NPASS Natural Product

Natural Product: NPC175552

Natural Product ID:	NPC175552
Common Name:	Alpha-2',3,4,4'-Pentahydroxydihydrochalcone
IUPAC Name:	(2R)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-hydroxypropan-1-one
Synonyms:
Molecular Formula:	C15H14O6
Standard InCHIKey:	CYRHKFJOQQQLAM-CQSZACIVSA-N
Standard InCHI:	InChI=1S/C15H14O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-5,7,14,16-20H,6H2/t14-/m1/s1
Canonical SMILES:	Oc1ccc(c(c1)O)C(=O)[C@@H](Cc1ccc(c(c1)O)O)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	25682561

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 NPC175552 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	277
0.1-0.2	1086
0.2-0.3	2598
0.3-0.4	6419
0.4-0.5	6977
0.5-0.6	2922
0.6-0.7	4706
0.7-0.8	4657
0.8-0.85	1080
0.85-0.9	149
0.9-0.95	17
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9773	High Similarity	NPC170742
0.9394	High Similarity	NPC135801
0.9389	High Similarity	NPC26697
0.9389	High Similarity	NPC233056
0.9318	High Similarity	NPC34070
0.9318	High Similarity	NPC469526
0.9313	High Similarity	NPC120488
0.9313	High Similarity	NPC102829
0.9118	High Similarity	NPC264112
0.9118	High Similarity	NPC194764
0.9118	High Similarity	NPC65005
0.9098	High Similarity	NPC244441
0.9051	High Similarity	NPC290030
0.9044	High Similarity	NPC130899
0.9044	High Similarity	NPC283590
0.9044	High Similarity	NPC70859
0.9044	High Similarity	NPC61153
0.9015	High Similarity	NPC107672
0.8973	High Similarity	NPC246328
0.8973	High Similarity	NPC256346
0.8973	High Similarity	NPC325028
0.8973	High Similarity	NPC27532
0.8963	High Similarity	NPC17843
0.8963	High Similarity	NPC478190
0.8939	High Similarity	NPC8745
0.8931	High Similarity	NPC13238
0.8929	High Similarity	NPC472904
0.8921	High Similarity	NPC472903
0.8904	High Similarity	NPC61506
0.8904	High Similarity	NPC246162
0.8904	High Similarity	NPC240476
0.8904	High Similarity	NPC36835
0.8904	High Similarity	NPC260491
0.8904	High Similarity	NPC9743
0.8897	High Similarity	NPC213485
0.8897	High Similarity	NPC139074
0.8897	High Similarity	NPC40524
0.8873	High Similarity	NPC242893
0.8873	High Similarity	NPC38065
0.8864	High Similarity	NPC10926
0.8857	High Similarity	NPC203063
0.8836	High Similarity	NPC227485
0.8828	High Similarity	NPC1612
0.8828	High Similarity	NPC183959
0.8815	High Similarity	NPC147757
0.8803	High Similarity	NPC287722
0.8803	High Similarity	NPC238629
0.8792	High Similarity	NPC52530
0.8779	High Similarity	NPC32032
0.8779	High Similarity	NPC133909
0.8776	High Similarity	NPC19721
0.8776	High Similarity	NPC323626
0.8776	High Similarity	NPC324233
0.8759	High Similarity	NPC218490
0.8759	High Similarity	NPC321011
0.8759	High Similarity	NPC188679
0.8759	High Similarity	NPC294852
0.875	High Similarity	NPC475042
0.8732	High Similarity	NPC284556
0.8732	High Similarity	NPC301178
0.8731	High Similarity	NPC156539
0.8725	High Similarity	NPC326037
0.8725	High Similarity	NPC201837
0.8725	High Similarity	NPC320825
0.8725	High Similarity	NPC13858
0.8716	High Similarity	NPC141212
0.8705	High Similarity	NPC223836
0.8702	High Similarity	NPC73532
0.8702	High Similarity	NPC45438
0.8702	High Similarity	NPC115159
0.8702	High Similarity	NPC242895
0.8702	High Similarity	NPC224273
0.8702	High Similarity	NPC143427
0.8702	High Similarity	NPC267552
0.8702	High Similarity	NPC156139
0.8702	High Similarity	NPC19174
0.869	High Similarity	NPC125449
0.869	High Similarity	NPC74881
0.869	High Similarity	NPC476463
0.869	High Similarity	NPC188074
0.869	High Similarity	NPC51443
0.8671	High Similarity	NPC254659
0.8671	High Similarity	NPC471417
0.8667	High Similarity	NPC767
0.8667	High Similarity	NPC247250
0.8639	High Similarity	NPC10467
0.8633	High Similarity	NPC129752
0.863	High Similarity	NPC183655
0.863	High Similarity	NPC194653
0.863	High Similarity	NPC218569
0.863	High Similarity	NPC80710
0.863	High Similarity	NPC203747
0.863	High Similarity	NPC254702
0.863	High Similarity	NPC19545
0.863	High Similarity	NPC287395
0.863	High Similarity	NPC139364
0.863	High Similarity	NPC119059
0.8626	High Similarity	NPC248363
0.8626	High Similarity	NPC297186
0.8621	High Similarity	NPC20791
0.8621	High Similarity	NPC179271
0.8618	High Similarity	NPC308992
0.8611	High Similarity	NPC244691
0.8611	High Similarity	NPC471906
0.8611	High Similarity	NPC142165
0.8609	High Similarity	NPC22192
0.8601	High Similarity	NPC137649
0.86	High Similarity	NPC471500
0.86	High Similarity	NPC474638
0.86	High Similarity	NPC250922
0.8593	High Similarity	NPC214620
0.8581	High Similarity	NPC204515
0.8581	High Similarity	NPC260895
0.8571	High Similarity	NPC264550
0.8571	High Similarity	NPC195763
0.8571	High Similarity	NPC38545
0.8571	High Similarity	NPC270465
0.8571	High Similarity	NPC105512
0.8571	High Similarity	NPC171916
0.8571	High Similarity	NPC264289
0.8571	High Similarity	NPC200060
0.8571	High Similarity	NPC333691
0.8571	High Similarity	NPC40290
0.8571	High Similarity	NPC87125
0.8571	High Similarity	NPC69430
0.8571	High Similarity	NPC142876
0.8571	High Similarity	NPC139293
0.8562	High Similarity	NPC140840
0.8562	High Similarity	NPC21835
0.8562	High Similarity	NPC95864
0.8562	High Similarity	NPC86847
0.8553	High Similarity	NPC470183
0.8553	High Similarity	NPC287328
0.8553	High Similarity	NPC282009
0.8553	High Similarity	NPC263449
0.8552	High Similarity	NPC70136
0.855	High Similarity	NPC159525
0.8543	High Similarity	NPC67876
0.8543	High Similarity	NPC471479
0.8543	High Similarity	NPC471515
0.8542	High Similarity	NPC148545
0.8533	High Similarity	NPC321779
0.8523	High Similarity	NPC269451
0.8523	High Similarity	NPC181209
0.8523	High Similarity	NPC209487
0.8523	High Similarity	NPC131266
0.8523	High Similarity	NPC35763
0.8523	High Similarity	NPC121522
0.8523	High Similarity	NPC55205
0.8523	High Similarity	NPC236637
0.8523	High Similarity	NPC100263
0.8523	High Similarity	NPC291802
0.8523	High Similarity	NPC216769
0.8523	High Similarity	NPC245382
0.8523	High Similarity	NPC100971
0.8523	High Similarity	NPC302950
0.8523	High Similarity	NPC219582
0.8521	High Similarity	NPC190457
0.8514	High Similarity	NPC286342
0.8514	High Similarity	NPC149127
0.8514	High Similarity	NPC188871
0.8514	High Similarity	NPC85131
0.8503	High Similarity	NPC166036
0.8503	High Similarity	NPC203077
0.8503	High Similarity	NPC238279
0.8503	High Similarity	NPC3036
0.85	High Similarity	NPC72918
0.8497	Intermediate Similarity	NPC471499
0.8497	Intermediate Similarity	NPC289771
0.8496	Intermediate Similarity	NPC86900
0.8493	Intermediate Similarity	NPC148011
0.8493	Intermediate Similarity	NPC12377
0.8493	Intermediate Similarity	NPC169749
0.8493	Intermediate Similarity	NPC1940
0.8487	Intermediate Similarity	NPC55738
0.8483	Intermediate Similarity	NPC301751
0.8483	Intermediate Similarity	NPC245482
0.8483	Intermediate Similarity	NPC95751
0.8483	Intermediate Similarity	NPC279121
0.8473	Intermediate Similarity	NPC158222
0.8472	Intermediate Similarity	NPC291078
0.8467	Intermediate Similarity	NPC281703
0.8467	Intermediate Similarity	NPC476119
0.8467	Intermediate Similarity	NPC124714
0.8467	Intermediate Similarity	NPC474998
0.8467	Intermediate Similarity	NPC192083
0.8467	Intermediate Similarity	NPC92624
0.8467	Intermediate Similarity	NPC125487
0.8467	Intermediate Similarity	NPC18727
0.8467	Intermediate Similarity	NPC109123
0.8467	Intermediate Similarity	NPC213896
0.8456	Intermediate Similarity	NPC45291
0.8456	Intermediate Similarity	NPC169250
0.8456	Intermediate Similarity	NPC23126
0.8456	Intermediate Similarity	NPC72158
0.8456	Intermediate Similarity	NPC19980
0.8456	Intermediate Similarity	NPC100067
0.8456	Intermediate Similarity	NPC200740
0.8456	Intermediate Similarity	NPC252933
0.8456	Intermediate Similarity	NPC54394

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC175552 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	287
0.1-0.2	849
0.2-0.3	1608
0.3-0.4	2824
0.4-0.5	2060
0.5-0.6	1038
0.6-0.7	379
0.7-0.8	94
0.8-0.85	18
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9394	High Similarity	NPD943	Approved
0.8978	High Similarity	NPD651	Clinical (unspecified phase)
0.8621	High Similarity	NPD1512	Approved
0.8523	High Similarity	NPD1934	Approved
0.8483	Intermediate Similarity	NPD1511	Approved
0.8467	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8355	Intermediate Similarity	NPD3882	Suspended
0.8333	Intermediate Similarity	NPD6166	Phase 2
0.8333	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.831	Intermediate Similarity	NPD1510	Phase 2
0.8222	Intermediate Similarity	NPD9269	Phase 2
0.8182	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8156	Intermediate Similarity	NPD1240	Approved
0.8146	Intermediate Similarity	NPD4380	Phase 2
0.8138	Intermediate Similarity	NPD1549	Phase 2
0.8113	Intermediate Similarity	NPD3818	Discontinued
0.8105	Intermediate Similarity	NPD2801	Approved
0.8099	Intermediate Similarity	NPD230	Phase 1
0.8069	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8069	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8042	Intermediate Similarity	NPD1607	Approved
0.7963	Intermediate Similarity	NPD6797	Phase 2
0.7935	Intermediate Similarity	NPD3817	Phase 2
0.7933	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7926	Intermediate Similarity	NPD9268	Approved
0.7914	Intermediate Similarity	NPD7251	Discontinued
0.7901	Intermediate Similarity	NPD7074	Phase 3
0.7885	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7866	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD6190	Approved
0.784	Intermediate Similarity	NPD7054	Approved
0.7834	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD7075	Discontinued
0.7791	Intermediate Similarity	NPD7472	Approved
0.7786	Intermediate Similarity	NPD1470	Approved
0.7758	Intermediate Similarity	NPD7808	Phase 3
0.7756	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7754	Intermediate Similarity	NPD1201	Approved
0.7748	Intermediate Similarity	NPD6799	Approved
0.7748	Intermediate Similarity	NPD7390	Discontinued
0.7744	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD6801	Discontinued
0.7635	Intermediate Similarity	NPD2796	Approved
0.7595	Intermediate Similarity	NPD5402	Approved
0.7582	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6599	Discontinued
0.7535	Intermediate Similarity	NPD1164	Approved
0.7534	Intermediate Similarity	NPD1613	Approved
0.7534	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7533	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6232	Discontinued
0.7517	Intermediate Similarity	NPD2935	Discontinued
0.7516	Intermediate Similarity	NPD5494	Approved
0.7515	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7473	Discontinued
0.7484	Intermediate Similarity	NPD5403	Approved
0.7469	Intermediate Similarity	NPD1247	Approved
0.7468	Intermediate Similarity	NPD5401	Approved
0.7453	Intermediate Similarity	NPD919	Approved
0.7448	Intermediate Similarity	NPD3027	Phase 3
0.7445	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD1465	Phase 2
0.7421	Intermediate Similarity	NPD7819	Suspended
0.74	Intermediate Similarity	NPD5404	Approved
0.74	Intermediate Similarity	NPD1551	Phase 2
0.74	Intermediate Similarity	NPD5408	Approved
0.74	Intermediate Similarity	NPD5406	Approved
0.74	Intermediate Similarity	NPD5405	Approved
0.7375	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3300	Phase 2
0.7328	Intermediate Similarity	NPD1237	Approved
0.732	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.731	Intermediate Similarity	NPD9494	Approved
0.7305	Intermediate Similarity	NPD5844	Phase 1
0.7296	Intermediate Similarity	NPD7411	Suspended
0.7278	Intermediate Similarity	NPD6559	Discontinued
0.7273	Intermediate Similarity	NPD3926	Phase 2
0.726	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6959	Discontinued
0.7239	Intermediate Similarity	NPD74	Approved
0.7239	Intermediate Similarity	NPD9266	Approved
0.7208	Intermediate Similarity	NPD3750	Approved
0.7194	Intermediate Similarity	NPD9493	Approved
0.7192	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD9570	Approved
0.7164	Intermediate Similarity	NPD9267	Approved
0.7164	Intermediate Similarity	NPD9264	Approved
0.7164	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7164	Intermediate Similarity	NPD9263	Approved
0.7152	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3751	Discontinued
0.7134	Intermediate Similarity	NPD2533	Approved
0.7134	Intermediate Similarity	NPD2534	Approved
0.7134	Intermediate Similarity	NPD2532	Approved
0.7133	Intermediate Similarity	NPD447	Suspended
0.7099	Intermediate Similarity	NPD1242	Phase 1
0.7097	Intermediate Similarity	NPD4628	Phase 3
0.7092	Intermediate Similarity	NPD9545	Approved
0.7073	Intermediate Similarity	NPD3749	Approved
0.7069	Intermediate Similarity	NPD8150	Discontinued
0.7059	Intermediate Similarity	NPD3021	Approved
0.7059	Intermediate Similarity	NPD3022	Approved
0.7055	Intermediate Similarity	NPD1203	Approved
0.7044	Intermediate Similarity	NPD920	Approved
0.7034	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD2800	Approved
0.7025	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7014	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD7266	Discontinued
0.7013	Intermediate Similarity	NPD2344	Approved
0.7012	Intermediate Similarity	NPD7768	Phase 2
0.7006	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD6651	Approved
0.6933	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD9281	Approved
0.6923	Remote Similarity	NPD1243	Approved
0.6923	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6917	Remote Similarity	NPD940	Approved
0.6917	Remote Similarity	NPD846	Approved
0.6914	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD3787	Discontinued
0.6894	Remote Similarity	NPD1653	Approved
0.6893	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD3748	Approved
0.6879	Remote Similarity	NPD8166	Discontinued
0.6866	Remote Similarity	NPD9261	Approved
0.6852	Remote Similarity	NPD3455	Phase 2
0.6835	Remote Similarity	NPD2309	Approved
0.6833	Remote Similarity	NPD6535	Approved
0.6833	Remote Similarity	NPD6534	Approved
0.6829	Remote Similarity	NPD37	Approved
0.6826	Remote Similarity	NPD6234	Discontinued
0.6821	Remote Similarity	NPD5953	Discontinued
0.6821	Remote Similarity	NPD2313	Discontinued
0.6821	Remote Similarity	NPD3764	Approved
0.6802	Remote Similarity	NPD7286	Phase 2
0.6797	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD2798	Approved
0.6776	Remote Similarity	NPD520	Approved
0.6774	Remote Similarity	NPD2799	Discontinued
0.6772	Remote Similarity	NPD3400	Discontinued
0.6765	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD9384	Approved
0.6759	Remote Similarity	NPD9381	Approved
0.6758	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.675	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD3226	Approved
0.6746	Remote Similarity	NPD7199	Phase 2
0.6743	Remote Similarity	NPD5028	Approved
0.6743	Remote Similarity	NPD5026	Approved
0.6743	Remote Similarity	NPD36	Approved
0.6743	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD5034	Approved
0.6743	Remote Similarity	NPD4955	Approved
0.6743	Remote Similarity	NPD4954	Approved
0.6739	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6739	Remote Similarity	NPD6776	Approved
0.6739	Remote Similarity	NPD6779	Approved
0.6739	Remote Similarity	NPD6782	Approved
0.6739	Remote Similarity	NPD6777	Approved
0.6739	Remote Similarity	NPD6780	Approved
0.6739	Remote Similarity	NPD6778	Approved
0.6739	Remote Similarity	NPD6781	Approved
0.6735	Remote Similarity	NPD9717	Approved
0.6721	Remote Similarity	NPD7700	Phase 2
0.6721	Remote Similarity	NPD7699	Phase 2
0.6707	Remote Similarity	NPD4965	Approved
0.6707	Remote Similarity	NPD4967	Phase 2
0.6707	Remote Similarity	NPD4966	Approved
0.6705	Remote Similarity	NPD5035	Approved
0.6691	Remote Similarity	NPD4750	Phase 3
0.6689	Remote Similarity	NPD6832	Phase 2
0.6688	Remote Similarity	NPD1933	Approved
0.6688	Remote Similarity	NPD2346	Discontinued
0.6686	Remote Similarity	NPD5030	Phase 2
0.6686	Remote Similarity	NPD7685	Pre-registration
0.6685	Remote Similarity	NPD5037	Approved
0.6685	Remote Similarity	NPD5038	Approved
0.6685	Remote Similarity	NPD8434	Phase 2
0.6667	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD1610	Phase 2
0.6667	Remote Similarity	NPD258	Approved
0.6667	Remote Similarity	NPD257	Approved
0.6667	Remote Similarity	NPD5242	Approved
0.6647	Remote Similarity	NPD7228	Approved
0.6631	Remote Similarity	NPD7435	Discontinued
0.6629	Remote Similarity	NPD5036	Approved
0.6624	Remote Similarity	NPD6100	Approved
0.6624	Remote Similarity	NPD6099	Approved
0.6623	Remote Similarity	NPD3059	Approved
0.6623	Remote Similarity	NPD826	Approved
0.6623	Remote Similarity	NPD3061	Approved
0.6623	Remote Similarity	NPD825	Approved
0.6623	Remote Similarity	NPD3062	Approved
0.6622	Remote Similarity	NPD3972	Approved

Structure

NPC175552 OpenBabel07101718322D 21 22 0 0 1 0 0 0 0 0999 V2000 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 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 -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 5.1962 -3.0000 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 -2.0000 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 -0.8660 -0.5000 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 6 0 0 0 15 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10732214
ChEMBL	CHEMBL2397761
ZINC

Physicochemical Properties

Molecular Weight:	290.08
ALogP:	-2.66
MLogP:	2.45
XLogP:	1.003
# Rotatable Bonds:	9
Polar Surface Area:	118.22
# H-Bond Aceptor:	2
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	21

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