NPASS Natural Product

Natural Product: NPC5155

Natural Product ID:	NPC5155
Common Name:	Daleformis
IUPAC Name:
Synonyms:	Daleformis
Molecular Formula:	C20H18O5
Standard InCHIKey:	YTPKRSILLIAZAA-BHIYHBOVSA-N
Standard InCHI:	InChI=1S/C20H18O5/c1-20(2)8-7-12-14(25-20)6-5-13-17(12)24-19(22)16-11-4-3-10(21)9-15(11)23-18(13)16/h3-9,16,18-19,21-22H,1-2H3/t16-,18-,19-/m1/s1
Canonical SMILES:	O[C@@H]1Oc2c([C@@H]3[C@H]1c1ccc(cc1O3)O)ccc1c2C=CC(O1)(C)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
NPO29153	Dalea filiciformis	Species	Fabaceae	Eukaryota	roots			PMID[9157193]

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	=	9000	nM	15969497

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 NPC5155 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	260
0.1-0.2	1090
0.2-0.3	2173
0.3-0.4	5436
0.4-0.5	7746
0.5-0.6	3182
0.6-0.7	5010
0.7-0.8	5126
0.8-0.85	661
0.85-0.9	150
0.9-0.95	49
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9549	High Similarity	NPC296915
0.9549	High Similarity	NPC223008
0.9549	High Similarity	NPC225696
0.9549	High Similarity	NPC198154
0.9549	High Similarity	NPC97834
0.9549	High Similarity	NPC115335
0.9398	High Similarity	NPC13005
0.9323	High Similarity	NPC207892
0.9323	High Similarity	NPC68205
0.9323	High Similarity	NPC150011
0.9323	High Similarity	NPC164574
0.9323	High Similarity	NPC118114
0.9323	High Similarity	NPC300875
0.9323	High Similarity	NPC196765
0.9323	High Similarity	NPC211413
0.9323	High Similarity	NPC244888
0.9323	High Similarity	NPC280653
0.9323	High Similarity	NPC118683
0.9323	High Similarity	NPC12875
0.9323	High Similarity	NPC228369
0.9323	High Similarity	NPC236014
0.9323	High Similarity	NPC129784
0.9323	High Similarity	NPC476166
0.9323	High Similarity	NPC164804
0.9323	High Similarity	NPC206224
0.9323	High Similarity	NPC129106
0.9323	High Similarity	NPC17343
0.9323	High Similarity	NPC268917
0.9323	High Similarity	NPC293203
0.927	High Similarity	NPC475836
0.9265	High Similarity	NPC262585
0.9265	High Similarity	NPC20829
0.9265	High Similarity	NPC18189
0.9248	High Similarity	NPC27187
0.9248	High Similarity	NPC470225
0.9209	High Similarity	NPC472353
0.9185	High Similarity	NPC77196
0.9185	High Similarity	NPC85435
0.9179	High Similarity	NPC271945
0.9179	High Similarity	NPC181497
0.9137	High Similarity	NPC108674
0.9118	High Similarity	NPC117048
0.9118	High Similarity	NPC124085
0.9098	High Similarity	NPC38664
0.9098	High Similarity	NPC274717
0.9098	High Similarity	NPC39064
0.9098	High Similarity	NPC47283
0.9098	High Similarity	NPC53986
0.9058	High Similarity	NPC474687
0.9044	High Similarity	NPC92805
0.9044	High Similarity	NPC215037
0.9037	High Similarity	NPC162801
0.903	High Similarity	NPC93962
0.903	High Similarity	NPC134360
0.9023	High Similarity	NPC149796
0.8986	High Similarity	NPC3049
0.8947	High Similarity	NPC283049
0.8947	High Similarity	NPC276212
0.8947	High Similarity	NPC50315
0.8947	High Similarity	NPC230479
0.8947	High Similarity	NPC471215
0.8947	High Similarity	NPC26879
0.8947	High Similarity	NPC262573
0.8936	High Similarity	NPC5253
0.8936	High Similarity	NPC128337
0.8936	High Similarity	NPC139976
0.8936	High Similarity	NPC84207
0.8936	High Similarity	NPC230718
0.8936	High Similarity	NPC49542
0.8921	High Similarity	NPC87777
0.8921	High Similarity	NPC262328
0.8897	High Similarity	NPC103799
0.8881	High Similarity	NPC469557
0.8872	High Similarity	NPC81641
0.8872	High Similarity	NPC103420
0.8872	High Similarity	NPC188022
0.8872	High Similarity	NPC17809
0.8872	High Similarity	NPC285040
0.8872	High Similarity	NPC102540
0.8851	High Similarity	NPC159922
0.8844	High Similarity	NPC59692
0.8841	High Similarity	NPC473107
0.8836	High Similarity	NPC472709
0.8836	High Similarity	NPC472710
0.8828	High Similarity	NPC270751
0.8811	High Similarity	NPC225445
0.8797	High Similarity	NPC106914
0.8797	High Similarity	NPC256015
0.8797	High Similarity	NPC134195
0.8797	High Similarity	NPC197351
0.8797	High Similarity	NPC246648
0.8797	High Similarity	NPC294156
0.8797	High Similarity	NPC86502
0.8777	High Similarity	NPC79957
0.8777	High Similarity	NPC125579
0.8759	High Similarity	NPC21776
0.8759	High Similarity	NPC16269
0.875	High Similarity	NPC106126
0.875	High Similarity	NPC180953
0.875	High Similarity	NPC108994
0.8741	High Similarity	NPC116922
0.8732	High Similarity	NPC210192
0.8722	High Similarity	NPC76465
0.8722	High Similarity	NPC38761
0.8716	High Similarity	NPC476452
0.8714	High Similarity	NPC471522
0.8699	High Similarity	NPC71726
0.8699	High Similarity	NPC169510
0.869	High Similarity	NPC107120
0.869	High Similarity	NPC248053
0.869	High Similarity	NPC155564
0.869	High Similarity	NPC74320
0.869	High Similarity	NPC102280
0.8686	High Similarity	NPC474491
0.8681	High Similarity	NPC177597
0.8676	High Similarity	NPC222572
0.8676	High Similarity	NPC87224
0.8671	High Similarity	NPC204347
0.8671	High Similarity	NPC2613
0.8671	High Similarity	NPC59841
0.8671	High Similarity	NPC475891
0.8652	High Similarity	NPC134260
0.8652	High Similarity	NPC477938
0.8652	High Similarity	NPC470307
0.8652	High Similarity	NPC470308
0.8649	High Similarity	NPC259707
0.8647	High Similarity	NPC150026
0.8647	High Similarity	NPC36016
0.8647	High Similarity	NPC100099
0.8643	High Similarity	NPC137580
0.8633	High Similarity	NPC24913
0.8633	High Similarity	NPC177712
0.863	High Similarity	NPC296377
0.863	High Similarity	NPC224674
0.863	High Similarity	NPC114505
0.863	High Similarity	NPC213074
0.863	High Similarity	NPC101376
0.863	High Similarity	NPC15956
0.863	High Similarity	NPC193473
0.863	High Similarity	NPC31325
0.863	High Similarity	NPC275284
0.863	High Similarity	NPC39657
0.8621	High Similarity	NPC476301
0.8621	High Similarity	NPC226722
0.8621	High Similarity	NPC43508
0.8611	High Similarity	NPC81638
0.8601	High Similarity	NPC100482
0.8601	High Similarity	NPC87725
0.8601	High Similarity	NPC277331
0.8601	High Similarity	NPC263261
0.8601	High Similarity	NPC471414
0.8592	High Similarity	NPC35501
0.8592	High Similarity	NPC47040
0.8592	High Similarity	NPC37428
0.8592	High Similarity	NPC144512
0.8592	High Similarity	NPC137262
0.8592	High Similarity	NPC292487
0.8592	High Similarity	NPC278600
0.8591	High Similarity	NPC302610
0.8591	High Similarity	NPC233467
0.8582	High Similarity	NPC141717
0.8581	High Similarity	NPC98624
0.8571	High Similarity	NPC476617
0.8571	High Similarity	NPC54972
0.8571	High Similarity	NPC476615
0.8571	High Similarity	NPC131950
0.8571	High Similarity	NPC476616
0.8571	High Similarity	NPC193364
0.8562	High Similarity	NPC190714
0.8562	High Similarity	NPC125755
0.8562	High Similarity	NPC99515
0.8552	High Similarity	NPC45257
0.8552	High Similarity	NPC469313
0.8552	High Similarity	NPC168579
0.8552	High Similarity	NPC138227
0.8552	High Similarity	NPC471667
0.8552	High Similarity	NPC76176
0.8552	High Similarity	NPC93323
0.8552	High Similarity	NPC12641
0.8552	High Similarity	NPC79429
0.8552	High Similarity	NPC280092
0.8552	High Similarity	NPC217635
0.8552	High Similarity	NPC475492
0.8542	High Similarity	NPC253878
0.8531	High Similarity	NPC174787
0.8531	High Similarity	NPC27495
0.8531	High Similarity	NPC182509
0.8531	High Similarity	NPC309124
0.8531	High Similarity	NPC213607
0.8531	High Similarity	NPC184797
0.8519	High Similarity	NPC159132
0.8514	High Similarity	NPC286235
0.8514	High Similarity	NPC51328
0.8514	High Similarity	NPC240521
0.8514	High Similarity	NPC55158
0.8511	High Similarity	NPC473413
0.8511	High Similarity	NPC15109
0.8511	High Similarity	NPC11727
0.8511	High Similarity	NPC238243
0.8503	High Similarity	NPC15538

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC5155 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	830
0.2-0.3	1412
0.3-0.4	2640
0.4-0.5	2064
0.5-0.6	1164
0.6-0.7	636
0.7-0.8	146
0.8-0.85	10
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8963	High Similarity	NPD4907	Clinical (unspecified phase)
0.8815	High Similarity	NPD4908	Phase 1
0.8571	High Similarity	NPD1610	Phase 2
0.8369	Intermediate Similarity	NPD5124	Phase 1
0.8369	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.8271	Intermediate Similarity	NPD1548	Phase 1
0.8214	Intermediate Similarity	NPD4625	Phase 3
0.8201	Intermediate Similarity	NPD2861	Phase 2
0.8169	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8169	Intermediate Similarity	NPD1613	Approved
0.8156	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.8043	Intermediate Similarity	NPD4749	Approved
0.8029	Intermediate Similarity	NPD1091	Approved
0.7962	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7933	Intermediate Similarity	NPD5058	Phase 3
0.7887	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7853	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD6674	Discontinued
0.7832	Intermediate Similarity	NPD3027	Phase 3
0.7817	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD7212	Phase 2
0.7763	Intermediate Similarity	NPD7213	Phase 3
0.7733	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD7447	Phase 1
0.7711	Intermediate Similarity	NPD6559	Discontinued
0.7707	Intermediate Similarity	NPD37	Approved
0.7692	Intermediate Similarity	NPD4380	Phase 2
0.7683	Intermediate Similarity	NPD7228	Approved
0.7682	Intermediate Similarity	NPD7466	Approved
0.7677	Intermediate Similarity	NPD1653	Approved
0.7673	Intermediate Similarity	NPD4966	Approved
0.7673	Intermediate Similarity	NPD4967	Phase 2
0.7673	Intermediate Similarity	NPD4965	Approved
0.7658	Intermediate Similarity	NPD8455	Phase 2
0.7655	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD422	Phase 1
0.7643	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7584	Intermediate Similarity	NPD7033	Discontinued
0.7584	Intermediate Similarity	NPD5588	Approved
0.7578	Intermediate Similarity	NPD6234	Discontinued
0.7576	Intermediate Similarity	NPD3818	Discontinued
0.7566	Intermediate Similarity	NPD3750	Approved
0.7551	Intermediate Similarity	NPD4060	Phase 1
0.7547	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD7054	Approved
0.7517	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD7097	Phase 1
0.7517	Intermediate Similarity	NPD4538	Approved
0.7517	Intermediate Similarity	NPD4536	Approved
0.75	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1652	Phase 2
0.7485	Intermediate Similarity	NPD7199	Phase 2
0.7485	Intermediate Similarity	NPD7074	Phase 3
0.7485	Intermediate Similarity	NPD7472	Approved
0.7484	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6005	Phase 3
0.7483	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD6002	Phase 3
0.7483	Intermediate Similarity	NPD6004	Phase 3
0.7483	Intermediate Similarity	NPD8651	Approved
0.7453	Intermediate Similarity	NPD7768	Phase 2
0.7451	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD6797	Phase 2
0.7434	Intermediate Similarity	NPD1549	Phase 2
0.7421	Intermediate Similarity	NPD7411	Suspended
0.7417	Intermediate Similarity	NPD6099	Approved
0.7417	Intermediate Similarity	NPD6100	Approved
0.7413	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7407	Intermediate Similarity	NPD7075	Discontinued
0.7396	Intermediate Similarity	NPD7251	Discontinued
0.7391	Intermediate Similarity	NPD6671	Approved
0.7376	Intermediate Similarity	NPD5125	Phase 3
0.7376	Intermediate Similarity	NPD5126	Approved
0.7361	Intermediate Similarity	NPD6696	Suspended
0.7353	Intermediate Similarity	NPD7808	Phase 3
0.7351	Intermediate Similarity	NPD4108	Discontinued
0.7351	Intermediate Similarity	NPD5960	Phase 3
0.7338	Intermediate Similarity	NPD3892	Phase 2
0.7333	Intermediate Similarity	NPD7229	Phase 3
0.7329	Intermediate Similarity	NPD7819	Suspended
0.7329	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7321	Intermediate Similarity	NPD5844	Phase 1
0.732	Intermediate Similarity	NPD2424	Discontinued
0.7317	Intermediate Similarity	NPD5494	Approved
0.731	Intermediate Similarity	NPD2797	Approved
0.7303	Intermediate Similarity	NPD2796	Approved
0.7294	Intermediate Similarity	NPD7240	Approved
0.7289	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7285	Intermediate Similarity	NPD4978	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6959	Discontinued
0.7267	Intermediate Similarity	NPD6355	Discontinued
0.7267	Intermediate Similarity	NPD6801	Discontinued
0.7267	Intermediate Similarity	NPD1934	Approved
0.7255	Intermediate Similarity	NPD7266	Discontinued
0.7251	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6667	Approved
0.7244	Intermediate Similarity	NPD6666	Approved
0.7239	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD1510	Phase 2
0.7237	Intermediate Similarity	NPD3748	Approved
0.72	Intermediate Similarity	NPD4140	Approved
0.72	Intermediate Similarity	NPD2238	Phase 2
0.7195	Intermediate Similarity	NPD3749	Approved
0.7181	Intermediate Similarity	NPD3268	Approved
0.7172	Intermediate Similarity	NPD3685	Discontinued
0.7171	Intermediate Similarity	NPD7119	Phase 2
0.7161	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD3705	Approved
0.7152	Intermediate Similarity	NPD5735	Approved
0.7151	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5762	Approved
0.7143	Intermediate Similarity	NPD6166	Phase 2
0.7143	Intermediate Similarity	NPD7157	Approved
0.7143	Intermediate Similarity	NPD5763	Approved
0.7132	Intermediate Similarity	NPD2684	Approved
0.7126	Intermediate Similarity	NPD3787	Discontinued
0.7123	Intermediate Similarity	NPD3225	Approved
0.7113	Intermediate Similarity	NPD7741	Discontinued
0.7111	Intermediate Similarity	NPD968	Approved
0.7091	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7041	Phase 2
0.7081	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD8158	Clinical (unspecified phase)
0.7068	Intermediate Similarity	NPD846	Approved
0.7068	Intermediate Similarity	NPD940	Approved
0.7067	Intermediate Similarity	NPD6798	Discontinued
0.7063	Intermediate Similarity	NPD5403	Approved
0.7059	Intermediate Similarity	NPD290	Approved
0.7055	Intermediate Similarity	NPD6582	Phase 2
0.7055	Intermediate Similarity	NPD5327	Phase 3
0.7055	Intermediate Similarity	NPD6583	Phase 3
0.7052	Intermediate Similarity	NPD7549	Discontinued
0.7051	Intermediate Similarity	NPD2800	Approved
0.705	Intermediate Similarity	NPD1138	Approved
0.705	Intermediate Similarity	NPD7843	Approved
0.705	Intermediate Similarity	NPD5535	Approved
0.7044	Intermediate Similarity	NPD2532	Approved
0.7044	Intermediate Similarity	NPD2534	Approved
0.7044	Intermediate Similarity	NPD2533	Approved
0.7027	Intermediate Similarity	NPD3691	Phase 2
0.7027	Intermediate Similarity	NPD3690	Phase 2
0.7027	Intermediate Similarity	NPD6584	Phase 3
0.7021	Intermediate Similarity	NPD6387	Discontinued
0.7012	Intermediate Similarity	NPD2801	Approved
0.7011	Intermediate Similarity	NPD8313	Approved
0.7011	Intermediate Similarity	NPD8312	Approved
0.7006	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4628	Phase 3
0.7006	Intermediate Similarity	NPD4535	Phase 3
0.6994	Remote Similarity	NPD6072	Discontinued
0.6993	Remote Similarity	NPD4097	Suspended
0.6993	Remote Similarity	NPD6353	Approved
0.6987	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD7037	Approved
0.6981	Remote Similarity	NPD1511	Approved
0.698	Remote Similarity	NPD3018	Phase 2
0.6978	Remote Similarity	NPD1139	Approved
0.6978	Remote Similarity	NPD1137	Approved
0.6974	Remote Similarity	NPD1240	Approved
0.6972	Remote Similarity	NPD7340	Approved
0.697	Remote Similarity	NPD5402	Approved
0.6968	Remote Similarity	NPD1551	Phase 2
0.6968	Remote Similarity	NPD2935	Discontinued
0.6959	Remote Similarity	NPD3751	Discontinued
0.6957	Remote Similarity	NPD4750	Phase 3
0.6957	Remote Similarity	NPD920	Approved
0.6948	Remote Similarity	NPD2200	Suspended
0.6944	Remote Similarity	NPD4360	Phase 2
0.6944	Remote Similarity	NPD1357	Approved
0.6944	Remote Similarity	NPD4363	Phase 3
0.6937	Remote Similarity	NPD5401	Approved
0.6932	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD3882	Suspended
0.6927	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7030	Discontinued
0.6917	Remote Similarity	NPD3020	Approved
0.6909	Remote Similarity	NPD5929	Approved
0.6908	Remote Similarity	NPD6233	Phase 2
0.6903	Remote Similarity	NPD3846	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD2799	Discontinued
0.6899	Remote Similarity	NPD6331	Phase 2
0.6898	Remote Similarity	NPD7584	Approved
0.6897	Remote Similarity	NPD7685	Pre-registration
0.6897	Remote Similarity	NPD6516	Phase 2
0.6897	Remote Similarity	NPD5846	Approved
0.6897	Remote Similarity	NPD4626	Approved
0.6894	Remote Similarity	NPD1512	Approved
0.6887	Remote Similarity	NPD7095	Approved
0.6885	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD2157	Approved

Structure

NPC5155 OpenBabel07101718252D 25 29 0 0 1 0 0 0 0 0999 V2000 -1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 4.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8219 4.2226 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 0.0000 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 3.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.3090 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 2.5981 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 5.0029 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 2 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 3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 2 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 7.3987 3.6226 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 4.4152 1.6910 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 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 17 2 0 0 0 0 14 25 1 0 0 0 0 15 23 1 0 0 0 0 16 11 1 6 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 18 13 1 6 0 0 0 18 23 1 0 0 0 0 19 22 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10020011
ChEMBL	CHEMBL517795
ZINC

Physicochemical Properties

Molecular Weight:	338.12
ALogP:	-0.5453
MLogP:	3.11
XLogP:	2.66
# Rotatable Bonds:	4
Polar Surface Area:	68.15
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	25

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