NPASS Natural Product

Natural Product: NPC73028

Natural Product ID:	NPC73028
Common Name:	Blumeatin
IUPAC Name:	(2S)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Synonyms:	Blumeatin
Molecular Formula:	C16H14O6
Standard InCHIKey:	YEYLMQKEGSQNGZ-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Canonical SMILES:	COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)cc(c1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12477	Dodonaea viscosa	Species	Sapindaceae	Eukaryota	PMID[22512738]
NPO26589	Artemisia annua	Species	Asteraceae	Eukaryota	TM-MC*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO21559	Blumea balsamifera	Species	Asteraceae	Eukaryota	TCMID*

Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	121.2	%	22512738
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	161.3	%	22512738
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	219.2	%	22512738

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 NPC73028 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	253
0.1-0.2	1150
0.2-0.3	2256
0.3-0.4	5572
0.4-0.5	7673
0.5-0.6	2494
0.6-0.7	3497
0.7-0.8	4157
0.8-0.85	1601
0.85-0.9	1591
0.9-0.95	623
0.95-1	22

Similarity Score	Similarity Level	Natural Product ID
0.9853	High Similarity	NPC182421
0.9784	High Similarity	NPC290133
0.9784	High Similarity	NPC24136
0.9784	High Similarity	NPC187282
0.9635	High Similarity	NPC222342
0.9635	High Similarity	NPC140890
0.9635	High Similarity	NPC20709
0.9635	High Similarity	NPC225153
0.9635	High Similarity	NPC265871
0.9635	High Similarity	NPC274784
0.9635	High Similarity	NPC150648
0.9635	High Similarity	NPC310135
0.9635	High Similarity	NPC329203
0.9571	High Similarity	NPC470890
0.9568	High Similarity	NPC310340
0.9565	High Similarity	NPC110228
0.9565	High Similarity	NPC6407
0.9565	High Similarity	NPC188243
0.951	High Similarity	NPC338131
0.951	High Similarity	NPC472633
0.9504	High Similarity	NPC472629
0.95	High Similarity	NPC113770
0.9496	High Similarity	NPC17170
0.9496	High Similarity	NPC156190
0.9496	High Similarity	NPC312391
0.9496	High Similarity	NPC213322
0.9496	High Similarity	NPC96408
0.9496	High Similarity	NPC279650
0.9496	High Similarity	NPC166689
0.9496	High Similarity	NPC4743
0.9496	High Similarity	NPC258630
0.9496	High Similarity	NPC324386
0.9489	High Similarity	NPC296490
0.9489	High Similarity	NPC32441
0.9489	High Similarity	NPC295261
0.9489	High Similarity	NPC107586
0.9489	High Similarity	NPC243083
0.9489	High Similarity	NPC13768
0.9489	High Similarity	NPC12296
0.9489	High Similarity	NPC79943
0.9489	High Similarity	NPC287246
0.9437	High Similarity	NPC21835
0.9433	High Similarity	NPC469764
0.9433	High Similarity	NPC184649
0.9433	High Similarity	NPC224714
0.9433	High Similarity	NPC124780
0.9433	High Similarity	NPC311144
0.9433	High Similarity	NPC303185
0.9433	High Similarity	NPC87486
0.9429	High Similarity	NPC148757
0.9429	High Similarity	NPC76372
0.9429	High Similarity	NPC202981
0.9429	High Similarity	NPC32739
0.9429	High Similarity	NPC66515
0.9429	High Similarity	NPC107572
0.9429	High Similarity	NPC324134
0.9429	High Similarity	NPC161506
0.9429	High Similarity	NPC324436
0.9429	High Similarity	NPC37496
0.9429	High Similarity	NPC194432
0.9429	High Similarity	NPC166934
0.9429	High Similarity	NPC220998
0.9429	High Similarity	NPC76338
0.9429	High Similarity	NPC228504
0.9429	High Similarity	NPC227579
0.9429	High Similarity	NPC78
0.9429	High Similarity	NPC167624
0.9429	High Similarity	NPC166482
0.9429	High Similarity	NPC223500
0.9429	High Similarity	NPC328164
0.9429	High Similarity	NPC177354
0.9429	High Similarity	NPC64915
0.9429	High Similarity	NPC10937
0.9429	High Similarity	NPC265040
0.9429	High Similarity	NPC40833
0.9429	High Similarity	NPC125855
0.9429	High Similarity	NPC182852
0.9429	High Similarity	NPC296917
0.9429	High Similarity	NPC1089
0.9429	High Similarity	NPC306829
0.9424	High Similarity	NPC275734
0.9424	High Similarity	NPC76445
0.9424	High Similarity	NPC129853
0.9424	High Similarity	NPC284550
0.942	High Similarity	NPC472460
0.942	High Similarity	NPC118813
0.942	High Similarity	NPC329225
0.942	High Similarity	NPC99333
0.942	High Similarity	NPC188947
0.942	High Similarity	NPC280284
0.942	High Similarity	NPC147686
0.9379	High Similarity	NPC236637
0.9379	High Similarity	NPC474843
0.9379	High Similarity	NPC106976
0.9379	High Similarity	NPC302950
0.9379	High Similarity	NPC219582
0.9375	High Similarity	NPC37348
0.9371	High Similarity	NPC321011
0.9371	High Similarity	NPC294852
0.9371	High Similarity	NPC218569
0.9371	High Similarity	NPC188679
0.9366	High Similarity	NPC299011
0.9366	High Similarity	NPC469758
0.9366	High Similarity	NPC196114
0.9362	High Similarity	NPC81697
0.9362	High Similarity	NPC143896
0.9362	High Similarity	NPC185276
0.9362	High Similarity	NPC77794
0.9362	High Similarity	NPC214166
0.9362	High Similarity	NPC91560
0.9362	High Similarity	NPC75049
0.9362	High Similarity	NPC221432
0.9362	High Similarity	NPC125894
0.9362	High Similarity	NPC107177
0.9362	High Similarity	NPC316816
0.9362	High Similarity	NPC223812
0.9362	High Similarity	NPC164980
0.9362	High Similarity	NPC169591
0.9362	High Similarity	NPC175504
0.9362	High Similarity	NPC39329
0.9362	High Similarity	NPC149026
0.9362	High Similarity	NPC478086
0.9362	High Similarity	NPC310130
0.9362	High Similarity	NPC257097
0.9362	High Similarity	NPC85162
0.9362	High Similarity	NPC150408
0.9362	High Similarity	NPC68104
0.9362	High Similarity	NPC278249
0.9357	High Similarity	NPC248372
0.9357	High Similarity	NPC110038
0.9357	High Similarity	NPC3188
0.9353	High Similarity	NPC261234
0.9353	High Similarity	NPC316480
0.9348	High Similarity	NPC290291
0.9348	High Similarity	NPC275055
0.9348	High Similarity	NPC476480
0.9348	High Similarity	NPC84585
0.9315	High Similarity	NPC192083
0.9315	High Similarity	NPC298692
0.9315	High Similarity	NPC74924
0.9315	High Similarity	NPC213896
0.9315	High Similarity	NPC18727
0.931	High Similarity	NPC232645
0.931	High Similarity	NPC72958
0.9306	High Similarity	NPC183959
0.9306	High Similarity	NPC1612
0.9306	High Similarity	NPC266499
0.9301	High Similarity	NPC300988
0.9301	High Similarity	NPC44721
0.9301	High Similarity	NPC176869
0.9301	High Similarity	NPC122828
0.9301	High Similarity	NPC40086
0.9301	High Similarity	NPC10990
0.9301	High Similarity	NPC476182
0.9301	High Similarity	NPC3779
0.9301	High Similarity	NPC296998
0.9301	High Similarity	NPC308200
0.9301	High Similarity	NPC211466
0.9301	High Similarity	NPC473077
0.9296	High Similarity	NPC197252
0.9296	High Similarity	NPC209040
0.9296	High Similarity	NPC473013
0.9296	High Similarity	NPC473014
0.9296	High Similarity	NPC235217
0.9296	High Similarity	NPC473015
0.9296	High Similarity	NPC131579
0.9296	High Similarity	NPC131568
0.9296	High Similarity	NPC271288
0.9296	High Similarity	NPC236766
0.9291	High Similarity	NPC159855
0.9291	High Similarity	NPC169479
0.9281	High Similarity	NPC124269
0.9275	High Similarity	NPC194281
0.9275	High Similarity	NPC47815
0.9275	High Similarity	NPC231772
0.9275	High Similarity	NPC473887
0.9275	High Similarity	NPC234133
0.9275	High Similarity	NPC124784
0.9275	High Similarity	NPC127447
0.9275	High Similarity	NPC193792
0.9275	High Similarity	NPC29353
0.9252	High Similarity	NPC45849
0.9252	High Similarity	NPC200761
0.9252	High Similarity	NPC470327
0.9252	High Similarity	NPC226025
0.9252	High Similarity	NPC321779
0.9252	High Similarity	NPC67396
0.9252	High Similarity	NPC37392
0.9252	High Similarity	NPC477503
0.9247	High Similarity	NPC87708
0.9241	High Similarity	NPC202595
0.9236	High Similarity	NPC39195
0.9236	High Similarity	NPC35150
0.9236	High Similarity	NPC168085
0.9236	High Similarity	NPC37135
0.9236	High Similarity	NPC186397
0.9236	High Similarity	NPC106328
0.9236	High Similarity	NPC3036
0.9236	High Similarity	NPC145467
0.9231	High Similarity	NPC83357

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC73028 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	271
0.1-0.2	896
0.2-0.3	1498
0.3-0.4	2422
0.4-0.5	2064
0.5-0.6	1197
0.6-0.7	558
0.7-0.8	180
0.8-0.85	46
0.85-0.9	21
0.9-0.95	8
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9489	High Similarity	NPD1550	Clinical (unspecified phase)
0.9489	High Similarity	NPD1552	Clinical (unspecified phase)
0.942	High Similarity	NPD1549	Phase 2
0.9379	High Similarity	NPD1934	Approved
0.9315	High Similarity	NPD2393	Clinical (unspecified phase)
0.9161	High Similarity	NPD4378	Clinical (unspecified phase)
0.9065	High Similarity	NPD1510	Phase 2
0.9	High Similarity	NPD2796	Approved
0.8958	High Similarity	NPD1511	Approved
0.8913	High Similarity	NPD1240	Approved
0.8867	High Similarity	NPD8443	Clinical (unspecified phase)
0.8851	High Similarity	NPD4380	Phase 2
0.8836	High Similarity	NPD1512	Approved
0.8824	High Similarity	NPD6959	Discontinued
0.88	High Similarity	NPD7819	Suspended
0.88	High Similarity	NPD2801	Approved
0.8786	High Similarity	NPD1607	Approved
0.8774	High Similarity	NPD6167	Clinical (unspecified phase)
0.8774	High Similarity	NPD6166	Phase 2
0.8774	High Similarity	NPD6168	Clinical (unspecified phase)
0.875	High Similarity	NPD7075	Discontinued
0.875	High Similarity	NPD4381	Clinical (unspecified phase)
0.8675	High Similarity	NPD7096	Clinical (unspecified phase)
0.8667	High Similarity	NPD7411	Suspended
0.8639	High Similarity	NPD7410	Clinical (unspecified phase)
0.8611	High Similarity	NPD970	Clinical (unspecified phase)
0.8562	High Similarity	NPD4868	Clinical (unspecified phase)
0.8562	High Similarity	NPD3882	Suspended
0.8553	High Similarity	NPD7074	Phase 3
0.8497	Intermediate Similarity	NPD3817	Phase 2
0.8491	Intermediate Similarity	NPD7054	Approved
0.8446	Intermediate Similarity	NPD6799	Approved
0.8438	Intermediate Similarity	NPD7472	Approved
0.8428	Intermediate Similarity	NPD3818	Discontinued
0.8425	Intermediate Similarity	NPD2800	Approved
0.8397	Intermediate Similarity	NPD5494	Approved
0.8385	Intermediate Similarity	NPD6797	Phase 2
0.8375	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD3750	Approved
0.8366	Intermediate Similarity	NPD6801	Discontinued
0.8345	Intermediate Similarity	NPD1551	Phase 2
0.8333	Intermediate Similarity	NPD7251	Discontinued
0.8302	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8282	Intermediate Similarity	NPD7808	Phase 3
0.8269	Intermediate Similarity	NPD3749	Approved
0.8267	Intermediate Similarity	NPD2534	Approved
0.8267	Intermediate Similarity	NPD2533	Approved
0.8267	Intermediate Similarity	NPD2532	Approved
0.8239	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8235	Intermediate Similarity	NPD6599	Discontinued
0.8221	Intermediate Similarity	NPD6559	Discontinued
0.8219	Intermediate Similarity	NPD6099	Approved
0.8219	Intermediate Similarity	NPD2935	Discontinued
0.8219	Intermediate Similarity	NPD6100	Approved
0.8205	Intermediate Similarity	NPD7768	Phase 2
0.8176	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8171	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8141	Intermediate Similarity	NPD5402	Approved
0.8116	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD6232	Discontinued
0.8054	Intermediate Similarity	NPD1243	Approved
0.8049	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD2344	Approved
0.8039	Intermediate Similarity	NPD5403	Approved
0.8039	Intermediate Similarity	NPD920	Approved
0.8037	Intermediate Similarity	NPD5844	Phase 1
0.8027	Intermediate Similarity	NPD3748	Approved
0.8027	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD5401	Approved
0.8025	Intermediate Similarity	NPD7473	Discontinued
0.8014	Intermediate Similarity	NPD6651	Approved
0.8	Intermediate Similarity	NPD943	Approved
0.8	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD1613	Approved
0.7986	Intermediate Similarity	NPD1610	Phase 2
0.7972	Intermediate Similarity	NPD4908	Phase 1
0.7962	Intermediate Similarity	NPD1465	Phase 2
0.7935	Intermediate Similarity	NPD3226	Approved
0.7919	Intermediate Similarity	NPD2346	Discontinued
0.7908	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7902	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7887	Intermediate Similarity	NPD1203	Approved
0.7881	Intermediate Similarity	NPD4628	Phase 3
0.7881	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD2313	Discontinued
0.7847	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7390	Discontinued
0.7831	Intermediate Similarity	NPD5953	Discontinued
0.7829	Intermediate Similarity	NPD2309	Approved
0.7826	Intermediate Similarity	NPD1548	Phase 1
0.7823	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7823	Intermediate Similarity	NPD230	Phase 1
0.7818	Intermediate Similarity	NPD7286	Phase 2
0.7792	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7785	Intermediate Similarity	NPD7033	Discontinued
0.7785	Intermediate Similarity	NPD2799	Discontinued
0.7778	Intermediate Similarity	NPD1247	Approved
0.7764	Intermediate Similarity	NPD919	Approved
0.773	Intermediate Similarity	NPD5711	Approved
0.773	Intermediate Similarity	NPD5710	Approved
0.7724	Intermediate Similarity	NPD6832	Phase 2
0.7701	Intermediate Similarity	NPD4363	Phase 3
0.7701	Intermediate Similarity	NPD4360	Phase 2
0.7683	Intermediate Similarity	NPD3926	Phase 2
0.7676	Intermediate Similarity	NPD9717	Approved
0.7676	Intermediate Similarity	NPD1608	Approved
0.7655	Intermediate Similarity	NPD2861	Phase 2
0.7651	Intermediate Similarity	NPD3751	Discontinued
0.7622	Intermediate Similarity	NPD4749	Approved
0.7619	Intermediate Similarity	NPD3268	Approved
0.761	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7606	Intermediate Similarity	NPD422	Phase 1
0.7586	Intermediate Similarity	NPD2798	Approved
0.7584	Intermediate Similarity	NPD447	Suspended
0.7582	Intermediate Similarity	NPD2654	Approved
0.758	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD6844	Discontinued
0.7551	Intermediate Similarity	NPD3027	Phase 3
0.7551	Intermediate Similarity	NPD4625	Phase 3
0.755	Intermediate Similarity	NPD4308	Phase 3
0.7517	Intermediate Similarity	NPD2797	Approved
0.7515	Intermediate Similarity	NPD3787	Discontinued
0.75	Intermediate Similarity	NPD411	Approved
0.75	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1201	Approved
0.7467	Intermediate Similarity	NPD1933	Approved
0.7467	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7467	Intermediate Similarity	NPD5124	Phase 1
0.7465	Intermediate Similarity	NPD17	Approved
0.7448	Intermediate Similarity	NPD3225	Approved
0.7447	Intermediate Similarity	NPD9545	Approved
0.7434	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD7229	Phase 3
0.7397	Intermediate Similarity	NPD3267	Approved
0.7397	Intermediate Similarity	NPD1470	Approved
0.7397	Intermediate Similarity	NPD3266	Approved
0.7389	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7384	Intermediate Similarity	NPD8313	Approved
0.7384	Intermediate Similarity	NPD8312	Approved
0.7383	Intermediate Similarity	NPD6798	Discontinued
0.7362	Intermediate Similarity	NPD4288	Approved
0.736	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.736	Intermediate Similarity	NPD4361	Phase 2
0.7349	Intermediate Similarity	NPD7199	Phase 2
0.7347	Intermediate Similarity	NPD1019	Discontinued
0.7346	Intermediate Similarity	NPD37	Approved
0.7338	Intermediate Similarity	NPD1241	Discontinued
0.7333	Intermediate Similarity	NPD6234	Discontinued
0.7318	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD4966	Approved
0.7317	Intermediate Similarity	NPD4967	Phase 2
0.7317	Intermediate Similarity	NPD4965	Approved
0.731	Intermediate Similarity	NPD3972	Approved
0.7305	Intermediate Similarity	NPD9493	Approved
0.7285	Intermediate Similarity	NPD4307	Phase 2
0.7273	Intermediate Similarity	NPD4287	Approved
0.7267	Intermediate Similarity	NPD1296	Phase 2
0.7267	Intermediate Similarity	NPD6104	Discontinued
0.7267	Intermediate Similarity	NPD3764	Approved
0.7262	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD2296	Approved
0.7251	Intermediate Similarity	NPD1729	Discontinued
0.7244	Intermediate Similarity	NPD1652	Phase 2
0.7243	Intermediate Similarity	NPD7584	Approved
0.7237	Intermediate Similarity	NPD6355	Discontinued
0.7226	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1471	Phase 3
0.7219	Intermediate Similarity	NPD2403	Approved
0.7219	Intermediate Similarity	NPD6233	Phase 2
0.7205	Intermediate Similarity	NPD1653	Approved
0.7198	Intermediate Similarity	NPD6778	Approved
0.7198	Intermediate Similarity	NPD6776	Approved
0.7198	Intermediate Similarity	NPD6777	Approved
0.7198	Intermediate Similarity	NPD6782	Approved
0.7198	Intermediate Similarity	NPD6780	Approved
0.7198	Intermediate Similarity	NPD6779	Approved
0.7198	Intermediate Similarity	NPD6781	Approved
0.7195	Intermediate Similarity	NPD5761	Phase 2
0.7195	Intermediate Similarity	NPD5760	Phase 2
0.7192	Intermediate Similarity	NPD1481	Phase 2
0.7188	Intermediate Similarity	NPD6273	Approved
0.7181	Intermediate Similarity	NPD9494	Approved
0.7179	Intermediate Similarity	NPD2424	Discontinued
0.7175	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7212	Phase 2
0.717	Intermediate Similarity	NPD7213	Phase 3
0.7169	Intermediate Similarity	NPD6971	Discontinued
0.7168	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7166	Intermediate Similarity	NPD8151	Discontinued
0.7161	Intermediate Similarity	NPD5405	Approved
0.7161	Intermediate Similarity	NPD5406	Approved
0.7161	Intermediate Similarity	NPD5404	Approved
0.7161	Intermediate Similarity	NPD5408	Approved

Structure

CID73028 OpenBabel06191715412D 22 24 0 0 1 0 0 0 0 0999 V2000 3.4641 -1.0000 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 -1.7321 -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 2.5981 1.5000 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 -0.8660 1.5000 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 -3.4641 0.0000 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 2.5981 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 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 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 21 1 0 0 0 0 2 8 2 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 8 1 6 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	70696494
ChEMBL	CHEMBL2037158
ZINC

Physicochemical Properties

Molecular Weight:	302.08
ALogP:	-1.8662
MLogP:	2.56
XLogP:	0.453
# Rotatable Bonds:	6
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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