NPASS Natural Product

Natural Product: NPC472889

Natural Product ID:	NPC472889
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H20O9
Standard InCHIKey:	QPTACLRMSGFDEE-DMDWLKPBSA-N
Standard InCHI:	InChI=1S/C21H20O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-6,8,16,22-24H,7,9H2,1-2H3,(H,25,26)/b4-3+/t16-,21+/m1/s1
Canonical SMILES:	OC(=O)/C=C/C1=CC2=C(CO1)C(=O)[C@@]([C@@H](C2)O)(C)OC(=O)c1c(C)cc(cc1O)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
NPO33336	Penicillium sp. HN29-3B1	Species	Aspergillaceae	Eukaryota				PMID[26230970]
NPO33444	penicillium pinophilum	Species	Aspergillaceae	Eukaryota				PMID[26291474]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	IC50	=	81700	nM	26210507

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 NPC472889 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	263
0.1-0.2	1021
0.2-0.3	2138
0.3-0.4	4333
0.4-0.5	7020
0.5-0.6	4766
0.6-0.7	4065
0.7-0.8	5034
0.8-0.85	2056
0.85-0.9	161
0.9-0.95	15
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
0.9799	High Similarity	NPC137301
0.9733	High Similarity	NPC208173
0.9733	High Similarity	NPC478230
0.9733	High Similarity	NPC69043
0.9733	High Similarity	NPC170189
0.9733	High Similarity	NPC472890
0.9733	High Similarity	NPC478221
0.9732	High Similarity	NPC115249
0.9732	High Similarity	NPC478224
0.9605	High Similarity	NPC246466
0.9605	High Similarity	NPC478225
0.9603	High Similarity	NPC317585
0.96	High Similarity	NPC184284
0.96	High Similarity	NPC76041
0.9597	High Similarity	NPC472891
0.9536	High Similarity	NPC478231
0.9533	High Similarity	NPC91809
0.9467	High Similarity	NPC164762
0.9419	High Similarity	NPC317544
0.94	High Similarity	NPC84142
0.9367	High Similarity	NPC283041
0.9351	High Similarity	NPC478226
0.9304	High Similarity	NPC20237
0.9241	High Similarity	NPC191930
0.9177	High Similarity	NPC249181
0.9156	High Similarity	NPC471695
0.9085	High Similarity	NPC56204
0.9079	High Similarity	NPC215711
0.9079	High Similarity	NPC73411
0.9068	High Similarity	NPC328321
0.9038	High Similarity	NPC472050
0.9013	High Similarity	NPC210320
0.8993	High Similarity	NPC244923
0.8993	High Similarity	NPC158634
0.8987	High Similarity	NPC472055
0.8974	High Similarity	NPC99381
0.8931	High Similarity	NPC117985
0.8926	High Similarity	NPC158472
0.8924	High Similarity	NPC470339
0.891	High Similarity	NPC155686
0.8903	High Similarity	NPC215921
0.8903	High Similarity	NPC70016
0.8896	High Similarity	NPC270160
0.8896	High Similarity	NPC237440
0.8882	High Similarity	NPC472049
0.8859	High Similarity	NPC247409
0.8859	High Similarity	NPC52358
0.8859	High Similarity	NPC32360
0.8859	High Similarity	NPC268052
0.8846	High Similarity	NPC470340
0.8834	High Similarity	NPC473095
0.8834	High Similarity	NPC473096
0.8824	High Similarity	NPC473023
0.8816	High Similarity	NPC210425
0.8816	High Similarity	NPC86373
0.8816	High Similarity	NPC103910
0.8816	High Similarity	NPC280404
0.8816	High Similarity	NPC277426
0.8808	High Similarity	NPC82913
0.8797	High Similarity	NPC478027
0.8792	High Similarity	NPC33144
0.8792	High Similarity	NPC478200
0.8782	High Similarity	NPC205918
0.8782	High Similarity	NPC46882
0.8782	High Similarity	NPC132990
0.8782	High Similarity	NPC240768
0.8782	High Similarity	NPC200773
0.8774	High Similarity	NPC4423
0.8774	High Similarity	NPC77325
0.8774	High Similarity	NPC280753
0.8774	High Similarity	NPC44378
0.8773	High Similarity	NPC473094
0.8766	High Similarity	NPC472036
0.8758	High Similarity	NPC257558
0.8758	High Similarity	NPC83272
0.875	High Similarity	NPC478202
0.8742	High Similarity	NPC478201
0.8742	High Similarity	NPC472035
0.8726	High Similarity	NPC256141
0.8718	High Similarity	NPC469619
0.8718	High Similarity	NPC469670
0.871	High Similarity	NPC94781
0.8693	High Similarity	NPC210966
0.8693	High Similarity	NPC478203
0.8693	High Similarity	NPC42540
0.8693	High Similarity	NPC151607
0.8693	High Similarity	NPC126882
0.8688	High Similarity	NPC477410
0.8684	High Similarity	NPC474385
0.8675	High Similarity	NPC156872
0.8671	High Similarity	NPC312482
0.8667	High Similarity	NPC212693
0.8667	High Similarity	NPC191835
0.8667	High Similarity	NPC94248
0.8654	High Similarity	NPC120171
0.8645	High Similarity	NPC166583
0.8645	High Similarity	NPC53362
0.8645	High Similarity	NPC81835
0.8636	High Similarity	NPC472034
0.8634	High Similarity	NPC243701
0.8627	High Similarity	NPC471731
0.8627	High Similarity	NPC159721
0.8627	High Similarity	NPC51106
0.8623	High Similarity	NPC294149
0.8618	High Similarity	NPC472604
0.8618	High Similarity	NPC472603
0.8618	High Similarity	NPC478217
0.8618	High Similarity	NPC53649
0.8618	High Similarity	NPC313123
0.8618	High Similarity	NPC472605
0.8616	High Similarity	NPC471456
0.8616	High Similarity	NPC68727
0.8616	High Similarity	NPC473241
0.8616	High Similarity	NPC237560
0.8614	High Similarity	NPC473113
0.8614	High Similarity	NPC472620
0.8609	High Similarity	NPC92655
0.8608	High Similarity	NPC470337
0.8608	High Similarity	NPC470338
0.8608	High Similarity	NPC167903
0.8608	High Similarity	NPC180944
0.8608	High Similarity	NPC268992
0.8608	High Similarity	NPC113608
0.8608	High Similarity	NPC51824
0.8606	High Similarity	NPC472619
0.86	High Similarity	NPC70380
0.8599	High Similarity	NPC179178
0.8599	High Similarity	NPC180351
0.859	High Similarity	NPC240622
0.859	High Similarity	NPC471642
0.859	High Similarity	NPC471641
0.859	High Similarity	NPC240253
0.8581	High Similarity	NPC472033
0.8581	High Similarity	NPC202112
0.8581	High Similarity	NPC51513
0.858	High Similarity	NPC112418
0.8571	High Similarity	NPC475201
0.8563	High Similarity	NPC154986
0.8562	High Similarity	NPC471787
0.8562	High Similarity	NPC471733
0.8562	High Similarity	NPC322112
0.8554	High Similarity	NPC315306
0.8554	High Similarity	NPC313717
0.8553	High Similarity	NPC192189
0.8553	High Similarity	NPC125487
0.8553	High Similarity	NPC472601
0.8553	High Similarity	NPC64664
0.8553	High Similarity	NPC472600
0.8553	High Similarity	NPC281703
0.8543	High Similarity	NPC177307
0.8543	High Similarity	NPC197666
0.8543	High Similarity	NPC472602
0.8543	High Similarity	NPC126739
0.8543	High Similarity	NPC9121
0.8537	High Similarity	NPC211592
0.8537	High Similarity	NPC470735
0.8537	High Similarity	NPC329647
0.8537	High Similarity	NPC294722
0.8535	High Similarity	NPC89442
0.8535	High Similarity	NPC476684
0.8533	High Similarity	NPC235115
0.8529	High Similarity	NPC208069
0.8528	High Similarity	NPC471745
0.8526	High Similarity	NPC52106
0.8526	High Similarity	NPC51070
0.8526	High Similarity	NPC259632
0.8526	High Similarity	NPC222298
0.8523	High Similarity	NPC175943
0.8521	High Similarity	NPC477683
0.8521	High Similarity	NPC477682
0.8519	High Similarity	NPC471744
0.8516	High Similarity	NPC474630
0.8509	High Similarity	NPC473395
0.8509	High Similarity	NPC257309
0.8509	High Similarity	NPC29552
0.8509	High Similarity	NPC263483
0.8506	High Similarity	NPC472006
0.8506	High Similarity	NPC21873
0.8506	High Similarity	NPC354984
0.8506	High Similarity	NPC469542
0.85	High Similarity	NPC111341
0.85	High Similarity	NPC82592
0.85	High Similarity	NPC217706
0.85	High Similarity	NPC314257
0.85	High Similarity	NPC56786
0.85	High Similarity	NPC304745
0.85	High Similarity	NPC207809
0.85	High Similarity	NPC259710
0.85	High Similarity	NPC304207
0.85	High Similarity	NPC48579
0.85	High Similarity	NPC16082
0.85	High Similarity	NPC80534
0.85	High Similarity	NPC470681
0.8497	Intermediate Similarity	NPC130485
0.8497	Intermediate Similarity	NPC1704
0.8497	Intermediate Similarity	NPC475730
0.8497	Intermediate Similarity	NPC67650
0.8491	Intermediate Similarity	NPC243171
0.8491	Intermediate Similarity	NPC171651
0.8491	Intermediate Similarity	NPC35567

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	286
0.1-0.2	820
0.2-0.3	1672
0.3-0.4	2562
0.4-0.5	2005
0.5-0.6	1210
0.6-0.7	416
0.7-0.8	156
0.8-0.85	31
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8625	High Similarity	NPD7075	Discontinued
0.8608	High Similarity	NPD6801	Discontinued
0.85	High Similarity	NPD3817	Phase 2
0.8481	Intermediate Similarity	NPD4380	Phase 2
0.8438	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD5402	Approved
0.8366	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD6799	Approved
0.8323	Intermediate Similarity	NPD7819	Suspended
0.8291	Intermediate Similarity	NPD5403	Approved
0.825	Intermediate Similarity	NPD6599	Discontinued
0.8229	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8193	Intermediate Similarity	NPD6232	Discontinued
0.8187	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD6797	Phase 2
0.8171	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8166	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD5401	Approved
0.8165	Intermediate Similarity	NPD2533	Approved
0.8165	Intermediate Similarity	NPD2532	Approved
0.8165	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8165	Intermediate Similarity	NPD2534	Approved
0.8155	Intermediate Similarity	NPD7473	Discontinued
0.8129	Intermediate Similarity	NPD7251	Discontinued
0.811	Intermediate Similarity	NPD3882	Suspended
0.8103	Intermediate Similarity	NPD8150	Discontinued
0.8098	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8095	Intermediate Similarity	NPD6166	Phase 2
0.8095	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8081	Intermediate Similarity	NPD7808	Phase 3
0.8037	Intermediate Similarity	NPD1934	Approved
0.8	Intermediate Similarity	NPD1512	Approved
0.8	Intermediate Similarity	NPD3818	Discontinued
0.7988	Intermediate Similarity	NPD2801	Approved
0.7975	Intermediate Similarity	NPD6190	Approved
0.7953	Intermediate Similarity	NPD7054	Approved
0.7953	Intermediate Similarity	NPD5844	Phase 1
0.7935	Intermediate Similarity	NPD1510	Phase 2
0.7919	Intermediate Similarity	NPD6559	Discontinued
0.7917	Intermediate Similarity	NPD6959	Discontinued
0.7911	Intermediate Similarity	NPD3750	Approved
0.7907	Intermediate Similarity	NPD7472	Approved
0.7892	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD1511	Approved
0.7866	Intermediate Similarity	NPD7411	Suspended
0.7857	Intermediate Similarity	NPD230	Phase 1
0.7826	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7821	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7803	Intermediate Similarity	NPD7074	Phase 3
0.7799	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7791	Intermediate Similarity	NPD3751	Discontinued
0.7785	Intermediate Similarity	NPD1549	Phase 2
0.7784	Intermediate Similarity	NPD7435	Discontinued
0.7771	Intermediate Similarity	NPD2796	Approved
0.7759	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7707	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7697	Intermediate Similarity	NPD8434	Phase 2
0.7692	Intermediate Similarity	NPD919	Approved
0.7692	Intermediate Similarity	NPD1607	Approved
0.7688	Intermediate Similarity	NPD4628	Phase 3
0.7677	Intermediate Similarity	NPD1240	Approved
0.7674	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD2935	Discontinued
0.7654	Intermediate Similarity	NPD7390	Discontinued
0.7647	Intermediate Similarity	NPD8320	Phase 1
0.7647	Intermediate Similarity	NPD8319	Approved
0.7637	Intermediate Similarity	NPD6534	Approved
0.7637	Intermediate Similarity	NPD6535	Approved
0.7636	Intermediate Similarity	NPD3226	Approved
0.7633	Intermediate Similarity	NPD3749	Approved
0.7622	Intermediate Similarity	NPD6779	Approved
0.7622	Intermediate Similarity	NPD6780	Approved
0.7622	Intermediate Similarity	NPD6776	Approved
0.7622	Intermediate Similarity	NPD6782	Approved
0.7622	Intermediate Similarity	NPD6781	Approved
0.7622	Intermediate Similarity	NPD6777	Approved
0.7622	Intermediate Similarity	NPD6778	Approved
0.7611	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD3748	Approved
0.7578	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD7768	Phase 2
0.756	Intermediate Similarity	NPD1465	Phase 2
0.7558	Intermediate Similarity	NPD5710	Approved
0.7558	Intermediate Similarity	NPD3787	Discontinued
0.7558	Intermediate Similarity	NPD5711	Approved
0.7554	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7547	Intermediate Similarity	NPD1551	Phase 2
0.7544	Intermediate Similarity	NPD5494	Approved
0.7542	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7539	Intermediate Similarity	NPD7874	Approved
0.7539	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7528	Intermediate Similarity	NPD8313	Approved
0.7528	Intermediate Similarity	NPD8312	Approved
0.7514	Intermediate Similarity	NPD7699	Phase 2
0.7514	Intermediate Similarity	NPD7700	Phase 2
0.75	Intermediate Similarity	NPD37	Approved
0.7485	Intermediate Similarity	NPD6234	Discontinued
0.7471	Intermediate Similarity	NPD4965	Approved
0.7471	Intermediate Similarity	NPD4967	Phase 2
0.7471	Intermediate Similarity	NPD4966	Approved
0.7452	Intermediate Similarity	NPD943	Approved
0.7438	Intermediate Similarity	NPD5406	Approved
0.7438	Intermediate Similarity	NPD5405	Approved
0.7438	Intermediate Similarity	NPD5408	Approved
0.7438	Intermediate Similarity	NPD5404	Approved
0.7414	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.741	Intermediate Similarity	NPD920	Approved
0.7407	Intermediate Similarity	NPD7697	Approved
0.7407	Intermediate Similarity	NPD7696	Phase 3
0.7407	Intermediate Similarity	NPD2800	Approved
0.7407	Intermediate Similarity	NPD7698	Approved
0.7407	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7399	Intermediate Similarity	NPD1247	Approved
0.7396	Intermediate Similarity	NPD8151	Discontinued
0.7391	Intermediate Similarity	NPD2346	Discontinued
0.7383	Intermediate Similarity	NPD9545	Approved
0.7368	Intermediate Similarity	NPD7871	Phase 2
0.7368	Intermediate Similarity	NPD7870	Phase 2
0.7358	Intermediate Similarity	NPD6651	Approved
0.7344	Intermediate Similarity	NPD7701	Phase 2
0.7325	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD3764	Approved
0.7305	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD1243	Approved
0.7299	Intermediate Similarity	NPD7199	Phase 2
0.7289	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7288	Intermediate Similarity	NPD7228	Approved
0.7273	Intermediate Similarity	NPD7236	Approved
0.7273	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3300	Phase 2
0.7263	Intermediate Similarity	NPD5953	Discontinued
0.7262	Intermediate Similarity	NPD1653	Approved
0.7248	Intermediate Similarity	NPD9493	Approved
0.7233	Intermediate Similarity	NPD4060	Phase 1
0.7231	Intermediate Similarity	NPD7801	Approved
0.7226	Intermediate Similarity	NPD1470	Approved
0.7222	Intermediate Similarity	NPD7685	Pre-registration
0.7222	Intermediate Similarity	NPD8368	Discontinued
0.7222	Intermediate Similarity	NPD6099	Approved
0.7222	Intermediate Similarity	NPD6100	Approved
0.7219	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD3926	Phase 2
0.7191	Intermediate Similarity	NPD7799	Discontinued
0.719	Intermediate Similarity	NPD1201	Approved
0.7188	Intermediate Similarity	NPD447	Suspended
0.7184	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7175	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7173	Intermediate Similarity	NPD6823	Phase 2
0.7164	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD7239	Suspended
0.716	Intermediate Similarity	NPD2799	Discontinued
0.716	Intermediate Similarity	NPD7033	Discontinued
0.7152	Intermediate Similarity	NPD8166	Discontinued
0.7151	Intermediate Similarity	NPD7286	Phase 2
0.7143	Intermediate Similarity	NPD7783	Phase 2
0.7143	Intermediate Similarity	NPD9269	Phase 2
0.7143	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7118	Intermediate Similarity	NPD7458	Discontinued
0.7112	Intermediate Similarity	NPD6213	Phase 3
0.7112	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7112	Intermediate Similarity	NPD6212	Phase 3
0.7107	Intermediate Similarity	NPD6798	Discontinued
0.7107	Intermediate Similarity	NPD2313	Discontinued
0.7104	Intermediate Similarity	NPD8407	Phase 2
0.7091	Intermediate Similarity	NPD1652	Phase 2
0.7089	Intermediate Similarity	NPD6832	Phase 2
0.7088	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD6355	Discontinued
0.7081	Intermediate Similarity	NPD5124	Phase 1
0.7073	Intermediate Similarity	NPD5763	Approved
0.7073	Intermediate Similarity	NPD5762	Approved
0.7073	Intermediate Similarity	NPD7266	Discontinued
0.7063	Intermediate Similarity	NPD6233	Phase 2
0.7062	Intermediate Similarity	NPD7211	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD6273	Approved
0.7033	Intermediate Similarity	NPD6764	Approved
0.7033	Intermediate Similarity	NPD6765	Approved
0.7032	Intermediate Similarity	NPD9717	Approved
0.7026	Intermediate Similarity	NPD7584	Approved
0.702	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7011	Intermediate Similarity	NPD4288	Approved
0.7006	Intermediate Similarity	NPD1203	Approved
0.7	Intermediate Similarity	NPD411	Approved
0.6993	Remote Similarity	NPD9268	Approved
0.6983	Remote Similarity	NPD2403	Approved
0.6979	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD422	Phase 1
0.6966	Remote Similarity	NPD7229	Phase 3
0.6962	Remote Similarity	NPD2798	Approved
0.6952	Remote Similarity	NPD8435	Approved
0.6952	Remote Similarity	NPD8361	Approved
0.6952	Remote Similarity	NPD8360	Approved

Structure

NPC472889 OpenBabel07101718192D 30 32 0 0 1 0 0 0 0 0999 V2000 -2.1907 1.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 -0.9914 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 1.0353 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 -4.3120 -0.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -3.3461 -0.8966 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 4.3301 4.5000 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 -1.6730 -0.4483 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 -5.5367 0.5870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -1.8625 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 5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 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 -1.4142 -1.4142 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 -0.9659 0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 12 22 1 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 21 1 1 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 20 28 2 0 0 0 0 20 30 1 0 0 0 0 21 2 1 1 0 0 0 21 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3593564
ZINC

Physicochemical Properties

Molecular Weight:	416.11
ALogP:	-0.8508
MLogP:	2.78
XLogP:	0.811
# Rotatable Bonds:	11
Polar Surface Area:	150.59
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	30

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