NPASS Natural Product

Natural Product: NPC18646

Natural Product ID:	NPC18646
Common Name:	Geranyl Gallate
IUPAC Name:	[(2E)-3,7-dimethylocta-2,6-dienyl] 3,4,5-trihydroxybenzoate
Synonyms:
Molecular Formula:	C17H22O5
Standard InCHIKey:	MSJJHLNDRMIKET-KPKJPENVSA-N
Standard InCHI:	InChI=1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+
Canonical SMILES:	C/C(=CCOC(=O)c1cc(O)c(c(c1)O)O)/CCC=C(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
NPO10994	Sargentodoxa cuneata	Species	Lardizabalaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
IC50	1
MIC	1
Others	2

Activity Type	# Activity
Individual Protein	1
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MFC	=	50	ug/ml	11212107
NPT326	Individual Protein	Squalene monooxygenase	Rattus norvegicus	IC50	=	12500	nM	11086721
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MFC	=	50	ug/ml	12083872
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	50	ug/ml	12083872

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 NPC18646 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	212
0.1-0.2	967
0.2-0.3	2464
0.3-0.4	5340
0.4-0.5	7497
0.5-0.6	3056
0.6-0.7	4363
0.7-0.8	6072
0.8-0.85	756
0.85-0.9	131
0.9-0.95	26
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
0.9922	High Similarity	NPC156892
0.9844	High Similarity	NPC1321
0.9844	High Similarity	NPC304929
0.9844	High Similarity	NPC156124
0.9688	High Similarity	NPC264145
0.9403	High Similarity	NPC75763
0.9403	High Similarity	NPC225036
0.9403	High Similarity	NPC12218
0.9403	High Similarity	NPC105525
0.938	High Similarity	NPC226855
0.9328	High Similarity	NPC239943
0.927	High Similarity	NPC190587
0.927	High Similarity	NPC121573
0.927	High Similarity	NPC22176
0.927	High Similarity	NPC226738
0.9254	High Similarity	NPC125417
0.9254	High Similarity	NPC110899
0.9254	High Similarity	NPC112068
0.9254	High Similarity	NPC25305
0.9254	High Similarity	NPC95679
0.9225	High Similarity	NPC158654
0.913	High Similarity	NPC114242
0.913	High Similarity	NPC229036
0.913	High Similarity	NPC50221
0.9065	High Similarity	NPC108455
0.903	High Similarity	NPC155098
0.9014	High Similarity	NPC306343
0.9007	High Similarity	NPC43123
0.9007	High Similarity	NPC142528
0.9007	High Similarity	NPC248257
0.9007	High Similarity	NPC120621
0.8984	High Similarity	NPC225710
0.8978	High Similarity	NPC471819
0.8955	High Similarity	NPC288743
0.8955	High Similarity	NPC239855
0.8944	High Similarity	NPC75945
0.8944	High Similarity	NPC42464
0.8944	High Similarity	NPC92117
0.8939	High Similarity	NPC94810
0.8897	High Similarity	NPC475111
0.8889	High Similarity	NPC221249
0.8889	High Similarity	NPC248150
0.8889	High Similarity	NPC75695
0.8824	High Similarity	NPC208760
0.8824	High Similarity	NPC274613
0.8819	High Similarity	NPC140151
0.8819	High Similarity	NPC252979
0.8815	High Similarity	NPC159418
0.8815	High Similarity	NPC283823
0.8811	High Similarity	NPC107636
0.8768	High Similarity	NPC207516
0.875	High Similarity	NPC473091
0.875	High Similarity	NPC237330
0.8741	High Similarity	NPC111888
0.8731	High Similarity	NPC299010
0.8723	High Similarity	NPC469615
0.8723	High Similarity	NPC134975
0.8707	High Similarity	NPC156624
0.8707	High Similarity	NPC145425
0.8707	High Similarity	NPC172920
0.8705	High Similarity	NPC476819
0.8705	High Similarity	NPC205751
0.8705	High Similarity	NPC476820
0.8705	High Similarity	NPC4796
0.8705	High Similarity	NPC303683
0.8705	High Similarity	NPC474875
0.8705	High Similarity	NPC295492
0.8705	High Similarity	NPC26241
0.8705	High Similarity	NPC274891
0.8699	High Similarity	NPC3746
0.8699	High Similarity	NPC205037
0.8699	High Similarity	NPC44260
0.8699	High Similarity	NPC16024
0.8699	High Similarity	NPC310661
0.8699	High Similarity	NPC61152
0.8699	High Similarity	NPC105827
0.8676	High Similarity	NPC289572
0.8676	High Similarity	NPC200422
0.8676	High Similarity	NPC157478
0.8676	High Similarity	NPC295406
0.8671	High Similarity	NPC268366
0.8662	High Similarity	NPC469683
0.8643	High Similarity	NPC326065
0.8643	High Similarity	NPC158472
0.8639	High Similarity	NPC281703
0.8639	High Similarity	NPC125487
0.8633	High Similarity	NPC37250
0.8633	High Similarity	NPC278068
0.8633	High Similarity	NPC302857
0.8633	High Similarity	NPC152942
0.8633	High Similarity	NPC219428
0.8633	High Similarity	NPC142703
0.8623	High Similarity	NPC156307
0.8613	High Similarity	NPC106406
0.8611	High Similarity	NPC472969
0.8601	High Similarity	NPC262282
0.8601	High Similarity	NPC83272
0.8601	High Similarity	NPC473867
0.8593	High Similarity	NPC285776
0.8591	High Similarity	NPC1913
0.8591	High Similarity	NPC104275
0.8591	High Similarity	NPC4747
0.8591	High Similarity	NPC472860
0.8581	High Similarity	NPC82592
0.8581	High Similarity	NPC16082
0.8581	High Similarity	NPC79998
0.8581	High Similarity	NPC203757
0.8562	High Similarity	NPC96501
0.8561	High Similarity	NPC145134
0.8561	High Similarity	NPC70380
0.8552	High Similarity	NPC98809
0.8552	High Similarity	NPC476394
0.8551	High Similarity	NPC176102
0.8551	High Similarity	NPC71108
0.8551	High Similarity	NPC267539
0.8551	High Similarity	NPC29317
0.8551	High Similarity	NPC204257
0.8551	High Similarity	NPC254832
0.8551	High Similarity	NPC229638
0.8542	High Similarity	NPC229264
0.8542	High Similarity	NPC165389
0.854	High Similarity	NPC153783
0.8533	High Similarity	NPC160780
0.8533	High Similarity	NPC87317
0.8533	High Similarity	NPC289811
0.8531	High Similarity	NPC207732
0.8531	High Similarity	NPC105213
0.8529	High Similarity	NPC318799
0.8527	High Similarity	NPC156654
0.8523	High Similarity	NPC300845
0.8523	High Similarity	NPC104983
0.8523	High Similarity	NPC239019
0.8523	High Similarity	NPC247629
0.8523	High Similarity	NPC318432
0.8523	High Similarity	NPC250436
0.8523	High Similarity	NPC150227
0.8523	High Similarity	NPC134925
0.8523	High Similarity	NPC291948
0.8523	High Similarity	NPC88803
0.8521	High Similarity	NPC277315
0.8521	High Similarity	NPC312256
0.8521	High Similarity	NPC43158
0.8521	High Similarity	NPC192831
0.8521	High Similarity	NPC299154
0.8521	High Similarity	NPC472016
0.8521	High Similarity	NPC258469
0.8514	High Similarity	NPC197188
0.8514	High Similarity	NPC281477
0.8514	High Similarity	NPC43872
0.8514	High Similarity	NPC116850
0.8514	High Similarity	NPC291510
0.8514	High Similarity	NPC238672
0.8514	High Similarity	NPC144801
0.8507	High Similarity	NPC214620
0.8503	High Similarity	NPC93498
0.8503	High Similarity	NPC163883
0.85	High Similarity	NPC33144
0.85	High Similarity	NPC191835
0.85	High Similarity	NPC112135
0.85	High Similarity	NPC212693
0.85	High Similarity	NPC94248
0.85	High Similarity	NPC478200
0.8483	Intermediate Similarity	NPC476463
0.8483	Intermediate Similarity	NPC81835
0.8478	Intermediate Similarity	NPC204582
0.8477	Intermediate Similarity	NPC119125
0.8477	Intermediate Similarity	NPC24627
0.8477	Intermediate Similarity	NPC166277
0.8477	Intermediate Similarity	NPC203020
0.8477	Intermediate Similarity	NPC53889
0.8477	Intermediate Similarity	NPC239966
0.8472	Intermediate Similarity	NPC98356
0.8467	Intermediate Similarity	NPC77679
0.8467	Intermediate Similarity	NPC289322
0.8467	Intermediate Similarity	NPC156818
0.8467	Intermediate Similarity	NPC160512
0.8467	Intermediate Similarity	NPC84935
0.8467	Intermediate Similarity	NPC172419
0.8467	Intermediate Similarity	NPC68324
0.8467	Intermediate Similarity	NPC49173
0.8467	Intermediate Similarity	NPC190020
0.8467	Intermediate Similarity	NPC114179
0.8467	Intermediate Similarity	NPC238419
0.8467	Intermediate Similarity	NPC38779
0.8462	Intermediate Similarity	NPC471417
0.8462	Intermediate Similarity	NPC473090
0.8456	Intermediate Similarity	NPC199926
0.8451	Intermediate Similarity	NPC471027
0.8451	Intermediate Similarity	NPC472035
0.8451	Intermediate Similarity	NPC478201
0.8451	Intermediate Similarity	NPC206095
0.8451	Intermediate Similarity	NPC224389
0.8451	Intermediate Similarity	NPC477335
0.8451	Intermediate Similarity	NPC35702
0.8451	Intermediate Similarity	NPC110419
0.8451	Intermediate Similarity	NPC13818
0.8451	Intermediate Similarity	NPC297517
0.845	Intermediate Similarity	NPC94298
0.845	Intermediate Similarity	NPC27633
0.8446	Intermediate Similarity	NPC289968

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC18646 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	791
0.2-0.3	1752
0.3-0.4	2592
0.4-0.5	2015
0.5-0.6	1179
0.6-0.7	481
0.7-0.8	118
0.8-0.85	10
0.85-0.9	3
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9844	High Similarity	NPD230	Phase 1
0.8984	High Similarity	NPD9269	Phase 2
0.8672	High Similarity	NPD9268	Approved
0.8523	High Similarity	NPD4868	Clinical (unspecified phase)
0.845	Intermediate Similarity	NPD9545	Approved
0.8392	Intermediate Similarity	NPD6190	Approved
0.8158	Intermediate Similarity	NPD3882	Suspended
0.8146	Intermediate Similarity	NPD2801	Approved
0.8146	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.8102	Intermediate Similarity	NPD9494	Approved
0.8079	Intermediate Similarity	NPD1934	Approved
0.8071	Intermediate Similarity	NPD943	Approved
0.8056	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1511	Approved
0.7974	Intermediate Similarity	NPD3817	Phase 2
0.7973	Intermediate Similarity	NPD2534	Approved
0.7973	Intermediate Similarity	NPD2533	Approved
0.7973	Intermediate Similarity	NPD2532	Approved
0.7972	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7919	Intermediate Similarity	NPD1512	Approved
0.7908	Intermediate Similarity	NPD1465	Phase 2
0.7888	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD5353	Approved
0.7812	Intermediate Similarity	NPD3818	Discontinued
0.7785	Intermediate Similarity	NPD6799	Approved
0.7785	Intermediate Similarity	NPD6232	Discontinued
0.7762	Intermediate Similarity	NPD447	Suspended
0.7748	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7703	Intermediate Similarity	NPD4628	Phase 3
0.7688	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD6166	Phase 2
0.7688	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7654	Intermediate Similarity	NPD5844	Phase 1
0.7654	Intermediate Similarity	NPD7054	Approved
0.7643	Intermediate Similarity	NPD7075	Discontinued
0.764	Intermediate Similarity	NPD7473	Discontinued
0.7619	Intermediate Similarity	NPD7266	Discontinued
0.7612	Intermediate Similarity	NPD9493	Approved
0.7607	Intermediate Similarity	NPD7074	Phase 3
0.7607	Intermediate Similarity	NPD7472	Approved
0.7606	Intermediate Similarity	NPD3027	Phase 3
0.7603	Intermediate Similarity	NPD1510	Phase 2
0.7597	Intermediate Similarity	NPD4380	Phase 2
0.7597	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD6234	Discontinued
0.7584	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7569	Intermediate Similarity	NPD1240	Approved
0.7564	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD7819	Suspended
0.7561	Intermediate Similarity	NPD6797	Phase 2
0.7552	Intermediate Similarity	NPD3764	Approved
0.7551	Intermediate Similarity	NPD1551	Phase 2
0.7551	Intermediate Similarity	NPD2935	Discontinued
0.755	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD3455	Phase 2
0.7516	Intermediate Similarity	NPD5242	Approved
0.7515	Intermediate Similarity	NPD7251	Discontinued
0.7515	Intermediate Similarity	NPD7685	Pre-registration
0.75	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6599	Discontinued
0.7468	Intermediate Similarity	NPD1653	Approved
0.7467	Intermediate Similarity	NPD8166	Discontinued
0.7467	Intermediate Similarity	NPD3750	Approved
0.7466	Intermediate Similarity	NPD1607	Approved
0.745	Intermediate Similarity	NPD1549	Phase 2
0.7436	Intermediate Similarity	NPD7411	Suspended
0.7436	Intermediate Similarity	NPD6385	Approved
0.7436	Intermediate Similarity	NPD6386	Approved
0.7429	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD5402	Approved
0.74	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD6801	Discontinued
0.7389	Intermediate Similarity	NPD37	Approved
0.7383	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD7808	Phase 3
0.7358	Intermediate Similarity	NPD4965	Approved
0.7358	Intermediate Similarity	NPD4966	Approved
0.7358	Intermediate Similarity	NPD4967	Phase 2
0.7351	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD5494	Approved
0.7315	Intermediate Similarity	NPD2796	Approved
0.7273	Intermediate Similarity	NPD7228	Approved
0.7267	Intermediate Similarity	NPD919	Approved
0.725	Intermediate Similarity	NPD7768	Phase 2
0.7248	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7239	Intermediate Similarity	NPD5710	Approved
0.7239	Intermediate Similarity	NPD5711	Approved
0.7235	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD9717	Approved
0.7222	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1613	Approved
0.7211	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD825	Approved
0.7211	Intermediate Similarity	NPD826	Approved
0.7179	Intermediate Similarity	NPD920	Approved
0.7179	Intermediate Similarity	NPD5403	Approved
0.7178	Intermediate Similarity	NPD7199	Phase 2
0.7172	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2800	Approved
0.7163	Intermediate Similarity	NPD422	Phase 1
0.7161	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7133	Intermediate Similarity	NPD3748	Approved
0.7113	Intermediate Similarity	NPD1608	Approved
0.7101	Intermediate Similarity	NPD6559	Discontinued
0.7099	Intermediate Similarity	NPD3749	Approved
0.7097	Intermediate Similarity	NPD4357	Discontinued
0.7091	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD1203	Approved
0.7081	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD411	Approved
0.7073	Intermediate Similarity	NPD1247	Approved
0.7073	Intermediate Similarity	NPD6959	Discontinued
0.7059	Intermediate Similarity	NPD1243	Approved
0.7051	Intermediate Similarity	NPD5401	Approved
0.7051	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7051	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD555	Phase 2
0.7047	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7041	Intermediate Similarity	NPD5953	Discontinued
0.7024	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7024	Intermediate Similarity	NPD7286	Phase 2
0.7021	Intermediate Similarity	NPD1778	Approved
0.7015	Intermediate Similarity	NPD2182	Approved
0.7015	Intermediate Similarity	NPD9266	Approved
0.7015	Intermediate Similarity	NPD74	Approved
0.7011	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD6651	Approved
0.6988	Remote Similarity	NPD3926	Phase 2
0.6987	Remote Similarity	NPD7390	Discontinued
0.6985	Remote Similarity	NPD228	Approved
0.6981	Remote Similarity	NPD824	Approved
0.6974	Remote Similarity	NPD9570	Approved
0.6974	Remote Similarity	NPD6100	Approved
0.6974	Remote Similarity	NPD6099	Approved
0.6943	Remote Similarity	NPD3146	Approved
0.6943	Remote Similarity	NPD3688	Clinical (unspecified phase)
0.694	Remote Similarity	NPD9263	Approved
0.694	Remote Similarity	NPD1358	Approved
0.694	Remote Similarity	NPD9267	Approved
0.694	Remote Similarity	NPD9264	Approved
0.6939	Remote Similarity	NPD6832	Phase 2
0.6933	Remote Similarity	NPD1933	Approved
0.6929	Remote Similarity	NPD5536	Phase 2
0.6923	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD257	Approved
0.6918	Remote Similarity	NPD1019	Discontinued
0.6918	Remote Similarity	NPD258	Approved
0.6913	Remote Similarity	NPD259	Phase 1
0.6913	Remote Similarity	NPD6233	Phase 2
0.6908	Remote Similarity	NPD2799	Discontinued
0.6901	Remote Similarity	NPD17	Approved
0.6897	Remote Similarity	NPD8150	Discontinued
0.689	Remote Similarity	NPD6971	Discontinued
0.6879	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3226	Approved
0.6866	Remote Similarity	NPD3134	Approved
0.6863	Remote Similarity	NPD5404	Approved
0.6863	Remote Similarity	NPD5406	Approved
0.6863	Remote Similarity	NPD5408	Approved
0.6863	Remote Similarity	NPD5405	Approved
0.6853	Remote Similarity	NPD3496	Discontinued
0.6839	Remote Similarity	NPD2654	Approved
0.6839	Remote Similarity	NPD1652	Phase 2
0.6838	Remote Similarity	NPD3021	Approved
0.6838	Remote Similarity	NPD3022	Approved
0.6836	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD4196	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD2982	Phase 2
0.6828	Remote Similarity	NPD2983	Phase 2
0.6826	Remote Similarity	NPD7229	Phase 3
0.681	Remote Similarity	NPD1006	Clinical (unspecified phase)
0.6806	Remote Similarity	NPD3705	Approved
0.6802	Remote Similarity	NPD7240	Approved
0.6802	Remote Similarity	NPD7038	Approved
0.6802	Remote Similarity	NPD7039	Approved
0.6797	Remote Similarity	NPD4308	Phase 3
0.6795	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD4110	Phase 3
0.679	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6781	Remote Similarity	NPD3225	Approved
0.6776	Remote Similarity	NPD6653	Approved
0.677	Remote Similarity	NPD7458	Discontinued
0.6765	Remote Similarity	NPD3751	Discontinued
0.6763	Remote Similarity	NPD1241	Discontinued
0.6759	Remote Similarity	NPD2981	Phase 2
0.6759	Remote Similarity	NPD3972	Approved
0.6759	Remote Similarity	NPD1481	Phase 2
0.6757	Remote Similarity	NPD3018	Phase 2
0.6757	Remote Similarity	NPD9569	Approved
0.6752	Remote Similarity	NPD2354	Approved
0.6752	Remote Similarity	NPD2219	Phase 1
0.6742	Remote Similarity	NPD1242	Phase 1
0.6735	Remote Similarity	NPD2797	Approved

Structure

CID18646 OpenBabel06191715342D 22 22 0 0 0 0 0 0 0 0999 V2000 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -3.4641 -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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 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 -1.7321 -1.0000 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 -0.8660 0.5000 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 -2.5981 -1.5000 0.0000 C 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 22 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 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10946694
ChEMBL	CHEMBL85907
ZINC

Physicochemical Properties

Molecular Weight:	306.15
ALogP:	1.328
MLogP:	2.78
XLogP:	3.346
# Rotatable Bonds:	13
Polar Surface Area:	86.99
# H-Bond Aceptor:	2
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	22

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