NPASS Natural Product

Natural Product: NPC472090

Natural Product ID:	NPC472090
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H36O8
Standard InCHIKey:	UGXICHSLUREHPI-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C33H36O8/c1-38-30-17-24(34)15-22(9-5-20-7-11-28(36)32(13-20)40-3)26(30)19-27-23(16-25(35)18-31(27)39-2)10-6-21-8-12-29(37)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3
Canonical SMILES:	COc1cc(O)cc(c1Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O)CCc1ccc(c(c1)OC)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	=	13940	nM	10698435
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	18790	nM	Open TG-GATES in vivo data: Biochemistry
NPT659	Cell Line	SMMC-7721	Homo sapiens	IC50	=	16940	nM	16933872
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	5850	nM	10924160
NPT81	Cell Line	A549	Homo sapiens	IC50	=	14490	nM	12502331

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 NPC472090 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	324
0.1-0.2	1296
0.2-0.3	2808
0.3-0.4	7608
0.4-0.5	5551
0.5-0.6	2565
0.6-0.7	5016
0.7-0.8	4624
0.8-0.85	675
0.85-0.9	335
0.9-0.95	82
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472091
1.0	High Similarity	NPC472092
0.9851	High Similarity	NPC472087
0.9851	High Similarity	NPC472088
0.9776	High Similarity	NPC472089
0.9496	High Similarity	NPC262297
0.9416	High Similarity	NPC277784
0.9416	High Similarity	NPC183709
0.9362	High Similarity	NPC476969
0.9338	High Similarity	NPC55947
0.9318	High Similarity	NPC126836
0.9286	High Similarity	NPC126291
0.9259	High Similarity	NPC158142
0.9259	High Similarity	NPC108198
0.9259	High Similarity	NPC69029
0.9259	High Similarity	NPC200557
0.9259	High Similarity	NPC313081
0.9259	High Similarity	NPC10314
0.9259	High Similarity	NPC294884
0.9248	High Similarity	NPC473309
0.9225	High Similarity	NPC321657
0.9225	High Similarity	NPC318373
0.9197	High Similarity	NPC275061
0.9197	High Similarity	NPC132804
0.9197	High Similarity	NPC220344
0.9197	High Similarity	NPC243996
0.9191	High Similarity	NPC143139
0.9191	High Similarity	NPC202846
0.9185	High Similarity	NPC125649
0.9185	High Similarity	NPC66840
0.9185	High Similarity	NPC256307
0.913	High Similarity	NPC22317
0.913	High Similarity	NPC12668
0.913	High Similarity	NPC308768
0.9124	High Similarity	NPC230919
0.9124	High Similarity	NPC242715
0.9124	High Similarity	NPC56329
0.9124	High Similarity	NPC200935
0.9124	High Similarity	NPC266453
0.9124	High Similarity	NPC22902
0.9118	High Similarity	NPC241241
0.9111	High Similarity	NPC32778
0.9104	High Similarity	NPC15543
0.9098	High Similarity	NPC471518
0.9098	High Similarity	NPC471519
0.9091	High Similarity	NPC236791
0.9091	High Similarity	NPC124452
0.9091	High Similarity	NPC159968
0.9091	High Similarity	NPC324112
0.9091	High Similarity	NPC82679
0.9091	High Similarity	NPC74817
0.9091	High Similarity	NPC293054
0.9091	High Similarity	NPC282000
0.9091	High Similarity	NPC169474
0.9091	High Similarity	NPC246620
0.9071	High Similarity	NPC469630
0.9058	High Similarity	NPC79622
0.9058	High Similarity	NPC230124
0.9058	High Similarity	NPC218131
0.9058	High Similarity	NPC29868
0.9058	High Similarity	NPC243759
0.9058	High Similarity	NPC6300
0.9058	High Similarity	NPC184613
0.9058	High Similarity	NPC114171
0.9058	High Similarity	NPC212942
0.9058	High Similarity	NPC105847
0.9051	High Similarity	NPC30632
0.9044	High Similarity	NPC209199
0.9044	High Similarity	NPC160697
0.9037	High Similarity	NPC131128
0.9037	High Similarity	NPC474134
0.9037	High Similarity	NPC14224
0.9037	High Similarity	NPC161958
0.903	High Similarity	NPC254000
0.9028	High Similarity	NPC477612
0.9023	High Similarity	NPC154866
0.9021	High Similarity	NPC281549
0.9015	High Similarity	NPC28730
0.9015	High Similarity	NPC78974
0.9015	High Similarity	NPC223136
0.9015	High Similarity	NPC18924
0.9015	High Similarity	NPC103823
0.9015	High Similarity	NPC214406
0.9015	High Similarity	NPC44748
0.9007	High Similarity	NPC15659
0.9007	High Similarity	NPC304894
0.9	High Similarity	NPC175838
0.8986	High Similarity	NPC266006
0.8986	High Similarity	NPC25111
0.8986	High Similarity	NPC73535
0.8986	High Similarity	NPC272157
0.8986	High Similarity	NPC201145
0.8986	High Similarity	NPC90615
0.8986	High Similarity	NPC151656
0.8986	High Similarity	NPC6262
0.8966	High Similarity	NPC321972
0.8966	High Similarity	NPC329343
0.8966	High Similarity	NPC324517
0.8963	High Similarity	NPC474238
0.8963	High Similarity	NPC471517
0.8947	High Similarity	NPC266555
0.8947	High Similarity	NPC127587
0.8939	High Similarity	NPC221077
0.8939	High Similarity	NPC17943
0.8939	High Similarity	NPC265483
0.8939	High Similarity	NPC208950
0.8939	High Similarity	NPC113495
0.8939	High Similarity	NPC299584
0.8939	High Similarity	NPC475169
0.8939	High Similarity	NPC203133
0.8939	High Similarity	NPC82483
0.8939	High Similarity	NPC116907
0.8939	High Similarity	NPC234400
0.8939	High Similarity	NPC60885
0.8939	High Similarity	NPC105925
0.8939	High Similarity	NPC233410
0.8939	High Similarity	NPC298757
0.8939	High Similarity	NPC57490
0.8939	High Similarity	NPC117214
0.8939	High Similarity	NPC193544
0.8939	High Similarity	NPC251855
0.8939	High Similarity	NPC472093
0.8936	High Similarity	NPC163508
0.8936	High Similarity	NPC173203
0.8913	High Similarity	NPC205442
0.8913	High Similarity	NPC300846
0.8913	High Similarity	NPC476639
0.8913	High Similarity	NPC114155
0.8912	High Similarity	NPC157333
0.8905	High Similarity	NPC206737
0.8905	High Similarity	NPC56764
0.8905	High Similarity	NPC469659
0.8905	High Similarity	NPC276026
0.8905	High Similarity	NPC188378
0.8905	High Similarity	NPC289258
0.8905	High Similarity	NPC7515
0.8905	High Similarity	NPC555
0.8897	High Similarity	NPC6451
0.8897	High Similarity	NPC303144
0.8889	High Similarity	NPC311680
0.8889	High Similarity	NPC51840
0.8889	High Similarity	NPC234488
0.8889	High Similarity	NPC329836
0.8889	High Similarity	NPC299221
0.8881	High Similarity	NPC28765
0.8873	High Similarity	NPC171932
0.8873	High Similarity	NPC28440
0.8872	High Similarity	NPC76451
0.8872	High Similarity	NPC223953
0.8857	High Similarity	NPC266197
0.8857	High Similarity	NPC262189
0.8857	High Similarity	NPC273623
0.8857	High Similarity	NPC295719
0.8857	High Similarity	NPC73505
0.8857	High Similarity	NPC291101
0.8857	High Similarity	NPC34431
0.8857	High Similarity	NPC165026
0.8851	High Similarity	NPC202104
0.8849	High Similarity	NPC474390
0.8849	High Similarity	NPC48956
0.8841	High Similarity	NPC240279
0.8841	High Similarity	NPC283009
0.8841	High Similarity	NPC261873
0.8841	High Similarity	NPC55239
0.8841	High Similarity	NPC180602
0.8841	High Similarity	NPC111655
0.8841	High Similarity	NPC214853
0.8828	High Similarity	NPC470098
0.8828	High Similarity	NPC211561
0.8828	High Similarity	NPC470826
0.8828	High Similarity	NPC473266
0.8824	High Similarity	NPC282508
0.8824	High Similarity	NPC45715
0.8824	High Similarity	NPC12275
0.8824	High Similarity	NPC232275
0.8824	High Similarity	NPC474356
0.8819	High Similarity	NPC320970
0.8819	High Similarity	NPC320671
0.8819	High Similarity	NPC327412
0.8819	High Similarity	NPC328567
0.8815	High Similarity	NPC10225
0.8815	High Similarity	NPC474227
0.8815	High Similarity	NPC58164
0.8815	High Similarity	NPC212015
0.8806	High Similarity	NPC252131
0.8806	High Similarity	NPC236760
0.8794	High Similarity	NPC178054
0.8788	High Similarity	NPC197757
0.8788	High Similarity	NPC95168
0.8788	High Similarity	NPC121115
0.8788	High Similarity	NPC282496
0.8788	High Similarity	NPC228922
0.8788	High Similarity	NPC233526
0.8788	High Similarity	NPC136319
0.8786	High Similarity	NPC22517
0.8786	High Similarity	NPC471183
0.8777	High Similarity	NPC265433
0.8777	High Similarity	NPC162659
0.8777	High Similarity	NPC248727
0.8777	High Similarity	NPC234952

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472090 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	334
0.1-0.2	972
0.2-0.3	1483
0.3-0.4	2818
0.4-0.5	1800
0.5-0.6	988
0.6-0.7	619
0.7-0.8	139
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
0.8676	High Similarity	NPD3027	Phase 3
0.8467	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8394	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8357	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8357	Intermediate Similarity	NPD1613	Approved
0.8333	Intermediate Similarity	NPD4908	Phase 1
0.8214	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD3018	Phase 2
0.7971	Intermediate Similarity	NPD2982	Phase 2
0.7971	Intermediate Similarity	NPD2983	Phase 2
0.7939	Intermediate Similarity	NPD8054	Approved
0.7939	Intermediate Similarity	NPD8053	Approved
0.7899	Intermediate Similarity	NPD2981	Phase 2
0.7887	Intermediate Similarity	NPD4625	Phase 3
0.7848	Intermediate Similarity	NPD6234	Discontinued
0.7826	Intermediate Similarity	NPD1610	Phase 2
0.782	Intermediate Similarity	NPD5283	Phase 1
0.7812	Intermediate Similarity	NPD6232	Discontinued
0.7803	Intermediate Similarity	NPD228	Approved
0.7778	Intermediate Similarity	NPD7473	Discontinued
0.7756	Intermediate Similarity	NPD37	Approved
0.775	Intermediate Similarity	NPD7199	Phase 2
0.773	Intermediate Similarity	NPD7228	Approved
0.7724	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD3620	Phase 2
0.7722	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD6166	Phase 2
0.7716	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7664	Intermediate Similarity	NPD1548	Phase 1
0.7654	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD1934	Approved
0.761	Intermediate Similarity	NPD4967	Phase 2
0.761	Intermediate Similarity	NPD4965	Approved
0.761	Intermediate Similarity	NPD4966	Approved
0.7595	Intermediate Similarity	NPD2801	Approved
0.7589	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD4749	Approved
0.7552	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.755	Intermediate Similarity	NPD6674	Discontinued
0.7533	Intermediate Similarity	NPD3540	Phase 1
0.7519	Intermediate Similarity	NPD3022	Approved
0.7519	Intermediate Similarity	NPD3021	Approved
0.7515	Intermediate Similarity	NPD8252	Approved
0.7515	Intermediate Similarity	NPD8099	Discontinued
0.7515	Intermediate Similarity	NPD8251	Approved
0.7485	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD1465	Phase 2
0.7484	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD4060	Phase 1
0.747	Intermediate Similarity	NPD8156	Discontinued
0.747	Intermediate Similarity	NPD5844	Phase 1
0.7467	Intermediate Similarity	NPD3539	Phase 1
0.7466	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD4005	Discontinued
0.7425	Intermediate Similarity	NPD7074	Phase 3
0.7419	Intermediate Similarity	NPD7447	Phase 1
0.7391	Intermediate Similarity	NPD7768	Phase 2
0.7391	Intermediate Similarity	NPD3882	Suspended
0.7389	Intermediate Similarity	NPD1653	Approved
0.7379	Intermediate Similarity	NPD2861	Phase 2
0.7365	Intermediate Similarity	NPD7054	Approved
0.7355	Intermediate Similarity	NPD1511	Approved
0.7346	Intermediate Similarity	NPD4055	Discovery
0.7346	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7341	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7325	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD3705	Approved
0.7321	Intermediate Similarity	NPD7472	Approved
0.732	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD6959	Discontinued
0.7303	Intermediate Similarity	NPD7266	Discontinued
0.7303	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD8651	Approved
0.729	Intermediate Similarity	NPD7124	Phase 2
0.7273	Intermediate Similarity	NPD3750	Approved
0.7267	Intermediate Similarity	NPD7819	Suspended
0.7261	Intermediate Similarity	NPD1512	Approved
0.7248	Intermediate Similarity	NPD1558	Phase 1
0.7244	Intermediate Similarity	NPD7041	Phase 2
0.7244	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD7213	Phase 3
0.7244	Intermediate Similarity	NPD7212	Phase 2
0.7244	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD6100	Approved
0.7237	Intermediate Similarity	NPD6099	Approved
0.7235	Intermediate Similarity	NPD7240	Approved
0.723	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD7843	Approved
0.7222	Intermediate Similarity	NPD3817	Phase 2
0.7202	Intermediate Similarity	NPD3818	Discontinued
0.7197	Intermediate Similarity	NPD4160	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD7157	Approved
0.7193	Intermediate Similarity	NPD7808	Phase 3
0.7188	Intermediate Similarity	NPD4380	Phase 2
0.7184	Intermediate Similarity	NPD7906	Approved
0.7168	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD7095	Approved
0.716	Intermediate Similarity	NPD8455	Phase 2
0.7152	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD4097	Suspended
0.7135	Intermediate Similarity	NPD7251	Discontinued
0.7134	Intermediate Similarity	NPD4357	Discontinued
0.7132	Intermediate Similarity	NPD4750	Phase 3
0.7125	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7121	Intermediate Similarity	NPD846	Approved
0.7121	Intermediate Similarity	NPD940	Approved
0.7114	Intermediate Similarity	NPD5111	Phase 2
0.7114	Intermediate Similarity	NPD5109	Approved
0.7114	Intermediate Similarity	NPD5110	Phase 2
0.711	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD6111	Discontinued
0.7093	Intermediate Similarity	NPD7549	Discontinued
0.7093	Intermediate Similarity	NPD8453	Clinical (unspecified phase)
0.7092	Intermediate Similarity	NPD5536	Phase 2
0.7089	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD5735	Approved
0.7083	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD422	Phase 1
0.7076	Intermediate Similarity	NPD6797	Phase 2
0.7075	Intermediate Similarity	NPD6584	Phase 3
0.7073	Intermediate Similarity	NPD6788	Approved
0.7071	Intermediate Similarity	NPD6671	Approved
0.7063	Intermediate Similarity	NPD4626	Approved
0.7059	Intermediate Similarity	NPD1510	Phase 2
0.7051	Intermediate Similarity	NPD7466	Approved
0.7051	Intermediate Similarity	NPD8166	Discontinued
0.7051	Intermediate Similarity	NPD3892	Phase 2
0.7049	Intermediate Similarity	NPD7680	Approved
0.7045	Intermediate Similarity	NPD1242	Phase 1
0.7037	Intermediate Similarity	NPD5089	Approved
0.7037	Intermediate Similarity	NPD5090	Approved
0.7032	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.703	Intermediate Similarity	NPD7075	Discontinued
0.703	Intermediate Similarity	NPD7833	Phase 2
0.703	Intermediate Similarity	NPD7831	Phase 2
0.7025	Intermediate Similarity	NPD7390	Discontinued
0.702	Intermediate Similarity	NPD1240	Approved
0.7007	Intermediate Similarity	NPD5451	Approved
0.7006	Intermediate Similarity	NPD5241	Discontinued
0.7006	Intermediate Similarity	NPD8127	Discontinued
0.7	Intermediate Similarity	NPD6798	Discontinued
0.6994	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6987	Remote Similarity	NPD5177	Phase 3
0.6987	Remote Similarity	NPD3060	Approved
0.6981	Remote Similarity	NPD7446	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6975	Remote Similarity	NPD4678	Approved
0.6975	Remote Similarity	NPD4675	Approved
0.6974	Remote Similarity	NPD3657	Discovery
0.6968	Remote Similarity	NPD5762	Approved
0.6968	Remote Similarity	NPD5763	Approved
0.6964	Remote Similarity	NPD7229	Phase 3
0.6964	Remote Similarity	NPD3787	Discontinued
0.6959	Remote Similarity	NPD4624	Approved
0.6954	Remote Similarity	NPD2674	Phase 3
0.6951	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD3748	Approved
0.6948	Remote Similarity	NPD6028	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD6029	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD5494	Approved
0.6944	Remote Similarity	NPD5846	Approved
0.6944	Remote Similarity	NPD6516	Phase 2
0.6943	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD6696	Suspended
0.6937	Remote Similarity	NPD5261	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD2684	Approved
0.6933	Remote Similarity	NPD7411	Suspended
0.6928	Remote Similarity	NPD3749	Approved
0.6928	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD1607	Approved
0.6923	Remote Similarity	NPD7037	Approved
0.6923	Remote Similarity	NPD7237	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD6055	Clinical (unspecified phase)
0.6909	Remote Similarity	NPD6374	Clinical (unspecified phase)
0.6908	Remote Similarity	NPD943	Approved
0.6908	Remote Similarity	NPD2238	Phase 2
0.6899	Remote Similarity	NPD2677	Approved
0.6899	Remote Similarity	NPD2219	Phase 1
0.6899	Remote Similarity	NPD6190	Approved
0.6892	Remote Similarity	NPD3094	Phase 2
0.6882	Remote Similarity	NPD27	Approved
0.6882	Remote Similarity	NPD2489	Approved
0.6875	Remote Similarity	NPD1357	Approved
0.6875	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4584	Approved
0.6871	Remote Similarity	NPD6582	Phase 2
0.6871	Remote Similarity	NPD5327	Phase 3
0.6871	Remote Similarity	NPD6583	Phase 3
0.6864	Remote Similarity	NPD3051	Approved
0.6863	Remote Similarity	NPD6355	Discontinued
0.6863	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD5124	Phase 1
0.6861	Remote Similarity	NPD2342	Discontinued
0.686	Remote Similarity	NPD7804	Clinical (unspecified phase)

Structure

NPC472090 OpenBabel07101718322D 41 44 0 0 0 0 0 0 0 0999 V2000 -1.6936 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 4.8889 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 1.6936 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9275 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 3.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 4.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 0.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 20 2 0 0 0 0 13 32 1 0 0 0 0 14 21 2 0 0 0 0 14 33 1 0 0 0 0 15 22 2 0 0 0 0 15 24 1 0 0 0 0 16 23 2 0 0 0 0 16 25 1 0 0 0 0 17 24 2 0 0 0 0 17 30 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 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 32 2 0 0 0 0 28 36 1 0 0 0 0 29 33 2 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3337988
ZINC

Physicochemical Properties

Molecular Weight:	560.24
ALogP:	-1.3426
MLogP:	4.21
XLogP:	5.694
# Rotatable Bonds:	20
Polar Surface Area:	117.84
# H-Bond Aceptor:	0
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	41

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