NPASS Natural Product

Natural Product: NPC472089

Natural Product ID:	NPC472089
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H34O7
Standard InCHIKey:	JESCIZJNBFYYQC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C32H34O7/c1-37-30-16-22(8-7-21-10-12-28(35)32(15-21)39-3)14-29(36)27(30)19-26-23(17-25(34)18-31(26)38-2)11-9-20-5-4-6-24(33)13-20/h4-6,10,12-18,33-36H,7-9,11,19H2,1-3H3
Canonical SMILES:	COc1cc(CCc2ccc(c(c2)OC)O)cc(c1Cc1c(CCc2cccc(c2)O)cc(cc1OC)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
NPO23332	Dendrobium fimbriatum	Species	Orchidaceae	Eukaryota	Stems			PMID[25316316]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	4
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	22330	nM	23398362
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	24840	nM	23398362
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	40000	nM	26317881
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	>	40000	nM	20624681
NPT81	Cell Line	A549	Homo sapiens	IC50	>	40000	nM	PubChem BioAssay data set

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 NPC472089 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	328
0.1-0.2	1322
0.2-0.3	2782
0.3-0.4	7528
0.4-0.5	5642
0.5-0.6	2553
0.6-0.7	5288
0.7-0.8	4455
0.8-0.85	595
0.85-0.9	307
0.9-0.95	83
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
0.9925	High Similarity	NPC472088
0.9925	High Similarity	NPC472087
0.9776	High Similarity	NPC472091
0.9776	High Similarity	NPC472090
0.9776	High Similarity	NPC472092
0.9632	High Similarity	NPC183709
0.9429	High Similarity	NPC262297
0.9412	High Similarity	NPC275061
0.9412	High Similarity	NPC220344
0.9412	High Similarity	NPC243996
0.9412	High Similarity	NPC132804
0.9357	High Similarity	NPC126291
0.9343	High Similarity	NPC12668
0.9343	High Similarity	NPC308768
0.9338	High Similarity	NPC242715
0.9338	High Similarity	NPC230919
0.9338	High Similarity	NPC200935
0.9338	High Similarity	NPC56329
0.9338	High Similarity	NPC266453
0.9338	High Similarity	NPC22902
0.9333	High Similarity	NPC200557
0.9333	High Similarity	NPC108198
0.9333	High Similarity	NPC10314
0.9333	High Similarity	NPC69029
0.9333	High Similarity	NPC294884
0.9333	High Similarity	NPC313081
0.9333	High Similarity	NPC158142
0.927	High Similarity	NPC105847
0.927	High Similarity	NPC243759
0.927	High Similarity	NPC55947
0.927	High Similarity	NPC218131
0.9265	High Similarity	NPC202846
0.9265	High Similarity	NPC143139
0.9265	High Similarity	NPC30632
0.9259	High Similarity	NPC125649
0.9248	High Similarity	NPC126836
0.9209	High Similarity	NPC277784
0.9209	High Similarity	NPC175838
0.9197	High Similarity	NPC25111
0.9197	High Similarity	NPC6262
0.9197	High Similarity	NPC90615
0.9197	High Similarity	NPC73535
0.9197	High Similarity	NPC151656
0.9197	High Similarity	NPC272157
0.9197	High Similarity	NPC266006
0.9197	High Similarity	NPC201145
0.9191	High Similarity	NPC241241
0.9179	High Similarity	NPC473309
0.9179	High Similarity	NPC471517
0.9161	High Similarity	NPC476969
0.913	High Similarity	NPC79622
0.913	High Similarity	NPC184613
0.913	High Similarity	NPC29868
0.913	High Similarity	NPC212942
0.9124	High Similarity	NPC300846
0.9124	High Similarity	NPC476639
0.9124	High Similarity	NPC114155
0.9118	High Similarity	NPC209199
0.9118	High Similarity	NPC160697
0.9118	High Similarity	NPC256307
0.9118	High Similarity	NPC66840
0.9111	High Similarity	NPC161958
0.9111	High Similarity	NPC14224
0.9065	High Similarity	NPC165026
0.9065	High Similarity	NPC295719
0.9065	High Similarity	NPC73505
0.9065	High Similarity	NPC22317
0.9065	High Similarity	NPC34431
0.9051	High Similarity	NPC261873
0.9051	High Similarity	NPC111655
0.9051	High Similarity	NPC283009
0.9044	High Similarity	NPC32778
0.9037	High Similarity	NPC15543
0.903	High Similarity	NPC471519
0.903	High Similarity	NPC471518
0.9028	High Similarity	NPC318373
0.9028	High Similarity	NPC321657
0.9023	High Similarity	NPC236760
0.9023	High Similarity	NPC246620
0.9023	High Similarity	NPC169474
0.9023	High Similarity	NPC282000
0.9023	High Similarity	NPC124452
0.9023	High Similarity	NPC293054
0.9023	High Similarity	NPC159968
0.9023	High Similarity	NPC324112
0.9023	High Similarity	NPC236791
0.9023	High Similarity	NPC82679
0.9023	High Similarity	NPC74817
0.9007	High Similarity	NPC469630
0.8993	High Similarity	NPC230124
0.8993	High Similarity	NPC114171
0.8993	High Similarity	NPC6300
0.8986	High Similarity	NPC205442
0.8978	High Similarity	NPC141023
0.8978	High Similarity	NPC103967
0.8971	High Similarity	NPC474134
0.8971	High Similarity	NPC228843
0.8971	High Similarity	NPC131128
0.8963	High Similarity	NPC254000
0.8955	High Similarity	NPC154866
0.8947	High Similarity	NPC44748
0.8947	High Similarity	NPC78974
0.8947	High Similarity	NPC214406
0.8947	High Similarity	NPC223136
0.8947	High Similarity	NPC103823
0.8947	High Similarity	NPC18924
0.8947	High Similarity	NPC28730
0.8929	High Similarity	NPC273623
0.8921	High Similarity	NPC71465
0.8921	High Similarity	NPC472646
0.8921	High Similarity	NPC35550
0.8913	High Similarity	NPC37410
0.8897	High Similarity	NPC471983
0.8897	High Similarity	NPC149337
0.8897	High Similarity	NPC282508
0.8897	High Similarity	NPC474238
0.8881	High Similarity	NPC266555
0.8881	High Similarity	NPC127587
0.8873	High Similarity	NPC163508
0.8873	High Similarity	NPC173203
0.8872	High Similarity	NPC113495
0.8872	High Similarity	NPC299584
0.8872	High Similarity	NPC82483
0.8872	High Similarity	NPC251855
0.8872	High Similarity	NPC234400
0.8872	High Similarity	NPC233410
0.8872	High Similarity	NPC17943
0.8872	High Similarity	NPC265483
0.8872	High Similarity	NPC208950
0.8872	High Similarity	NPC60885
0.8872	High Similarity	NPC57490
0.8872	High Similarity	NPC475169
0.8872	High Similarity	NPC472093
0.8872	High Similarity	NPC203133
0.8872	High Similarity	NPC105925
0.8872	High Similarity	NPC221077
0.8872	High Similarity	NPC116907
0.8872	High Similarity	NPC298757
0.8872	High Similarity	NPC117214
0.8872	High Similarity	NPC193544
0.8849	High Similarity	NPC472647
0.8849	High Similarity	NPC170328
0.8849	High Similarity	NPC191462
0.8849	High Similarity	NPC133463
0.8849	High Similarity	NPC206525
0.8849	High Similarity	NPC472648
0.8849	High Similarity	NPC472649
0.8841	High Similarity	NPC7515
0.8841	High Similarity	NPC56764
0.8841	High Similarity	NPC276026
0.8841	High Similarity	NPC469659
0.8841	High Similarity	NPC206737
0.8841	High Similarity	NPC188378
0.8841	High Similarity	NPC555
0.8841	High Similarity	NPC289258
0.8836	High Similarity	NPC477612
0.8832	High Similarity	NPC218884
0.8832	High Similarity	NPC189482
0.8832	High Similarity	NPC303144
0.8832	High Similarity	NPC6451
0.8832	High Similarity	NPC73656
0.8828	High Similarity	NPC329836
0.8828	High Similarity	NPC281549
0.8824	High Similarity	NPC299221
0.8824	High Similarity	NPC51840
0.8824	High Similarity	NPC234488
0.8824	High Similarity	NPC311680
0.8819	High Similarity	NPC233980
0.8815	High Similarity	NPC28765
0.8811	High Similarity	NPC15659
0.8811	High Similarity	NPC304894
0.8811	High Similarity	NPC469795
0.8806	High Similarity	NPC223953
0.8806	High Similarity	NPC76451
0.8803	High Similarity	NPC191231
0.8786	High Similarity	NPC474390
0.8777	High Similarity	NPC214853
0.8777	High Similarity	NPC240279
0.8777	High Similarity	NPC258780
0.8777	High Similarity	NPC55239
0.8777	High Similarity	NPC180602
0.8776	High Similarity	NPC321972
0.8776	High Similarity	NPC329343
0.8776	High Similarity	NPC324517
0.8768	High Similarity	NPC36661
0.8768	High Similarity	NPC469610
0.8759	High Similarity	NPC232275
0.8759	High Similarity	NPC45715
0.8759	High Similarity	NPC12275
0.8759	High Similarity	NPC153182
0.8759	High Similarity	NPC174251
0.8759	High Similarity	NPC474397
0.8759	High Similarity	NPC474356
0.8759	High Similarity	NPC8899
0.875	High Similarity	NPC212015
0.875	High Similarity	NPC10225
0.875	High Similarity	NPC474227
0.875	High Similarity	NPC58164
0.8741	High Similarity	NPC252131
0.8741	High Similarity	NPC473221

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472089 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	983
0.2-0.3	1455
0.3-0.4	2839
0.4-0.5	1787
0.5-0.6	995
0.6-0.7	613
0.7-0.8	137
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8613	High Similarity	NPD3027	Phase 3
0.8406	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8333	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8298	Intermediate Similarity	NPD1613	Approved
0.8273	Intermediate Similarity	NPD4908	Phase 1
0.8156	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8085	Intermediate Similarity	NPD4625	Phase 3
0.7943	Intermediate Similarity	NPD3018	Phase 2
0.7892	Intermediate Similarity	NPD8053	Approved
0.7892	Intermediate Similarity	NPD8054	Approved
0.7875	Intermediate Similarity	NPD6232	Discontinued
0.784	Intermediate Similarity	NPD7473	Discontinued
0.7799	Intermediate Similarity	NPD6234	Discontinued
0.7793	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7793	Intermediate Similarity	NPD3620	Phase 2
0.7786	Intermediate Similarity	NPD2983	Phase 2
0.7786	Intermediate Similarity	NPD4749	Approved
0.7786	Intermediate Similarity	NPD2982	Phase 2
0.777	Intermediate Similarity	NPD1610	Phase 2
0.7761	Intermediate Similarity	NPD5283	Phase 1
0.7746	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD228	Approved
0.7733	Intermediate Similarity	NPD6674	Discontinued
0.7714	Intermediate Similarity	NPD2981	Phase 2
0.7707	Intermediate Similarity	NPD37	Approved
0.7683	Intermediate Similarity	NPD7228	Approved
0.7655	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD5844	Phase 1
0.7609	Intermediate Similarity	NPD1548	Phase 1
0.7595	Intermediate Similarity	NPD1934	Approved
0.7593	Intermediate Similarity	NPD7199	Phase 2
0.7562	Intermediate Similarity	NPD4966	Approved
0.7562	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7562	Intermediate Similarity	NPD4965	Approved
0.7562	Intermediate Similarity	NPD4967	Phase 2
0.7561	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7561	Intermediate Similarity	NPD6166	Phase 2
0.7547	Intermediate Similarity	NPD2801	Approved
0.7535	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD8252	Approved
0.747	Intermediate Similarity	NPD8099	Discontinued
0.747	Intermediate Similarity	NPD8251	Approved
0.7463	Intermediate Similarity	NPD3022	Approved
0.7463	Intermediate Similarity	NPD3021	Approved
0.7438	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7432	Intermediate Similarity	NPD4060	Phase 1
0.7425	Intermediate Similarity	NPD8156	Discontinued
0.7417	Intermediate Similarity	NPD6100	Approved
0.7417	Intermediate Similarity	NPD6099	Approved
0.7405	Intermediate Similarity	NPD4005	Discontinued
0.7399	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD6959	Discontinued
0.7372	Intermediate Similarity	NPD7447	Phase 1
0.7368	Intermediate Similarity	NPD3540	Phase 1
0.7346	Intermediate Similarity	NPD7768	Phase 2
0.7346	Intermediate Similarity	NPD3882	Suspended
0.7337	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD4750	Phase 3
0.7333	Intermediate Similarity	NPD4097	Suspended
0.7329	Intermediate Similarity	NPD1465	Phase 2
0.7329	Intermediate Similarity	NPD2861	Phase 2
0.7308	Intermediate Similarity	NPD1511	Approved
0.7303	Intermediate Similarity	NPD3539	Phase 1
0.7278	Intermediate Similarity	NPD7074	Phase 3
0.7273	Intermediate Similarity	NPD3705	Approved
0.7255	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD4626	Approved
0.7244	Intermediate Similarity	NPD7124	Phase 2
0.7241	Intermediate Similarity	NPD8651	Approved
0.7233	Intermediate Similarity	NPD1653	Approved
0.7226	Intermediate Similarity	NPD3750	Approved
0.7219	Intermediate Similarity	NPD7054	Approved
0.7215	Intermediate Similarity	NPD1512	Approved
0.72	Intermediate Similarity	NPD1558	Phase 1
0.7197	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7213	Phase 3
0.7197	Intermediate Similarity	NPD7041	Phase 2
0.7197	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7197	Intermediate Similarity	NPD7212	Phase 2
0.7195	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7195	Intermediate Similarity	NPD4055	Discovery
0.7193	Intermediate Similarity	NPD7240	Approved
0.7181	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD7472	Approved
0.717	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5735	Approved
0.7152	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7906	Approved
0.7143	Intermediate Similarity	NPD7266	Discontinued
0.7126	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD6696	Suspended
0.7117	Intermediate Similarity	NPD7819	Suspended
0.7115	Intermediate Similarity	NPD8166	Discontinued
0.7115	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7114	Intermediate Similarity	NPD7095	Approved
0.7107	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1607	Approved
0.7091	Intermediate Similarity	NPD7833	Phase 2
0.7091	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7091	Intermediate Similarity	NPD7831	Phase 2
0.7089	Intermediate Similarity	NPD7390	Discontinued
0.7089	Intermediate Similarity	NPD4357	Discontinued
0.7081	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD3817	Phase 2
0.7068	Intermediate Similarity	NPD846	Approved
0.7068	Intermediate Similarity	NPD940	Approved
0.7067	Intermediate Similarity	NPD5111	Phase 2
0.7067	Intermediate Similarity	NPD5110	Phase 2
0.7067	Intermediate Similarity	NPD5109	Approved
0.7059	Intermediate Similarity	NPD6111	Discontinued
0.7059	Intermediate Similarity	NPD3818	Discontinued
0.7059	Intermediate Similarity	NPD2342	Discontinued
0.7052	Intermediate Similarity	NPD7808	Phase 3
0.7052	Intermediate Similarity	NPD7549	Discontinued
0.705	Intermediate Similarity	NPD7843	Approved
0.7044	Intermediate Similarity	NPD7446	Clinical (unspecified phase)
0.7044	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7042	Intermediate Similarity	NPD5536	Phase 2
0.7039	Intermediate Similarity	NPD3657	Discovery
0.7037	Intermediate Similarity	NPD4380	Phase 2
0.7034	Intermediate Similarity	NPD422	Phase 1
0.7032	Intermediate Similarity	NPD5762	Approved
0.7032	Intermediate Similarity	NPD5763	Approved
0.703	Intermediate Similarity	NPD6788	Approved
0.7027	Intermediate Similarity	NPD4624	Approved
0.7027	Intermediate Similarity	NPD6584	Phase 3
0.7021	Intermediate Similarity	NPD7157	Approved
0.7021	Intermediate Similarity	NPD6671	Approved
0.7013	Intermediate Similarity	NPD1510	Phase 2
0.7012	Intermediate Similarity	NPD8455	Phase 2
0.7011	Intermediate Similarity	NPD7680	Approved
0.7006	Intermediate Similarity	NPD7003	Approved
0.7006	Intermediate Similarity	NPD3892	Phase 2
0.7006	Intermediate Similarity	NPD7466	Approved
0.6994	Remote Similarity	NPD5089	Approved
0.6994	Remote Similarity	NPD5090	Approved
0.6994	Remote Similarity	NPD7251	Discontinued
0.6992	Remote Similarity	NPD1242	Phase 1
0.6987	Remote Similarity	NPD7037	Approved
0.6987	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD1240	Approved
0.6968	Remote Similarity	NPD5408	Approved
0.6968	Remote Similarity	NPD5406	Approved
0.6968	Remote Similarity	NPD5404	Approved
0.6968	Remote Similarity	NPD5405	Approved
0.6964	Remote Similarity	NPD8127	Discontinued
0.6962	Remote Similarity	NPD5241	Discontinued
0.6959	Remote Similarity	NPD3094	Phase 2
0.6957	Remote Similarity	NPD5451	Approved
0.6954	Remote Similarity	NPD6798	Discontinued
0.6954	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6944	Remote Similarity	NPD1651	Approved
0.6944	Remote Similarity	NPD5691	Approved
0.6943	Remote Similarity	NPD5177	Phase 3
0.6943	Remote Similarity	NPD3060	Approved
0.6941	Remote Similarity	NPD2489	Approved
0.6941	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD27	Approved
0.6939	Remote Similarity	NPD5327	Phase 3
0.6937	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7410	Clinical (unspecified phase)
0.6936	Remote Similarity	NPD6797	Phase 2
0.6933	Remote Similarity	NPD4675	Approved
0.6933	Remote Similarity	NPD4678	Approved
0.6929	Remote Similarity	NPD7635	Approved
0.6923	Remote Similarity	NPD3051	Approved
0.6923	Remote Similarity	NPD7229	Phase 3
0.6923	Remote Similarity	NPD3787	Discontinued
0.6918	Remote Similarity	NPD3092	Approved
0.6914	Remote Similarity	NPD4578	Approved
0.6914	Remote Similarity	NPD7310	Approved
0.6914	Remote Similarity	NPD7311	Approved
0.6914	Remote Similarity	NPD7312	Approved
0.6914	Remote Similarity	NPD7313	Approved
0.6914	Remote Similarity	NPD8313	Approved
0.6914	Remote Similarity	NPD4577	Approved
0.6914	Remote Similarity	NPD8312	Approved
0.6909	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD2674	Phase 3
0.6905	Remote Similarity	NPD5494	Approved
0.6903	Remote Similarity	NPD3748	Approved
0.6903	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD6516	Phase 2
0.6897	Remote Similarity	NPD5846	Approved
0.6893	Remote Similarity	NPD4663	Approved
0.6892	Remote Similarity	NPD1283	Approved
0.6886	Remote Similarity	NPD3749	Approved
0.6886	Remote Similarity	NPD7075	Discontinued

Structure

NPC472089 OpenBabel07101719512D 39 42 0 0 0 0 0 0 0 0999 V2000 -5.0753 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 7.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 6.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 3.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 5.8605 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 1.6918 5.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 6.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 6.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 12 28 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 22 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 30 2 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 25 2 0 0 0 0 18 31 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 23 26 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 31 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 32 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3337987
ZINC

Physicochemical Properties

Molecular Weight:	530.23
ALogP:	-1.2908
MLogP:	4.21
XLogP:	6.349
# Rotatable Bonds:	18
Polar Surface Area:	108.61
# H-Bond Aceptor:	0
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	39

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