NPASS Natural Product

Natural Product: NPC309787

Natural Product ID:	NPC309787
Common Name:	Gravicycle
IUPAC Name:
Synonyms:	(R)-1'-Hydroxyrobustol
Molecular Formula:	C26H36O5
Standard InCHIKey:	AWTIXPFZVHCLFG-HSZRJFAPSA-N
Standard InCHI:	InChI=1S/C26H36O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h14-18,23,27-30H,1-13H2/t23-/m1/s1
Canonical SMILES:	Oc1cc2CCCCCCCCCCCCC[C@H](c3cc(c(Oc(c1)c2)c(O)c3)O)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
NPO8945	Grevillea robusta	Species	Proteaceae	Eukaryota	Leaves			PMID[17243726]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	27000	nM	17844994
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	30600	nM	Open TG-GATES in vivo data: Biochemistry
NPT395	Cell Line	SF-268	Homo sapiens	IC50	=	32100	nM	Open TG-GATES in vivo data: Biochemistry

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 NPC309787 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	298
0.1-0.2	1127
0.2-0.3	2704
0.3-0.4	7197
0.4-0.5	6179
0.5-0.6	2558
0.6-0.7	4406
0.7-0.8	4750
0.8-0.85	936
0.85-0.9	489
0.9-0.95	212
0.95-1	33

Similarity Score	Similarity Level	Natural Product ID
0.992	High Similarity	NPC470752
0.9683	High Similarity	NPC472597
0.9606	High Similarity	NPC35932
0.9606	High Similarity	NPC160991
0.9606	High Similarity	NPC7903
0.9606	High Similarity	NPC184447
0.9606	High Similarity	NPC16208
0.9603	High Similarity	NPC469614
0.9603	High Similarity	NPC469612
0.9603	High Similarity	NPC472338
0.9597	High Similarity	NPC181361
0.9535	High Similarity	NPC234333
0.9535	High Similarity	NPC260898
0.9535	High Similarity	NPC47398
0.9531	High Similarity	NPC475840
0.9528	High Similarity	NPC469625
0.9528	High Similarity	NPC470096
0.9528	High Similarity	NPC30043
0.9528	High Similarity	NPC469613
0.9528	High Similarity	NPC470095
0.9524	High Similarity	NPC226788
0.9524	High Similarity	NPC218856
0.9524	High Similarity	NPC476968
0.9524	High Similarity	NPC222004
0.9524	High Similarity	NPC273295
0.9524	High Similarity	NPC170844
0.9524	High Similarity	NPC3439
0.9524	High Similarity	NPC190629
0.9524	High Similarity	NPC470258
0.9524	High Similarity	NPC285339
0.9524	High Similarity	NPC210623
0.9524	High Similarity	NPC202582
0.952	High Similarity	NPC470699
0.9462	High Similarity	NPC472334
0.9462	High Similarity	NPC472336
0.9462	High Similarity	NPC269091
0.9462	High Similarity	NPC302701
0.9462	High Similarity	NPC306441
0.9462	High Similarity	NPC16435
0.9457	High Similarity	NPC170694
0.9457	High Similarity	NPC310854
0.9453	High Similarity	NPC201587
0.9453	High Similarity	NPC253105
0.9444	High Similarity	NPC470213
0.9444	High Similarity	NPC186843
0.9444	High Similarity	NPC98631
0.9444	High Similarity	NPC206615
0.9394	High Similarity	NPC266197
0.9394	High Similarity	NPC291101
0.9389	High Similarity	NPC474390
0.9385	High Similarity	NPC112939
0.9385	High Similarity	NPC470356
0.9385	High Similarity	NPC94750
0.9385	High Similarity	NPC164787
0.9385	High Similarity	NPC474206
0.9385	High Similarity	NPC61946
0.9385	High Similarity	NPC472337
0.9385	High Similarity	NPC112246
0.9385	High Similarity	NPC121812
0.9375	High Similarity	NPC220825
0.9375	High Similarity	NPC474017
0.9375	High Similarity	NPC42760
0.9375	High Similarity	NPC268266
0.9375	High Similarity	NPC268342
0.9365	High Similarity	NPC147821
0.9365	High Similarity	NPC118787
0.9365	High Similarity	NPC183181
0.9365	High Similarity	NPC111247
0.9365	High Similarity	NPC163332
0.9365	High Similarity	NPC319625
0.9365	High Similarity	NPC474119
0.9365	High Similarity	NPC210355
0.9365	High Similarity	NPC41706
0.9365	High Similarity	NPC292056
0.9318	High Similarity	NPC22517
0.9313	High Similarity	NPC227503
0.9313	High Similarity	NPC470802
0.9313	High Similarity	NPC474639
0.9313	High Similarity	NPC230734
0.9308	High Similarity	NPC326095
0.9308	High Similarity	NPC287745
0.9308	High Similarity	NPC244983
0.9302	High Similarity	NPC127624
0.9302	High Similarity	NPC219876
0.9302	High Similarity	NPC204215
0.9302	High Similarity	NPC126029
0.9302	High Similarity	NPC261619
0.9302	High Similarity	NPC175067
0.9302	High Similarity	NPC61477
0.9302	High Similarity	NPC185604
0.9302	High Similarity	NPC15658
0.9302	High Similarity	NPC78770
0.9291	High Similarity	NPC72529
0.9286	High Similarity	NPC191037
0.9286	High Similarity	NPC178284
0.9286	High Similarity	NPC58607
0.928	High Similarity	NPC122792
0.928	High Similarity	NPC228972
0.9242	High Similarity	NPC326797
0.9242	High Similarity	NPC103976
0.9242	High Similarity	NPC107551
0.9242	High Similarity	NPC102904
0.9242	High Similarity	NPC176051
0.9242	High Similarity	NPC474282
0.9242	High Similarity	NPC211549
0.9237	High Similarity	NPC151224
0.9231	High Similarity	NPC168059
0.9231	High Similarity	NPC229442
0.9231	High Similarity	NPC158331
0.9231	High Similarity	NPC263064
0.9231	High Similarity	NPC11060
0.9219	High Similarity	NPC86030
0.9219	High Similarity	NPC212015
0.9219	High Similarity	NPC5851
0.9206	High Similarity	NPC117214
0.9206	High Similarity	NPC475169
0.9206	High Similarity	NPC208950
0.9206	High Similarity	NPC233410
0.9206	High Similarity	NPC193544
0.9206	High Similarity	NPC203133
0.9206	High Similarity	NPC194519
0.9206	High Similarity	NPC17943
0.9206	High Similarity	NPC298757
0.9206	High Similarity	NPC57490
0.9206	High Similarity	NPC251855
0.9206	High Similarity	NPC116907
0.9206	High Similarity	NPC221077
0.9206	High Similarity	NPC472093
0.92	High Similarity	NPC165375
0.92	High Similarity	NPC220598
0.9179	High Similarity	NPC471389
0.9179	High Similarity	NPC87725
0.9179	High Similarity	NPC311530
0.9179	High Similarity	NPC469661
0.9179	High Similarity	NPC263261
0.9167	High Similarity	NPC248727
0.9167	High Similarity	NPC265433
0.9167	High Similarity	NPC471719
0.9167	High Similarity	NPC270456
0.9167	High Similarity	NPC162659
0.916	High Similarity	NPC317380
0.9154	High Similarity	NPC202762
0.9154	High Similarity	NPC86655
0.9147	High Similarity	NPC214860
0.9147	High Similarity	NPC91291
0.9141	High Similarity	NPC474178
0.9141	High Similarity	NPC252307
0.9141	High Similarity	NPC245826
0.9134	High Similarity	NPC76451
0.9127	High Similarity	NPC94276
0.9127	High Similarity	NPC293701
0.9127	High Similarity	NPC48990
0.9127	High Similarity	NPC114901
0.9127	High Similarity	NPC109822
0.9118	High Similarity	NPC470097
0.9118	High Similarity	NPC114119
0.9118	High Similarity	NPC471415
0.9111	High Similarity	NPC189115
0.9111	High Similarity	NPC469559
0.9104	High Similarity	NPC267291
0.9104	High Similarity	NPC184797
0.9104	High Similarity	NPC160283
0.9104	High Similarity	NPC22317
0.9104	High Similarity	NPC254759
0.9104	High Similarity	NPC262189
0.9104	High Similarity	NPC309124
0.9098	High Similarity	NPC276490
0.9091	High Similarity	NPC256262
0.9091	High Similarity	NPC34103
0.9091	High Similarity	NPC473413
0.9091	High Similarity	NPC99572
0.9091	High Similarity	NPC126409
0.9091	High Similarity	NPC141765
0.9091	High Similarity	NPC134968
0.9091	High Similarity	NPC24490
0.9091	High Similarity	NPC165155
0.907	High Similarity	NPC45824
0.9062	High Similarity	NPC159968
0.9062	High Similarity	NPC250432
0.9062	High Similarity	NPC293054
0.9062	High Similarity	NPC246620
0.9062	High Similarity	NPC169474
0.9062	High Similarity	NPC282000
0.9062	High Similarity	NPC165045
0.9062	High Similarity	NPC74817
0.9062	High Similarity	NPC118533
0.9062	High Similarity	NPC127587
0.9062	High Similarity	NPC124452
0.9062	High Similarity	NPC242032
0.9062	High Similarity	NPC82679
0.9062	High Similarity	NPC324112
0.9062	High Similarity	NPC236791
0.9062	High Similarity	NPC5447
0.9051	High Similarity	NPC475096
0.9048	High Similarity	NPC228922
0.9048	High Similarity	NPC233526
0.9048	High Similarity	NPC197757
0.9048	High Similarity	NPC471693
0.9048	High Similarity	NPC282496
0.9048	High Similarity	NPC136319

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC309787 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	853
0.2-0.3	1758
0.3-0.4	2706
0.4-0.5	1720
0.5-0.6	966
0.6-0.7	669
0.7-0.8	185
0.8-0.85	11
0.85-0.9	1
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9524	High Similarity	NPD3027	Phase 3
0.9302	High Similarity	NPD1612	Clinical (unspecified phase)
0.9302	High Similarity	NPD1613	Approved
0.9062	High Similarity	NPD1530	Clinical (unspecified phase)
0.8992	High Similarity	NPD1529	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD1934	Approved
0.8168	Intermediate Similarity	NPD1610	Phase 2
0.8148	Intermediate Similarity	NPD4908	Phase 1
0.814	Intermediate Similarity	NPD1548	Phase 1
0.8045	Intermediate Similarity	NPD2982	Phase 2
0.8045	Intermediate Similarity	NPD2983	Phase 2
0.8029	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1653	Approved
0.8016	Intermediate Similarity	NPD228	Approved
0.8013	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.797	Intermediate Similarity	NPD2981	Phase 2
0.7941	Intermediate Similarity	NPD3018	Phase 2
0.7941	Intermediate Similarity	NPD2861	Phase 2
0.7899	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD5283	Phase 1
0.7885	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7885	Intermediate Similarity	NPD6166	Phase 2
0.7881	Intermediate Similarity	NPD2801	Approved
0.7829	Intermediate Similarity	NPD6374	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD7843	Approved
0.7799	Intermediate Similarity	NPD7074	Phase 3
0.7792	Intermediate Similarity	NPD6234	Discontinued
0.7786	Intermediate Similarity	NPD3620	Phase 2
0.7786	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7786	Intermediate Similarity	NPD1558	Phase 1
0.7785	Intermediate Similarity	NPD3818	Discontinued
0.7778	Intermediate Similarity	NPD4749	Approved
0.7778	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD2684	Approved
0.7778	Intermediate Similarity	NPD3882	Suspended
0.7769	Intermediate Similarity	NPD7157	Approved
0.7761	Intermediate Similarity	NPD1091	Approved
0.7755	Intermediate Similarity	NPD1511	Approved
0.7736	Intermediate Similarity	NPD7054	Approved
0.7733	Intermediate Similarity	NPD6055	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD6674	Discontinued
0.7708	Intermediate Similarity	NPD7266	Discontinued
0.7698	Intermediate Similarity	NPD4625	Phase 3
0.7697	Intermediate Similarity	NPD37	Approved
0.7688	Intermediate Similarity	NPD7472	Approved
0.7682	Intermediate Similarity	NPD4678	Approved
0.7682	Intermediate Similarity	NPD4675	Approved
0.7673	Intermediate Similarity	NPD7228	Approved
0.7662	Intermediate Similarity	NPD4967	Phase 2
0.7662	Intermediate Similarity	NPD4965	Approved
0.7662	Intermediate Similarity	NPD4966	Approved
0.7651	Intermediate Similarity	NPD1512	Approved
0.7643	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD3705	Approved
0.7622	Intermediate Similarity	NPD4536	Approved
0.7622	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD4538	Approved
0.7619	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7609	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7603	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD3021	Approved
0.7578	Intermediate Similarity	NPD3022	Approved
0.7569	Intermediate Similarity	NPD5960	Phase 3
0.7569	Intermediate Similarity	NPD5588	Approved
0.7535	Intermediate Similarity	NPD4060	Phase 1
0.7531	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD6671	Approved
0.75	Intermediate Similarity	NPD4005	Discontinued
0.7485	Intermediate Similarity	NPD7251	Discontinued
0.7484	Intermediate Similarity	NPD3817	Phase 2
0.7483	Intermediate Similarity	NPD3060	Approved
0.7481	Intermediate Similarity	NPD5846	Approved
0.7481	Intermediate Similarity	NPD6516	Phase 2
0.748	Intermediate Similarity	NPD968	Approved
0.7468	Intermediate Similarity	NPD7199	Phase 2
0.7464	Intermediate Similarity	NPD8651	Approved
0.7451	Intermediate Similarity	NPD4380	Phase 2
0.7439	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7439	Intermediate Similarity	NPD7808	Phase 3
0.7423	Intermediate Similarity	NPD6797	Phase 2
0.7422	Intermediate Similarity	NPD290	Approved
0.7419	Intermediate Similarity	NPD1465	Phase 2
0.7407	Intermediate Similarity	NPD5844	Phase 1
0.7407	Intermediate Similarity	NPD1357	Approved
0.7389	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD6190	Approved
0.7376	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7372	Intermediate Similarity	NPD422	Phase 1
0.7365	Intermediate Similarity	NPD4236	Phase 3
0.7365	Intermediate Similarity	NPD1652	Phase 2
0.7365	Intermediate Similarity	NPD4162	Approved
0.7365	Intermediate Similarity	NPD4237	Approved
0.7361	Intermediate Similarity	NPD230	Phase 1
0.7361	Intermediate Similarity	NPD5735	Approved
0.736	Intermediate Similarity	NPD1242	Phase 1
0.7357	Intermediate Similarity	NPD6584	Phase 3
0.7351	Intermediate Similarity	NPD7447	Phase 1
0.7351	Intermediate Similarity	NPD4123	Phase 3
0.7347	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD3540	Phase 1
0.7347	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD7124	Phase 2
0.7333	Intermediate Similarity	NPD5058	Phase 3
0.7324	Intermediate Similarity	NPD7095	Approved
0.7319	Intermediate Similarity	NPD2231	Phase 2
0.7319	Intermediate Similarity	NPD2235	Phase 2
0.7315	Intermediate Similarity	NPD3892	Phase 2
0.7315	Intermediate Similarity	NPD4628	Phase 3
0.7302	Intermediate Similarity	NPD291	Approved
0.7297	Intermediate Similarity	NPD1549	Phase 2
0.7285	Intermediate Similarity	NPD4357	Discontinued
0.7285	Intermediate Similarity	NPD7213	Phase 3
0.7285	Intermediate Similarity	NPD7212	Phase 2
0.7279	Intermediate Similarity	NPD6099	Approved
0.7279	Intermediate Similarity	NPD6100	Approved
0.7279	Intermediate Similarity	NPD3539	Phase 1
0.7278	Intermediate Similarity	NPD7075	Discontinued
0.7267	Intermediate Similarity	NPD2219	Phase 1
0.7267	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2677	Approved
0.726	Intermediate Similarity	NPD6111	Discontinued
0.7259	Intermediate Similarity	NPD5536	Phase 2
0.7248	Intermediate Similarity	NPD5177	Phase 3
0.7241	Intermediate Similarity	NPD5124	Phase 1
0.7241	Intermediate Similarity	NPD6355	Discontinued
0.7241	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD5763	Approved
0.723	Intermediate Similarity	NPD1375	Discontinued
0.723	Intermediate Similarity	NPD5762	Approved
0.7222	Intermediate Similarity	NPD6233	Phase 2
0.7208	Intermediate Similarity	NPD3687	Approved
0.7208	Intermediate Similarity	NPD3686	Approved
0.72	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6331	Phase 2
0.72	Intermediate Similarity	NPD4110	Phase 3
0.7197	Intermediate Similarity	NPD5772	Approved
0.7197	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD2978	Approved
0.7197	Intermediate Similarity	NPD5773	Approved
0.7197	Intermediate Similarity	NPD2977	Approved
0.7192	Intermediate Similarity	NPD6653	Approved
0.719	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD7526	Approved
0.719	Intermediate Similarity	NPD52	Approved
0.7188	Intermediate Similarity	NPD5494	Approved
0.7172	Intermediate Similarity	NPD2238	Phase 2
0.7171	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7169	Intermediate Similarity	NPD7240	Approved
0.7153	Intermediate Similarity	NPD6798	Discontinued
0.7152	Intermediate Similarity	NPD5402	Approved
0.7143	Intermediate Similarity	NPD8053	Approved
0.7143	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6583	Phase 3
0.7143	Intermediate Similarity	NPD8054	Approved
0.7143	Intermediate Similarity	NPD6582	Phase 2
0.7123	Intermediate Similarity	NPD4340	Discontinued
0.7103	Intermediate Similarity	NPD2674	Phase 3
0.7103	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6232	Discontinued
0.7095	Intermediate Similarity	NPD1510	Phase 2
0.7092	Intermediate Similarity	NPD6696	Suspended
0.7091	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD3750	Approved
0.7086	Intermediate Similarity	NPD4535	Phase 3
0.7086	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD5314	Approved
0.7073	Intermediate Similarity	NPD7473	Discontinued
0.707	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2424	Discontinued
0.7066	Intermediate Similarity	NPD6559	Discontinued
0.7059	Intermediate Similarity	NPD6799	Approved
0.7059	Intermediate Similarity	NPD1774	Approved
0.7055	Intermediate Similarity	NPD3062	Approved
0.7055	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3059	Approved
0.7055	Intermediate Similarity	NPD3061	Approved
0.7047	Intermediate Similarity	NPD2161	Phase 2
0.7047	Intermediate Similarity	NPD2796	Approved
0.7045	Intermediate Similarity	NPD4750	Phase 3
0.7044	Intermediate Similarity	NPD2563	Approved
0.7044	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD2560	Approved
0.7041	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD5403	Approved
0.7031	Intermediate Similarity	NPD940	Approved
0.7031	Intermediate Similarity	NPD846	Approved
0.7025	Intermediate Similarity	NPD6801	Discontinued
0.7024	Intermediate Similarity	NPD7549	Discontinued
0.7021	Intermediate Similarity	NPD5327	Phase 3
0.7015	Intermediate Similarity	NPD5535	Approved

Structure

NPC309787 OpenBabel07101719252D 31 33 0 0 1 0 0 0 0 0999 V2000 -4.2255 -0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -1.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -1.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 0.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 0.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5399 -2.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 -2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 1.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 -2.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6368 1.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -2.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -2.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0135 -0.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 1.8266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4917 1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 0.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -2.5918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0018 2.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 1.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.6842 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 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 23 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 28 1 1 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16109871
ChEMBL	CHEMBL386956
ZINC

Physicochemical Properties

Molecular Weight:	428.26
ALogP:	-5.4393
MLogP:	3.77
XLogP:	7.266
# Rotatable Bonds:	4
Polar Surface Area:	90.15
# H-Bond Aceptor:	1
# H-Bond Donor:	4
# Rings:	2
# Heavy Atoms:	31

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