similarity	NPC155144
0.8947	High Similarity	NPC196137
0.8947	High Similarity	NPC1886
0.8944	High Similarity	NPC29411
0.894	High Similarity	NPC470636
0.894	High Similarity	NPC53192
0.894	High Similarity	NPC144499
0.894	High Similarity	NPC313036
0.894	High Similarity	NPC96791
0.894	High Similarity	NPC226942
0.894	High Similarity	NPC36181
0.8933	High Similarity	NPC69769
0.8922	High Similarity	NPC97523
0.8917	High Similarity	NPC469934
0.891	High Similarity	NPC263676
0.8903	High Similarity	NPC155882
0.8903	High Similarity	NPC191104
0.8903	High Similarity	NPC470107
0.8896	High Similarity	NPC186397
0.8896	High Similarity	NPC168085
0.8896	High Similarity	NPC37135
0.8896	High Similarity	NPC53252
0.8896	High Similarity	NPC145467
0.8889	High Similarity	NPC477955
0.8889	High Similarity	NPC470322
0.8889	High Similarity	NPC299011
0.8889	High Similarity	NPC181388
0.8889	High Similarity	NPC277480
0.8889	High Similarity	NPC25844
0.8882	High Similarity	NPC188632
0.8882	High Similarity	NPC470296
0.8882	High Similarity	NPC109180
0.8882	High Similarity	NPC18585
0.8882	High Similarity	NPC87609
0.8882	High Similarity	NPC472581
0.8882	High Similarity	NPC166138
0.8882	High Similarity	NPC112791
0.8882	High Similarity	NPC94794
0.8882	High Similarity	NPC106985
0.8882	High Similarity	NPC159508
0.8882	High Similarity	NPC196459
0.8875	High Similarity	NPC74854
0.8875	High Similarity	NPC92589
0.8875	High Similarity	NPC45124
0.8875	High Similarity	NPC30655
0.8861	High Similarity	NPC137100
0.8846	High Similarity	NPC209142
0.8846	High Similarity	NPC148945
0.8846	High Similarity	NPC204561
0.8846	High Similarity	NPC78835
0.8846	High Similarity	NPC316960
0.8846	High Similarity	NPC317715
0.8846	High Similarity	NPC116604
0.8846	High Similarity	NPC312549
0.8846	High Similarity	NPC309512
0.8839	High Similarity	NPC223988
0.8839	High Similarity	NPC471114
0.8839	High Similarity	NPC88445
0.8839	High Similarity	NPC266499
0.8834	High Similarity	NPC476459
0.8834	High Similarity	NPC50394
0.8831	High Similarity	NPC180477
0.8827	High Similarity	NPC136641
0.8827	High Similarity	NPC37183
0.8824	High Similarity	NPC311144
0.8824	High Similarity	NPC469953
0.8824	High Similarity	NPC98926
0.8824	High Similarity	NPC184649
0.8824	High Similarity	NPC303185
0.8824	High Similarity	NPC271288
0.8824	High Similarity	NPC234629
0.8824	High Similarity	NPC469935
0.8824	High Similarity	NPC178627
0.8824	High Similarity	NPC311741
0.882	High Similarity	NPC219861
0.882	High Similarity	NPC143402
0.8812	High Similarity	NPC169
0.8812	High Similarity	NPC300680
0.8812	High Similarity	NPC49009
0.8808	High Similarity	NPC270883
0.8808	High Similarity	NPC172986
0.8808	High Similarity	NPC261227
0.8797	High Similarity	NPC108937
0.8797	High Similarity	NPC279218
0.8797	High Similarity	NPC474542
0.879	High Similarity	NPC217447
0.879	High Similarity	NPC473996
0.8782	High Similarity	NPC321896
0.8782	High Similarity	NPC295036
0.8782	High Similarity	NPC476185
0.8782	High Similarity	NPC471115
0.8782	High Similarity	NPC29777
0.8782	High Similarity	NPC474735
0.8782	High Similarity	NPC151973
0.8782	High Similarity	NPC227122
0.8774	High Similarity	NPC161864
0.8774	High Similarity	NPC208303
0.8766	High Similarity	NPC57470
0.8766	High Similarity	NPC472629
0.8758	High Similarity	NPC11700
0.8758	High Similarity	NPC293053
0.8758	High Similarity	NPC169591
0.8758	High Similarity	NPC38219
0.8758	High Similarity	NPC143896
0.8758	High Similarity	NPC219915
0.8758	High Similarity	NPC39329
0.8758	High Similarity	NPC310130
0.8758	High Similarity	NPC164980
0.8758	High Similarity	NPC175504
0.8758	High Similarity	NPC212932
0.8758	High Similarity	NPC172182
0.8758	High Similarity	NPC149026
0.8758	High Similarity	NPC257097
0.8758	High Similarity	NPC251182
0.8758	High Similarity	NPC68104

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC244750 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	903
0.2-0.3	1361
0.3-0.4	2454
0.4-0.5	2271
0.5-0.6	1270
0.6-0.7	399
0.7-0.8	148
0.8-0.85	43
0.85-0.9	13
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9167	High Similarity	NPD3749	Approved
0.8742	High Similarity	NPD1243	Approved
0.8733	High Similarity	NPD2344	Approved
0.8726	High Similarity	NPD7411	Suspended
0.871	High Similarity	NPD920	Approved
0.8701	High Similarity	NPD4378	Clinical (unspecified phase)
0.8616	High Similarity	NPD7819	Suspended
0.8598	High Similarity	NPD7852	Clinical (unspecified phase)
0.8581	High Similarity	NPD7410	Clinical (unspecified phase)
0.8581	High Similarity	NPD642	Clinical (unspecified phase)
0.8571	High Similarity	NPD7075	Discontinued
0.8509	High Similarity	NPD7768	Phase 2
0.8506	High Similarity	NPD2309	Approved
0.85	High Similarity	NPD7096	Clinical (unspecified phase)
0.8497	Intermediate Similarity	NPD2800	Approved
0.8452	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8447	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8431	Intermediate Similarity	NPD1549	Phase 2
0.8402	Intermediate Similarity	NPD6559	Discontinued
0.8385	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8364	Intermediate Similarity	NPD6232	Discontinued
0.8323	Intermediate Similarity	NPD3750	Approved
0.8323	Intermediate Similarity	NPD7473	Discontinued
0.8313	Intermediate Similarity	NPD4380	Phase 2
0.8258	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD3226	Approved
0.8235	Intermediate Similarity	NPD1510	Phase 2
0.8235	Intermediate Similarity	NPD2799	Discontinued
0.8228	Intermediate Similarity	NPD2534	Approved
0.8228	Intermediate Similarity	NPD2533	Approved
0.8228	Intermediate Similarity	NPD2532	Approved
0.8212	Intermediate Similarity	NPD1240	Approved
0.821	Intermediate Similarity	NPD6801	Discontinued
0.8193	Intermediate Similarity	NPD6959	Discontinued
0.8182	Intermediate Similarity	NPD2796	Approved
0.8165	Intermediate Similarity	NPD6799	Approved
0.8133	Intermediate Similarity	NPD5494	Approved
0.8129	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8118	Intermediate Similarity	NPD5844	Phase 1
0.8105	Intermediate Similarity	NPD1607	Approved
0.8098	Intermediate Similarity	NPD1934	Approved
0.8095	Intermediate Similarity	NPD3926	Phase 2
0.8086	Intermediate Similarity	NPD6599	Discontinued
0.8079	Intermediate Similarity	NPD2313	Discontinued
0.8072	Intermediate Similarity	NPD919	Approved
0.8068	Intermediate Similarity	NPD4287	Approved
0.8065	Intermediate Similarity	NPD2935	Discontinued
0.8061	Intermediate Similarity	NPD3882	Suspended
0.8061	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.805	Intermediate Similarity	NPD1511	Approved
0.8049	Intermediate Similarity	NPD2801	Approved
0.8023	Intermediate Similarity	NPD5953	Discontinued
0.8013	Intermediate Similarity	NPD2346	Discontinued
0.8	Intermediate Similarity	NPD3748	Approved
0.7962	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7953	Intermediate Similarity	NPD3818	Discontinued
0.7953	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.795	Intermediate Similarity	NPD1512	Approved
0.7949	Intermediate Similarity	NPD1551	Phase 2
0.7939	Intermediate Similarity	NPD1465	Phase 2
0.7907	Intermediate Similarity	NPD7286	Phase 2
0.7907	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD3817	Phase 2
0.7892	Intermediate Similarity	NPD2296	Approved
0.7867	Intermediate Similarity	NPD1203	Approved
0.7862	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7836	Intermediate Similarity	NPD6166	Phase 2
0.7836	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7765	Intermediate Similarity	NPD1247	Approved
0.775	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD3268	Approved
0.7727	Intermediate Similarity	NPD3764	Approved
0.7719	Intermediate Similarity	NPD7229	Phase 3
0.7719	Intermediate Similarity	NPD6808	Phase 2
0.7719	Intermediate Similarity	NPD5711	Approved
0.7719	Intermediate Similarity	NPD5710	Approved
0.7683	Intermediate Similarity	NPD5403	Approved
0.7679	Intermediate Similarity	NPD5402	Approved
0.7673	Intermediate Similarity	NPD1471	Phase 3
0.7667	Intermediate Similarity	NPD9717	Approved
0.7657	Intermediate Similarity	NPD7074	Phase 3
0.7643	Intermediate Similarity	NPD6651	Approved
0.764	Intermediate Similarity	NPD4628	Phase 3
0.7632	Intermediate Similarity	NPD2797	Approved
0.7627	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7614	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7607	Intermediate Similarity	NPD7390	Discontinued
0.76	Intermediate Similarity	NPD7054	Approved
0.7597	Intermediate Similarity	NPD6832	Phase 2
0.7576	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD5401	Approved
0.7561	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6280	Approved
0.756	Intermediate Similarity	NPD6279	Approved
0.7557	Intermediate Similarity	NPD7472	Approved
0.7556	Intermediate Similarity	NPD8434	Phase 2
0.7547	Intermediate Similarity	NPD4308	Phase 3
0.7514	Intermediate Similarity	NPD6797	Phase 2
0.75	Intermediate Similarity	NPD5404	Approved
0.75	Intermediate Similarity	NPD5408	Approved
0.75	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5406	Approved
0.75	Intermediate Similarity	NPD6099	Approved
0.75	Intermediate Similarity	NPD5405	Approved
0.7486	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD4908	Phase 1
0.7483	Intermediate Similarity	NPD422	Phase 1
0.7472	Intermediate Similarity	NPD7251	Discontinued
0.7468	Intermediate Similarity	NPD447	Suspended
0.7468	Intermediate Similarity	NPD2798	Approved
0.7438	Intermediate Similarity	NPD7033	Discontinued
0.743	Intermediate Similarity	NPD7808	Phase 3
0.7423	Intermediate Similarity	NPD7003	Approved
0.7405	Intermediate Similarity	NPD943	Approved
0.7403	Intermediate Similarity	NPD1164	Approved
0.7403	Intermediate Similarity	NPD3266	Approved
0.7403	Intermediate Similarity	NPD3267	Approved
0.7389	Intermediate Similarity	NPD8313	Approved
0.7389	Intermediate Similarity	NPD8312	Approved
0.7377	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD4288	Approved
0.7358	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD5124	Phase 1
0.7358	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3225	Approved
0.7326	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD4625	Phase 3
0.732	Intermediate Similarity	NPD1608	Approved
0.7312	Intermediate Similarity	NPD4360	Phase 2
0.7312	Intermediate Similarity	NPD4363	Phase 3
0.7296	Intermediate Similarity	NPD4307	Phase 2
0.7289	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD411	Approved
0.7278	Intermediate Similarity	NPD7458	Discontinued
0.7273	Intermediate Similarity	NPD4361	Phase 2
0.7273	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7268	Intermediate Similarity	NPD8151	Discontinued
0.7263	Intermediate Similarity	NPD1729	Discontinued
0.7257	Intermediate Similarity	NPD7199	Phase 2
0.7255	Intermediate Similarity	NPD1610	Phase 2
0.7255	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD230	Phase 1
0.725	Intermediate Similarity	NPD1933	Approved
0.7247	Intermediate Similarity	NPD3751	Discontinued
0.7241	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD8455	Phase 2
0.7209	Intermediate Similarity	NPD5760	Phase 2
0.7209	Intermediate Similarity	NPD5761	Phase 2
0.7179	Intermediate Similarity	NPD1470	Approved
0.7175	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD1296	Phase 2
0.7152	Intermediate Similarity	NPD2654	Approved
0.7151	Intermediate Similarity	NPD7177	Discontinued
0.7151	Intermediate Similarity	NPD37	Approved
0.7143	Intermediate Similarity	NPD6234	Discontinued
0.7135	Intermediate Similarity	NPD6585	Discontinued
0.7134	Intermediate Similarity	NPD6002	Phase 3
0.7134	Intermediate Similarity	NPD6004	Phase 3
0.7134	Intermediate Similarity	NPD1019	Discontinued
0.7134	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6005	Phase 3
0.7134	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD4967	Phase 2
0.7126	Intermediate Similarity	NPD4965	Approved
0.7126	Intermediate Similarity	NPD4966	Approved
0.7124	Intermediate Similarity	NPD17	Approved
0.712	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.712	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD3269	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD7783	Phase 2
0.7107	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD9545	Approved
0.7101	Intermediate Similarity	NPD6273	Approved
0.7098	Intermediate Similarity	NPD7435	Discontinued
0.7097	Intermediate Similarity	NPD3972	Approved
0.7093	Intermediate Similarity	NPD5890	Approved
0.7093	Intermediate Similarity	NPD5889	Approved
0.7086	Intermediate Similarity	NPD9493	Approved
0.7086	Intermediate Similarity	NPD6971	Discontinued
0.7063	Intermediate Similarity	NPD6798	Discontinued
0.7044	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD2403	Approved
0.7037	Intermediate Similarity	NPD6355	Discontinued
0.7031	Intermediate Similarity	NPD6780	Approved
0.7031	Intermediate Similarity	NPD6776	Approved
0.7031	Intermediate Similarity	NPD6777	Approved
0.7031	Intermediate Similarity	NPD6779	Approved
0.7031	Intermediate Similarity	NPD6781	Approved
0.7031	Intermediate Similarity	NPD6778	Approved
0.7031	Intermediate Similarity	NPD6782	Approved

Structure

CID244750 OpenBabel06191716042D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5803 1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 0.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1662 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 -2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 -1.4435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 -2.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -0.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 -0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8648 -1.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -2.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.4439 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 10 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44257530
ChEMBL	CHEMBL2437362
ZINC

Physicochemical Properties

Molecular Weight:	336.10
ALogP:	0.7116
MLogP:	3.11
XLogP:	3.422
# Rotatable Bonds:	6
Polar Surface Area:	79.9
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	25

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