NPASS Natural Product

Natural Product: NPC295650

Natural Product ID:	NPC295650
Common Name:	3-O-[(S)-2-Methylbutyroyl]Pinobanksin
IUPAC Name:	[(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] (2S)-2-methylbutanoate
Synonyms:
Molecular Formula:	C20H20O6
Standard InCHIKey:	ZDDSHWOLTYMTJG-SYURPWHHSA-N
Standard InCHI:	InChI=1S/C20H20O6/c1-3-11(2)20(24)26-19-17(23)16-14(22)9-13(21)10-15(16)25-18(19)12-7-5-4-6-8-12/h4-11,18-19,21-22H,3H2,1-2H3/t11-,18+,19-/m0/s1
Canonical SMILES:	CC[C@@H](C(=O)O[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccccc1)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
NPO32539	chinese propolis	Species	Rhytismataceae	Eukaryota				PMID[12027739]

Biological Activity

Activity Type	# Activity
EC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT453	Cell Line	HT-1080	Homo sapiens	EC50	=	143000	nM	17125236
NPT2	Others	Unspecified		EC50	=	185000	nM	19716307
NPT2	Others	Unspecified		EC50	=	78900	nM	DrugMatrix in vitro pharmacology data
NPT81	Cell Line	A549	Homo sapiens	EC50	=	160000	nM	11975483
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	116000	nM	22401866

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 NPC295650 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	248
0.1-0.2	1028
0.2-0.3	2169
0.3-0.4	4936
0.4-0.5	7625
0.5-0.6	3448
0.6-0.7	3631
0.7-0.8	4233
0.8-0.85	1926
0.85-0.9	1343
0.9-0.95	301
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9861	High Similarity	NPC477941
0.9452	High Similarity	NPC3779
0.9452	High Similarity	NPC472918
0.9452	High Similarity	NPC122828
0.9452	High Similarity	NPC211466
0.9452	High Similarity	NPC476182
0.9452	High Similarity	NPC40086
0.9452	High Similarity	NPC44721
0.9452	High Similarity	NPC176869
0.9396	High Similarity	NPC217149
0.9396	High Similarity	NPC216035
0.9379	High Similarity	NPC470216
0.9346	High Similarity	NPC112418
0.9342	High Similarity	NPC104677
0.9333	High Similarity	NPC236756
0.9333	High Similarity	NPC311579
0.9329	High Similarity	NPC262038
0.9329	High Similarity	NPC262039
0.9329	High Similarity	NPC319910
0.9329	High Similarity	NPC254412
0.9329	High Similarity	NPC278476
0.9315	High Similarity	NPC49130
0.9315	High Similarity	NPC4152
0.9315	High Similarity	NPC279417
0.9315	High Similarity	NPC142731
0.9315	High Similarity	NPC326506
0.9315	High Similarity	NPC306607
0.9315	High Similarity	NPC62290
0.9315	High Similarity	NPC208176
0.9306	High Similarity	NPC76445
0.9306	High Similarity	NPC284550
0.9306	High Similarity	NPC6407
0.9306	High Similarity	NPC129853
0.9306	High Similarity	NPC110228
0.9306	High Similarity	NPC188243
0.9286	High Similarity	NPC471745
0.9281	High Similarity	NPC471744
0.9276	High Similarity	NPC108456
0.9272	High Similarity	NPC473241
0.9267	High Similarity	NPC171651
0.9267	High Similarity	NPC243171
0.9267	High Similarity	NPC138288
0.9267	High Similarity	NPC35567
0.9262	High Similarity	NPC105136
0.9252	High Similarity	NPC229190
0.9252	High Similarity	NPC153758
0.9252	High Similarity	NPC148011
0.9252	High Similarity	NPC1940
0.9247	High Similarity	NPC223812
0.9247	High Similarity	NPC85162
0.9247	High Similarity	NPC77794
0.9247	High Similarity	NPC107177
0.9247	High Similarity	NPC81697
0.9247	High Similarity	NPC278249
0.9247	High Similarity	NPC125894
0.9241	High Similarity	NPC90582
0.9241	High Similarity	NPC262094
0.9236	High Similarity	NPC274784
0.9236	High Similarity	NPC20709
0.9236	High Similarity	NPC140890
0.9236	High Similarity	NPC310135
0.9236	High Similarity	NPC329203
0.9236	High Similarity	NPC150648
0.9236	High Similarity	NPC225153
0.9236	High Similarity	NPC265871
0.9236	High Similarity	NPC222342
0.9221	High Similarity	NPC259957
0.9221	High Similarity	NPC159579
0.9221	High Similarity	NPC48093
0.9221	High Similarity	NPC129217
0.9221	High Similarity	NPC85707
0.9221	High Similarity	NPC224530
0.9221	High Similarity	NPC216496
0.9211	High Similarity	NPC215917
0.9211	High Similarity	NPC471500
0.9211	High Similarity	NPC127406
0.9211	High Similarity	NPC10754
0.9211	High Similarity	NPC20530
0.9205	High Similarity	NPC293286
0.92	High Similarity	NPC471229
0.9195	High Similarity	NPC277032
0.9195	High Similarity	NPC19238
0.9195	High Similarity	NPC104236
0.9195	High Similarity	NPC164205
0.9195	High Similarity	NPC470461
0.9184	High Similarity	NPC235217
0.9184	High Similarity	NPC473015
0.9184	High Similarity	NPC131568
0.9184	High Similarity	NPC473014
0.9184	High Similarity	NPC311144
0.9184	High Similarity	NPC131579
0.9184	High Similarity	NPC473013
0.9178	High Similarity	NPC37496
0.9178	High Similarity	NPC107572
0.9178	High Similarity	NPC78
0.9178	High Similarity	NPC166482
0.9178	High Similarity	NPC40833
0.9178	High Similarity	NPC76338
0.9178	High Similarity	NPC306829
0.9178	High Similarity	NPC76372
0.9178	High Similarity	NPC166934
0.9178	High Similarity	NPC148757
0.9178	High Similarity	NPC125855
0.9178	High Similarity	NPC167624
0.9178	High Similarity	NPC324436
0.9178	High Similarity	NPC1089
0.9178	High Similarity	NPC194432
0.9178	High Similarity	NPC220998
0.9178	High Similarity	NPC32739
0.9178	High Similarity	NPC328164
0.9178	High Similarity	NPC265040
0.9178	High Similarity	NPC227579
0.9178	High Similarity	NPC228504
0.9178	High Similarity	NPC177354
0.9178	High Similarity	NPC223500
0.9178	High Similarity	NPC10937
0.9178	High Similarity	NPC296917
0.9178	High Similarity	NPC64915
0.9178	High Similarity	NPC66515
0.9178	High Similarity	NPC324134
0.9178	High Similarity	NPC182852
0.9178	High Similarity	NPC161506
0.9172	High Similarity	NPC59951
0.9172	High Similarity	NPC103342
0.9172	High Similarity	NPC184536
0.9172	High Similarity	NPC103904
0.9172	High Similarity	NPC230285
0.9172	High Similarity	NPC146679
0.9167	High Similarity	NPC118813
0.9161	High Similarity	NPC27942
0.9156	High Similarity	NPC153342
0.915	High Similarity	NPC6985
0.915	High Similarity	NPC471515
0.915	High Similarity	NPC471479
0.915	High Similarity	NPC43638
0.9145	High Similarity	NPC217706
0.9145	High Similarity	NPC304745
0.9145	High Similarity	NPC111341
0.9145	High Similarity	NPC207809
0.9145	High Similarity	NPC304207
0.9145	High Similarity	NPC48579
0.9145	High Similarity	NPC259710
0.9139	High Similarity	NPC210597
0.9133	High Similarity	NPC267117
0.9133	High Similarity	NPC474735
0.9133	High Similarity	NPC180351
0.9128	High Similarity	NPC218569
0.9128	High Similarity	NPC470460
0.9122	High Similarity	NPC178343
0.9122	High Similarity	NPC306488
0.9122	High Similarity	NPC285630
0.9122	High Similarity	NPC299011
0.9122	High Similarity	NPC470458
0.9122	High Similarity	NPC127059
0.9122	High Similarity	NPC472629
0.9122	High Similarity	NPC5820
0.9116	High Similarity	NPC185276
0.9116	High Similarity	NPC91560
0.9116	High Similarity	NPC316816
0.9116	High Similarity	NPC150408
0.9116	High Similarity	NPC75049
0.9116	High Similarity	NPC113770
0.9116	High Similarity	NPC149026
0.9116	High Similarity	NPC158874
0.9116	High Similarity	NPC143896
0.9116	High Similarity	NPC39329
0.9116	High Similarity	NPC214166
0.9116	High Similarity	NPC169591
0.9116	High Similarity	NPC68104
0.9116	High Similarity	NPC221432
0.9116	High Similarity	NPC175504
0.9116	High Similarity	NPC310130
0.9116	High Similarity	NPC257097
0.9116	High Similarity	NPC478086
0.9116	High Similarity	NPC164980
0.911	High Similarity	NPC136840
0.911	High Similarity	NPC312391
0.911	High Similarity	NPC17170
0.911	High Similarity	NPC258630
0.911	High Similarity	NPC248372
0.911	High Similarity	NPC110038
0.911	High Similarity	NPC166689
0.911	High Similarity	NPC96408
0.911	High Similarity	NPC324386
0.911	High Similarity	NPC213322
0.911	High Similarity	NPC4743
0.911	High Similarity	NPC279650
0.911	High Similarity	NPC156190
0.9103	High Similarity	NPC121703
0.9103	High Similarity	NPC143799
0.9103	High Similarity	NPC261234
0.9103	High Similarity	NPC241838
0.9103	High Similarity	NPC152042
0.9097	High Similarity	NPC287246
0.9097	High Similarity	NPC13768
0.9097	High Similarity	NPC295261
0.9097	High Similarity	NPC296490
0.9097	High Similarity	NPC79943
0.9097	High Similarity	NPC32441
0.9097	High Similarity	NPC107586

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC295650 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	270
0.1-0.2	801
0.2-0.3	1480
0.3-0.4	2404
0.4-0.5	2112
0.5-0.6	1289
0.6-0.7	542
0.7-0.8	201
0.8-0.85	32
0.85-0.9	21
0.9-0.95	9
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9404	High Similarity	NPD7075	Discontinued
0.9333	High Similarity	NPD7096	Clinical (unspecified phase)
0.9247	High Similarity	NPD6799	Approved
0.9139	High Similarity	NPD6801	Discontinued
0.9097	High Similarity	NPD1552	Clinical (unspecified phase)
0.9097	High Similarity	NPD1550	Clinical (unspecified phase)
0.9054	High Similarity	NPD4378	Clinical (unspecified phase)
0.9034	High Similarity	NPD1549	Phase 2
0.9007	High Similarity	NPD6599	Discontinued
0.8896	High Similarity	NPD3817	Phase 2
0.8889	High Similarity	NPD1934	Approved
0.8831	High Similarity	NPD2393	Clinical (unspecified phase)
0.8824	High Similarity	NPD7411	Suspended
0.8808	High Similarity	NPD5403	Approved
0.8782	High Similarity	NPD4381	Clinical (unspecified phase)
0.8758	High Similarity	NPD7804	Clinical (unspecified phase)
0.8758	High Similarity	NPD4380	Phase 2
0.8688	High Similarity	NPD6168	Clinical (unspecified phase)
0.8688	High Similarity	NPD6167	Clinical (unspecified phase)
0.8688	High Similarity	NPD6166	Phase 2
0.8675	High Similarity	NPD5401	Approved
0.8654	High Similarity	NPD8443	Clinical (unspecified phase)
0.8639	High Similarity	NPD2796	Approved
0.8599	High Similarity	NPD3882	Suspended
0.859	High Similarity	NPD7819	Suspended
0.8571	High Similarity	NPD1510	Phase 2
0.8552	High Similarity	NPD1240	Approved
0.8545	High Similarity	NPD4338	Clinical (unspecified phase)
0.8537	High Similarity	NPD6797	Phase 2
0.8535	High Similarity	NPD5402	Approved
0.8497	Intermediate Similarity	NPD1512	Approved
0.8485	Intermediate Similarity	NPD7251	Discontinued
0.8481	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8471	Intermediate Similarity	NPD2801	Approved
0.8435	Intermediate Similarity	NPD1607	Approved
0.8434	Intermediate Similarity	NPD7808	Phase 3
0.8431	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8414	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8366	Intermediate Similarity	NPD1511	Approved
0.8364	Intermediate Similarity	NPD7074	Phase 3
0.8344	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7054	Approved
0.8289	Intermediate Similarity	NPD3750	Approved
0.8278	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8267	Intermediate Similarity	NPD1551	Phase 2
0.8253	Intermediate Similarity	NPD7472	Approved
0.825	Intermediate Similarity	NPD7768	Phase 2
0.8242	Intermediate Similarity	NPD3818	Discontinued
0.821	Intermediate Similarity	NPD5494	Approved
0.8204	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8199	Intermediate Similarity	NPD3749	Approved
0.8182	Intermediate Similarity	NPD7473	Discontinued
0.817	Intermediate Similarity	NPD4628	Phase 3
0.8163	Intermediate Similarity	NPD6798	Discontinued
0.816	Intermediate Similarity	NPD6959	Discontinued
0.8155	Intermediate Similarity	NPD6559	Discontinued
0.811	Intermediate Similarity	NPD6232	Discontinued
0.8084	Intermediate Similarity	NPD5844	Phase 1
0.8037	Intermediate Similarity	NPD919	Approved
0.8026	Intermediate Similarity	NPD2935	Discontinued
0.8	Intermediate Similarity	NPD6355	Discontinued
0.7987	Intermediate Similarity	NPD6233	Phase 2
0.7976	Intermediate Similarity	NPD7286	Phase 2
0.7975	Intermediate Similarity	NPD920	Approved
0.7966	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD2534	Approved
0.7962	Intermediate Similarity	NPD2533	Approved
0.7962	Intermediate Similarity	NPD2532	Approved
0.7961	Intermediate Similarity	NPD3748	Approved
0.7961	Intermediate Similarity	NPD7033	Discontinued
0.7961	Intermediate Similarity	NPD2799	Discontinued
0.7945	Intermediate Similarity	NPD1203	Approved
0.7935	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD3268	Approved
0.7905	Intermediate Similarity	NPD6832	Phase 2
0.7888	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7882	Intermediate Similarity	NPD5953	Discontinued
0.7871	Intermediate Similarity	NPD2800	Approved
0.7871	Intermediate Similarity	NPD1243	Approved
0.7848	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7834	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD6651	Approved
0.7823	Intermediate Similarity	NPD2797	Approved
0.78	Intermediate Similarity	NPD2313	Discontinued
0.7798	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD1465	Phase 2
0.7785	Intermediate Similarity	NPD4908	Phase 1
0.7771	Intermediate Similarity	NPD3887	Approved
0.7763	Intermediate Similarity	NPD1933	Approved
0.7763	Intermediate Similarity	NPD5124	Phase 1
0.7763	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD9717	Approved
0.7738	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7736	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD1247	Approved
0.7707	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7706	Intermediate Similarity	NPD3751	Discontinued
0.7688	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7682	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7679	Intermediate Similarity	NPD3787	Discontinued
0.7677	Intermediate Similarity	NPD6100	Approved
0.7677	Intermediate Similarity	NPD6099	Approved
0.7671	Intermediate Similarity	NPD1610	Phase 2
0.7671	Intermediate Similarity	NPD422	Phase 1
0.7658	Intermediate Similarity	NPD2354	Approved
0.7654	Intermediate Similarity	NPD3226	Approved
0.7643	Intermediate Similarity	NPD1652	Phase 2
0.764	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD3926	Phase 2
0.7632	Intermediate Similarity	NPD4062	Phase 3
0.7628	Intermediate Similarity	NPD2346	Discontinued
0.7628	Intermediate Similarity	NPD2344	Approved
0.7614	Intermediate Similarity	NPD8434	Phase 2
0.7584	Intermediate Similarity	NPD3266	Approved
0.7584	Intermediate Similarity	NPD3267	Approved
0.7582	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD4060	Phase 1
0.7582	Intermediate Similarity	NPD1613	Approved
0.7556	Intermediate Similarity	NPD4360	Phase 2
0.7556	Intermediate Similarity	NPD4363	Phase 3
0.7547	Intermediate Similarity	NPD6190	Approved
0.7546	Intermediate Similarity	NPD7458	Discontinued
0.7543	Intermediate Similarity	NPD8313	Approved
0.7543	Intermediate Similarity	NPD8312	Approved
0.7533	Intermediate Similarity	NPD2798	Approved
0.7532	Intermediate Similarity	NPD447	Suspended
0.7532	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD230	Phase 1
0.7517	Intermediate Similarity	NPD3225	Approved
0.7517	Intermediate Similarity	NPD1548	Phase 1
0.7517	Intermediate Similarity	NPD9545	Approved
0.7516	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD2353	Approved
0.7515	Intermediate Similarity	NPD7199	Phase 2
0.75	Intermediate Similarity	NPD1608	Approved
0.75	Intermediate Similarity	NPD4308	Phase 3
0.7485	Intermediate Similarity	NPD2403	Approved
0.7471	Intermediate Similarity	NPD5710	Approved
0.7471	Intermediate Similarity	NPD5711	Approved
0.7469	Intermediate Similarity	NPD5049	Phase 3
0.7468	Intermediate Similarity	NPD943	Approved
0.7458	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7453	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7438	Intermediate Similarity	NPD2309	Approved
0.7434	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD4340	Discontinued
0.7419	Intermediate Similarity	NPD7435	Discontinued
0.7417	Intermediate Similarity	NPD1019	Discontinued
0.7416	Intermediate Similarity	NPD8150	Discontinued
0.741	Intermediate Similarity	NPD37	Approved
0.7396	Intermediate Similarity	NPD6234	Discontinued
0.7381	Intermediate Similarity	NPD4966	Approved
0.7381	Intermediate Similarity	NPD4965	Approved
0.7381	Intermediate Similarity	NPD4967	Phase 2
0.7379	Intermediate Similarity	NPD9493	Approved
0.7368	Intermediate Similarity	NPD7229	Phase 3
0.7368	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD8455	Phase 2
0.7338	Intermediate Similarity	NPD1296	Phase 2
0.7325	Intermediate Similarity	NPD7097	Phase 1
0.7321	Intermediate Similarity	NPD4288	Approved
0.7312	Intermediate Similarity	NPD2654	Approved
0.7302	Intermediate Similarity	NPD7584	Approved
0.7297	Intermediate Similarity	NPD17	Approved
0.7296	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1653	Approved
0.7273	Intermediate Similarity	NPD3027	Phase 3
0.7273	Intermediate Similarity	NPD7095	Approved
0.7267	Intermediate Similarity	NPD1481	Phase 2
0.7258	Intermediate Similarity	NPD6780	Approved
0.7258	Intermediate Similarity	NPD6781	Approved
0.7258	Intermediate Similarity	NPD6777	Approved
0.7258	Intermediate Similarity	NPD6779	Approved
0.7258	Intermediate Similarity	NPD6776	Approved
0.7258	Intermediate Similarity	NPD6778	Approved
0.7258	Intermediate Similarity	NPD6782	Approved
0.7255	Intermediate Similarity	NPD2861	Phase 2
0.725	Intermediate Similarity	NPD5958	Discontinued
0.725	Intermediate Similarity	NPD4534	Discontinued
0.725	Intermediate Similarity	NPD2897	Discontinued
0.7246	Intermediate Similarity	NPD5890	Approved
0.7246	Intermediate Similarity	NPD5889	Approved
0.7244	Intermediate Similarity	NPD4307	Phase 2
0.7239	Intermediate Similarity	NPD7390	Discontinued
0.7238	Intermediate Similarity	NPD4287	Approved
0.7238	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD4361	Phase 2
0.7226	Intermediate Similarity	NPD411	Approved
0.7226	Intermediate Similarity	NPD3764	Approved
0.7219	Intermediate Similarity	NPD5353	Approved
0.72	Intermediate Similarity	NPD7228	Approved
0.72	Intermediate Similarity	NPD1535	Discovery
0.7195	Intermediate Similarity	NPD4661	Approved

Structure

NPC295650 OpenBabel07101718222D 26 28 0 0 1 0 0 0 0 0999 V2000 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 -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 -3.4641 -0.0000 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 -2.5981 -0.5000 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 -2.5981 -3.5000 0.0000 C 0 0 1 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 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 0.8660 -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 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 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 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 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 -0.8660 -3.5000 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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 2 1 1 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 12 1 1 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 6 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	636686
ChEMBL	CHEMBL464454
ZINC

Physicochemical Properties

Molecular Weight:	356.13
ALogP:	-1.579
MLogP:	3
XLogP:	3.584
# Rotatable Bonds:	9
Polar Surface Area:	93.06
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	26

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