NPASS Natural Product

Natural Product: NPC471229

Natural Product ID:	NPC471229
Common Name:	(R)-3-(2,4-Dimethoxyphenyl)-3,7-Dihydroxychroman-4-One
IUPAC Name:	(3R)-3-(2,4-dimethoxyphenyl)-3,7-dihydroxy-2H-chromen-4-one
Synonyms:
Molecular Formula:	C17H16O6
Standard InCHIKey:	ITWVCZGLHWNQIQ-KRWDZBQOSA-N
Standard InCHI:	InChI=1S/C17H16O6/c1-21-11-4-6-13(15(8-11)22-2)17(20)9-23-14-7-10(18)3-5-12(14)16(17)19/h3-8,18,20H,9H2,1-2H3/t17-/m0/s1
Canonical SMILES:	COc1cc(OC)ccc1[C@@]1(O)COc2c(C1=O)ccc(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
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	heartwood			PMID[23743282]

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	>	100000	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 NPC471229 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	272
0.1-0.2	1116
0.2-0.3	2143
0.3-0.4	5293
0.4-0.5	7333
0.5-0.6	3244
0.6-0.7	3436
0.7-0.8	4206
0.8-0.85	1694
0.85-0.9	1737
0.9-0.95	401
0.95-1	14

Similarity Score	Similarity Level	Natural Product ID
0.9931	High Similarity	NPC267117
0.9861	High Similarity	NPC277032
0.9795	High Similarity	NPC210597
0.9728	High Similarity	NPC203080
0.9728	High Similarity	NPC209760
0.9728	High Similarity	NPC100134
0.9722	High Similarity	NPC472918
0.9662	High Similarity	NPC476169
0.9662	High Similarity	NPC471116
0.9653	High Similarity	NPC229190
0.9527	High Similarity	NPC35567
0.9527	High Similarity	NPC243171
0.9527	High Similarity	NPC171651
0.9517	High Similarity	NPC299011
0.947	High Similarity	NPC55738
0.9467	High Similarity	NPC146636
0.9463	High Similarity	NPC293286
0.9459	High Similarity	NPC472422
0.9459	High Similarity	NPC471676
0.9459	High Similarity	NPC262038
0.9459	High Similarity	NPC472420
0.9459	High Similarity	NPC244577
0.9459	High Similarity	NPC254412
0.9459	High Similarity	NPC262039
0.9459	High Similarity	NPC319910
0.9459	High Similarity	NPC278476
0.9459	High Similarity	NPC263384
0.9452	High Similarity	NPC176869
0.9452	High Similarity	NPC3779
0.9452	High Similarity	NPC122828
0.9452	High Similarity	NPC211466
0.9452	High Similarity	NPC44721
0.9452	High Similarity	NPC40086
0.9452	High Similarity	NPC476182
0.9448	High Similarity	NPC184649
0.9448	High Similarity	NPC311144
0.9448	High Similarity	NPC303185
0.9404	High Similarity	NPC67876
0.94	High Similarity	NPC48579
0.94	High Similarity	NPC259710
0.94	High Similarity	NPC217706
0.94	High Similarity	NPC207809
0.94	High Similarity	NPC304207
0.9396	High Similarity	NPC138288
0.9396	High Similarity	NPC473996
0.9396	High Similarity	NPC216035
0.9396	High Similarity	NPC217149
0.9392	High Similarity	NPC105136
0.9388	High Similarity	NPC39195
0.9384	High Similarity	NPC148011
0.9384	High Similarity	NPC1940
0.9379	High Similarity	NPC113770
0.9342	High Similarity	NPC152904
0.9338	High Similarity	NPC10754
0.9338	High Similarity	NPC474638
0.9338	High Similarity	NPC20530
0.9338	High Similarity	NPC215917
0.9333	High Similarity	NPC236756
0.9333	High Similarity	NPC223701
0.9333	High Similarity	NPC469405
0.9333	High Similarity	NPC311579
0.9333	High Similarity	NPC472583
0.9333	High Similarity	NPC248793
0.9333	High Similarity	NPC7989
0.9333	High Similarity	NPC180301
0.9333	High Similarity	NPC141212
0.9329	High Similarity	NPC472580
0.9329	High Similarity	NPC472636
0.9329	High Similarity	NPC471677
0.932	High Similarity	NPC308200
0.9315	High Similarity	NPC49130
0.9315	High Similarity	NPC4152
0.9315	High Similarity	NPC326506
0.9315	High Similarity	NPC279417
0.9315	High Similarity	NPC142731
0.9315	High Similarity	NPC306607
0.9315	High Similarity	NPC62290
0.9315	High Similarity	NPC208176
0.931	High Similarity	NPC202981
0.929	High Similarity	NPC234052
0.9281	High Similarity	NPC470183
0.9276	High Similarity	NPC299520
0.9276	High Similarity	NPC129684
0.9272	High Similarity	NPC255807
0.9272	High Similarity	NPC31018
0.9272	High Similarity	NPC111341
0.9272	High Similarity	NPC304745
0.9272	High Similarity	NPC477958
0.9267	High Similarity	NPC476238
0.9267	High Similarity	NPC327269
0.9267	High Similarity	NPC475790
0.9267	High Similarity	NPC477957
0.9267	High Similarity	NPC31627
0.9262	High Similarity	NPC472421
0.9262	High Similarity	NPC471115
0.9262	High Similarity	NPC29777
0.9262	High Similarity	NPC61258
0.9257	High Similarity	NPC296869
0.9257	High Similarity	NPC145467
0.9257	High Similarity	NPC218569
0.9252	High Similarity	NPC477955
0.9252	High Similarity	NPC124729
0.9247	High Similarity	NPC18585
0.9247	High Similarity	NPC166138
0.9247	High Similarity	NPC106985
0.9226	High Similarity	NPC472581
0.9221	High Similarity	NPC173137
0.9211	High Similarity	NPC471500
0.9211	High Similarity	NPC303255
0.9205	High Similarity	NPC20907
0.9205	High Similarity	NPC268193
0.9205	High Similarity	NPC244250
0.92	High Similarity	NPC474772
0.92	High Similarity	NPC472423
0.92	High Similarity	NPC474744
0.92	High Similarity	NPC474021
0.92	High Similarity	NPC471675
0.92	High Similarity	NPC295650
0.92	High Similarity	NPC474023
0.9195	High Similarity	NPC89442
0.9195	High Similarity	NPC472628
0.9195	High Similarity	NPC471114
0.9195	High Similarity	NPC477941
0.9189	High Similarity	NPC21835
0.9189	High Similarity	NPC472627
0.9184	High Similarity	NPC311741
0.9184	High Similarity	NPC209040
0.9184	High Similarity	NPC234629
0.9184	High Similarity	NPC273538
0.9184	High Similarity	NPC271288
0.9184	High Similarity	NPC216538
0.9178	High Similarity	NPC144499
0.9172	High Similarity	NPC129853
0.9172	High Similarity	NPC188243
0.9172	High Similarity	NPC269652
0.9172	High Similarity	NPC476459
0.9172	High Similarity	NPC110228
0.9172	High Similarity	NPC6407
0.9172	High Similarity	NPC76445
0.9172	High Similarity	NPC281207
0.9172	High Similarity	NPC284550
0.9167	High Similarity	NPC224280
0.9167	High Similarity	NPC62261
0.9167	High Similarity	NPC188947
0.9167	High Similarity	NPC99333
0.9167	High Similarity	NPC124269
0.9167	High Similarity	NPC280284
0.9161	High Similarity	NPC219861
0.9156	High Similarity	NPC471976
0.915	High Similarity	NPC52530
0.915	High Similarity	NPC181960
0.915	High Similarity	NPC6985
0.915	High Similarity	NPC471515
0.915	High Similarity	NPC471479
0.915	High Similarity	NPC161650
0.9145	High Similarity	NPC477530
0.9145	High Similarity	NPC470681
0.9139	High Similarity	NPC477231
0.9139	High Similarity	NPC10807
0.9139	High Similarity	NPC56232
0.9139	High Similarity	NPC150123
0.9139	High Similarity	NPC257648
0.9139	High Similarity	NPC244583
0.9139	High Similarity	NPC161881
0.9139	High Similarity	NPC285623
0.9128	High Similarity	NPC244407
0.9128	High Similarity	NPC266572
0.9122	High Similarity	NPC178343
0.9122	High Similarity	NPC196114
0.9122	High Similarity	NPC472629
0.9122	High Similarity	NPC306488
0.9122	High Similarity	NPC316769
0.9122	High Similarity	NPC5820
0.9116	High Similarity	NPC257097
0.9116	High Similarity	NPC143896
0.9116	High Similarity	NPC24821
0.9116	High Similarity	NPC316816
0.9116	High Similarity	NPC91560
0.9116	High Similarity	NPC150408
0.9116	High Similarity	NPC75049
0.9116	High Similarity	NPC164980
0.9116	High Similarity	NPC9117
0.9116	High Similarity	NPC293053
0.9116	High Similarity	NPC39329
0.9116	High Similarity	NPC214166
0.9116	High Similarity	NPC212932
0.9116	High Similarity	NPC169591
0.9116	High Similarity	NPC68104
0.9116	High Similarity	NPC221432
0.9116	High Similarity	NPC478086
0.9116	High Similarity	NPC149026
0.9116	High Similarity	NPC310130
0.9116	High Similarity	NPC175504
0.9116	High Similarity	NPC190637
0.911	High Similarity	NPC136840
0.911	High Similarity	NPC90582
0.911	High Similarity	NPC3188
0.911	High Similarity	NPC150023
0.911	High Similarity	NPC262094
0.9108	High Similarity	NPC477517

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471229 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	848
0.2-0.3	1455
0.3-0.4	2449
0.4-0.5	2091
0.5-0.6	1215
0.6-0.7	554
0.7-0.8	195
0.8-0.85	32
0.85-0.9	24
0.9-0.95	6
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9184	High Similarity	NPD4378	Clinical (unspecified phase)
0.915	High Similarity	NPD7075	Discontinued
0.9079	High Similarity	NPD7096	Clinical (unspecified phase)
0.9034	High Similarity	NPD1549	Phase 2
0.9013	High Similarity	NPD1934	Approved
0.9007	High Similarity	NPD4380	Phase 2
0.8986	High Similarity	NPD6799	Approved
0.8966	High Similarity	NPD1550	Clinical (unspecified phase)
0.8966	High Similarity	NPD1552	Clinical (unspecified phase)
0.8961	High Similarity	NPD3882	Suspended
0.8954	High Similarity	NPD2393	Clinical (unspecified phase)
0.8903	High Similarity	NPD4381	Clinical (unspecified phase)
0.8882	High Similarity	NPD6599	Discontinued
0.8831	High Similarity	NPD2801	Approved
0.8828	High Similarity	NPD1510	Phase 2
0.8805	High Similarity	NPD6166	Phase 2
0.8805	High Similarity	NPD6168	Clinical (unspecified phase)
0.8805	High Similarity	NPD6167	Clinical (unspecified phase)
0.8767	High Similarity	NPD2796	Approved
0.8766	High Similarity	NPD6801	Discontinued
0.8742	High Similarity	NPD1512	Approved
0.8681	High Similarity	NPD1240	Approved
0.8675	High Similarity	NPD7410	Clinical (unspecified phase)
0.8654	High Similarity	NPD8443	Clinical (unspecified phase)
0.8654	High Similarity	NPD3817	Phase 2
0.8642	High Similarity	NPD7804	Clinical (unspecified phase)
0.8609	High Similarity	NPD1511	Approved
0.859	High Similarity	NPD7819	Suspended
0.8581	High Similarity	NPD7411	Suspended
0.8562	High Similarity	NPD1607	Approved
0.8481	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8466	Intermediate Similarity	NPD3818	Discontinued
0.8442	Intermediate Similarity	NPD5403	Approved
0.8438	Intermediate Similarity	NPD5494	Approved
0.8428	Intermediate Similarity	NPD3749	Approved
0.8424	Intermediate Similarity	NPD6797	Phase 2
0.8418	Intermediate Similarity	NPD5402	Approved
0.8373	Intermediate Similarity	NPD7251	Discontinued
0.8364	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8323	Intermediate Similarity	NPD7808	Phase 3
0.8323	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8312	Intermediate Similarity	NPD5401	Approved
0.8303	Intermediate Similarity	NPD7054	Approved
0.8289	Intermediate Similarity	NPD3750	Approved
0.8272	Intermediate Similarity	NPD6959	Discontinued
0.8253	Intermediate Similarity	NPD7472	Approved
0.825	Intermediate Similarity	NPD7768	Phase 2
0.8224	Intermediate Similarity	NPD2800	Approved
0.8204	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.817	Intermediate Similarity	NPD4628	Phase 3
0.8155	Intermediate Similarity	NPD6559	Discontinued
0.8146	Intermediate Similarity	NPD1551	Phase 2
0.811	Intermediate Similarity	NPD6232	Discontinued
0.8105	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD2344	Approved
0.8072	Intermediate Similarity	NPD7473	Discontinued
0.8061	Intermediate Similarity	NPD3926	Phase 2
0.8041	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8039	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD3751	Discontinued
0.8012	Intermediate Similarity	NPD1465	Phase 2
0.7976	Intermediate Similarity	NPD5844	Phase 1
0.7975	Intermediate Similarity	NPD920	Approved
0.7962	Intermediate Similarity	NPD2533	Approved
0.7962	Intermediate Similarity	NPD2532	Approved
0.7962	Intermediate Similarity	NPD2534	Approved
0.7961	Intermediate Similarity	NPD3748	Approved
0.7961	Intermediate Similarity	NPD2799	Discontinued
0.7943	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7939	Intermediate Similarity	NPD1247	Approved
0.7935	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD943	Approved
0.7908	Intermediate Similarity	NPD2935	Discontinued
0.7908	Intermediate Similarity	NPD6099	Approved
0.7908	Intermediate Similarity	NPD6100	Approved
0.7905	Intermediate Similarity	NPD4908	Phase 1
0.7892	Intermediate Similarity	NPD3787	Discontinued
0.7885	Intermediate Similarity	NPD2309	Approved
0.7882	Intermediate Similarity	NPD5953	Discontinued
0.787	Intermediate Similarity	NPD7286	Phase 2
0.7848	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7818	Intermediate Similarity	NPD919	Approved
0.78	Intermediate Similarity	NPD2313	Discontinued
0.78	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD1610	Phase 2
0.7791	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD3226	Approved
0.7756	Intermediate Similarity	NPD1243	Approved
0.7742	Intermediate Similarity	NPD2346	Discontinued
0.7727	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD8434	Phase 2
0.7712	Intermediate Similarity	NPD6651	Approved
0.7707	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD1203	Approved
0.7697	Intermediate Similarity	NPD1613	Approved
0.7697	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD2403	Approved
0.7682	Intermediate Similarity	NPD6798	Discontinued
0.7667	Intermediate Similarity	NPD6832	Phase 2
0.7667	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7651	Intermediate Similarity	NPD2798	Approved
0.7647	Intermediate Similarity	NPD230	Phase 1
0.7647	Intermediate Similarity	NPD6355	Discontinued
0.7637	Intermediate Similarity	NPD6779	Approved
0.7637	Intermediate Similarity	NPD6782	Approved
0.7637	Intermediate Similarity	NPD6778	Approved
0.7637	Intermediate Similarity	NPD6777	Approved
0.7637	Intermediate Similarity	NPD6776	Approved
0.7637	Intermediate Similarity	NPD6781	Approved
0.7637	Intermediate Similarity	NPD6780	Approved
0.7613	Intermediate Similarity	NPD7033	Discontinued
0.76	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3268	Approved
0.7557	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7556	Intermediate Similarity	NPD4363	Phase 3
0.7556	Intermediate Similarity	NPD4360	Phase 2
0.7547	Intermediate Similarity	NPD2354	Approved
0.7547	Intermediate Similarity	NPD6190	Approved
0.7543	Intermediate Similarity	NPD8312	Approved
0.7543	Intermediate Similarity	NPD8313	Approved
0.7541	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD1933	Approved
0.7532	Intermediate Similarity	NPD447	Suspended
0.7531	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1548	Phase 1
0.7516	Intermediate Similarity	NPD6233	Phase 2
0.7514	Intermediate Similarity	NPD8150	Discontinued
0.7514	Intermediate Similarity	NPD7435	Discontinued
0.75	Intermediate Similarity	NPD9717	Approved
0.75	Intermediate Similarity	NPD4308	Phase 3
0.7487	Intermediate Similarity	NPD7584	Approved
0.7471	Intermediate Similarity	NPD5710	Approved
0.7471	Intermediate Similarity	NPD5711	Approved
0.7468	Intermediate Similarity	NPD2424	Discontinued
0.7467	Intermediate Similarity	NPD2797	Approved
0.7455	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD7390	Discontinued
0.7451	Intermediate Similarity	NPD3764	Approved
0.7439	Intermediate Similarity	NPD7458	Discontinued
0.7438	Intermediate Similarity	NPD3887	Approved
0.743	Intermediate Similarity	NPD4287	Approved
0.7419	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD7697	Approved
0.7419	Intermediate Similarity	NPD7698	Approved
0.7419	Intermediate Similarity	NPD7696	Phase 3
0.7412	Intermediate Similarity	NPD7199	Phase 2
0.7407	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD1471	Phase 3
0.7386	Intermediate Similarity	NPD4625	Phase 3
0.7386	Intermediate Similarity	NPD3027	Phase 3
0.7384	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD3972	Approved
0.738	Intermediate Similarity	NPD7870	Phase 2
0.738	Intermediate Similarity	NPD7871	Phase 2
0.7363	Intermediate Similarity	NPD6535	Approved
0.7363	Intermediate Similarity	NPD6534	Approved
0.7362	Intermediate Similarity	NPD5049	Phase 3
0.7355	Intermediate Similarity	NPD4060	Phase 1
0.7354	Intermediate Similarity	NPD7701	Phase 2
0.7333	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4749	Approved
0.7322	Intermediate Similarity	NPD4361	Phase 2
0.7322	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD4288	Approved
0.7321	Intermediate Similarity	NPD2296	Approved
0.7315	Intermediate Similarity	NPD422	Phase 1
0.7312	Intermediate Similarity	NPD1652	Phase 2
0.7312	Intermediate Similarity	NPD2654	Approved
0.7308	Intermediate Similarity	NPD5124	Phase 1
0.7308	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD6844	Discontinued
0.7301	Intermediate Similarity	NPD4662	Approved
0.7301	Intermediate Similarity	NPD4661	Approved
0.7296	Intermediate Similarity	NPD2353	Approved
0.7296	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD6234	Discontinued
0.7283	Intermediate Similarity	NPD4575	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD9545	Approved
0.7277	Intermediate Similarity	NPD7874	Approved
0.7277	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3823	Discontinued
0.7273	Intermediate Similarity	NPD7095	Approved
0.7267	Intermediate Similarity	NPD7229	Phase 3
0.7267	Intermediate Similarity	NPD1608	Approved
0.7262	Intermediate Similarity	NPD8455	Phase 2
0.7262	Intermediate Similarity	NPD5761	Phase 2
0.7262	Intermediate Similarity	NPD5760	Phase 2
0.7255	Intermediate Similarity	NPD2861	Phase 2
0.7255	Intermediate Similarity	NPD9494	Approved
0.7244	Intermediate Similarity	NPD4307	Phase 2
0.7243	Intermediate Similarity	NPD7699	Phase 2
0.7243	Intermediate Similarity	NPD7700	Phase 2
0.724	Intermediate Similarity	NPD7801	Approved

Structure

NPC471229 OpenBabel07101718252D 23 25 0 0 1 0 0 0 0 0999 V2000 -4.1225 2.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 -1.6730 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 -2.1907 1.4836 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 -1.2247 1.2247 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 -2.6390 -0.1895 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.7765 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 -0.9659 0.2588 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 -1.6730 -0.4483 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 -0.0000 0.0000 C 0 0 2 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 1.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.4142 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 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 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 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 23 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71713958
ChEMBL	CHEMBL2397764
ZINC

Physicochemical Properties

Molecular Weight:	316.09
ALogP:	-1.7154
MLogP:	2.67
XLogP:	1.25
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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