NPASS Natural Product

Natural Product: NPC472547

Natural Product ID:	NPC472547
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C29H36O8
Standard InCHIKey:	ZKHBROAKTHLSDB-XMHNGFDVSA-N
Standard InCHI:	InChI=1S/C29H36O8/c1-17-10-9-13-21-27(17,3)25(37-26(33)20-11-7-6-8-12-20)24(32)29(5,34)28(21,4)22(36-18(2)30)14-19-15-23(31)35-16-19/h6-8,10-12,15,21-22,24-25,32,34H,9,13-14,16H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)O)OC(=O)c1ccccc1)C)CC1=CC(=O)OC1
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
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	Whole Plants	Nanning District, Guangxi Province, China	2012-SEP	PMID[25647077]

Biological Activity

Activity Type	# Activity
EC50	1
Others	3

Activity Type	# Activity
Organism	2
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	Inhibition	>	50	%	25211032
NPT2	Others	Unspecified		CC50	=	37800	nM	25282654
NPT164	Organism	Human herpesvirus 4	Human herpesvirus 4	EC50	=	8700	nM	10579870
NPT2	Others	Unspecified		Ratio CC50/EC50	=	4.3		19654408

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 NPC472547 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	204
0.1-0.2	766
0.2-0.3	1559
0.3-0.4	2677
0.4-0.5	4952
0.5-0.6	7447
0.6-0.7	10532
0.7-0.8	2296
0.8-0.85	202
0.85-0.9	153
0.9-0.95	84
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
0.9847	High Similarity	NPC39549
0.9771	High Similarity	NPC472545
0.9771	High Similarity	NPC472551
0.9627	High Similarity	NPC41481
0.9627	High Similarity	NPC472576
0.9627	High Similarity	NPC87448
0.9627	High Similarity	NPC118080
0.9627	High Similarity	NPC97947
0.9627	High Similarity	NPC291599
0.9627	High Similarity	NPC27377
0.9556	High Similarity	NPC34012
0.9556	High Similarity	NPC472546
0.9552	High Similarity	NPC275592
0.9552	High Similarity	NPC97667
0.9552	High Similarity	NPC171207
0.9552	High Similarity	NPC90614
0.9552	High Similarity	NPC100913
0.9489	High Similarity	NPC472556
0.9481	High Similarity	NPC16912
0.9481	High Similarity	NPC224491
0.9416	High Similarity	NPC475759
0.9416	High Similarity	NPC38696
0.9416	High Similarity	NPC470152
0.9416	High Similarity	NPC241951
0.9348	High Similarity	NPC29704
0.9348	High Similarity	NPC96903
0.9348	High Similarity	NPC472575
0.9348	High Similarity	NPC476973
0.9348	High Similarity	NPC158663
0.9348	High Similarity	NPC470159
0.9348	High Similarity	NPC70403
0.9348	High Similarity	NPC471104
0.9348	High Similarity	NPC171525
0.9348	High Similarity	NPC174982
0.9348	High Similarity	NPC472572
0.9348	High Similarity	NPC184817
0.9348	High Similarity	NPC177940
0.9348	High Similarity	NPC472568
0.9348	High Similarity	NPC200471
0.9348	High Similarity	NPC470157
0.9348	High Similarity	NPC469349
0.9348	High Similarity	NPC473088
0.9348	High Similarity	NPC472571
0.9343	High Similarity	NPC163087
0.9343	High Similarity	NPC91703
0.9281	High Similarity	NPC474935
0.9275	High Similarity	NPC476974
0.9275	High Similarity	NPC472570
0.9275	High Similarity	NPC95810
0.9275	High Similarity	NPC25768
0.9275	High Similarity	NPC11685
0.9275	High Similarity	NPC472569
0.9275	High Similarity	NPC70716
0.9275	High Similarity	NPC188865
0.9275	High Similarity	NPC125106
0.9275	High Similarity	NPC57628
0.9275	High Similarity	NPC95265
0.9275	High Similarity	NPC163719
0.9275	High Similarity	NPC475122
0.9275	High Similarity	NPC472573
0.9254	High Similarity	NPC472577
0.9254	High Similarity	NPC195647
0.9254	High Similarity	NPC66761
0.9254	High Similarity	NPC291638
0.9254	High Similarity	NPC17877
0.9214	High Similarity	NPC217918
0.9203	High Similarity	NPC477894
0.9185	High Similarity	NPC472374
0.9185	High Similarity	NPC472372
0.9179	High Similarity	NPC474608
0.9149	High Similarity	NPC471101
0.9149	High Similarity	NPC270590
0.9149	High Similarity	NPC92293
0.9149	High Similarity	NPC476975
0.9149	High Similarity	NPC301556
0.9149	High Similarity	NPC266265
0.9143	High Similarity	NPC473602
0.9137	High Similarity	NPC34943
0.913	High Similarity	NPC192658
0.9124	High Similarity	NPC477904
0.9124	High Similarity	NPC183270
0.9091	High Similarity	NPC472548
0.9085	High Similarity	NPC470245
0.9085	High Similarity	NPC91730
0.9085	High Similarity	NPC473214
0.9078	High Similarity	NPC281717
0.9071	High Similarity	NPC311825
0.9071	High Similarity	NPC127857
0.9071	High Similarity	NPC92867
0.9051	High Similarity	NPC9905
0.9023	High Similarity	NPC147561
0.9021	High Similarity	NPC470153
0.9021	High Similarity	NPC471103
0.9021	High Similarity	NPC197037
0.9014	High Similarity	NPC250046
0.9014	High Similarity	NPC60509
0.9014	High Similarity	NPC473215
0.9014	High Similarity	NPC81698
0.9007	High Similarity	NPC478263
0.9007	High Similarity	NPC20255
0.9007	High Similarity	NPC240115
0.8993	High Similarity	NPC182869
0.8986	High Similarity	NPC473109
0.8986	High Similarity	NPC473085
0.8986	High Similarity	NPC184747
0.8986	High Similarity	NPC476094
0.8986	High Similarity	NPC473081
0.8986	High Similarity	NPC473112
0.8986	High Similarity	NPC211137
0.8986	High Similarity	NPC4341
0.8986	High Similarity	NPC162613
0.8986	High Similarity	NPC473060
0.8986	High Similarity	NPC48017
0.8986	High Similarity	NPC200592
0.8986	High Similarity	NPC87934
0.8986	High Similarity	NPC43241
0.8986	High Similarity	NPC473613
0.8986	High Similarity	NPC147880
0.8986	High Similarity	NPC473758
0.8978	High Similarity	NPC283375
0.8978	High Similarity	NPC183122
0.8971	High Similarity	NPC477896
0.8971	High Similarity	NPC477893
0.8966	High Similarity	NPC472549
0.8958	High Similarity	NPC477905
0.8951	High Similarity	NPC161239
0.8951	High Similarity	NPC7095
0.8951	High Similarity	NPC198455
0.8951	High Similarity	NPC469448
0.8951	High Similarity	NPC165260
0.8951	High Similarity	NPC476173
0.8944	High Similarity	NPC473760
0.8936	High Similarity	NPC478264
0.8936	High Similarity	NPC125882
0.8921	High Similarity	NPC266374
0.8913	High Similarity	NPC475652
0.8913	High Similarity	NPC214550
0.8913	High Similarity	NPC210591
0.8897	High Similarity	NPC48929
0.8897	High Similarity	NPC11588
0.8897	High Similarity	NPC248265
0.8897	High Similarity	NPC134685
0.8897	High Similarity	NPC229545
0.8897	High Similarity	NPC219419
0.8889	High Similarity	NPC80599
0.8889	High Similarity	NPC306799
0.8889	High Similarity	NPC51602
0.8889	High Similarity	NPC469415
0.8889	High Similarity	NPC101043
0.8873	High Similarity	NPC312393
0.8873	High Similarity	NPC209592
0.8873	High Similarity	NPC48599
0.8836	High Similarity	NPC473632
0.8836	High Similarity	NPC469730
0.8836	High Similarity	NPC259144
0.8836	High Similarity	NPC155329
0.8836	High Similarity	NPC132599
0.8836	High Similarity	NPC114357
0.8836	High Similarity	NPC34066
0.8836	High Similarity	NPC473670
0.8836	High Similarity	NPC469422
0.8836	High Similarity	NPC21410
0.8819	High Similarity	NPC303429
0.8819	High Similarity	NPC112216
0.8819	High Similarity	NPC222102
0.8811	High Similarity	NPC132652
0.8811	High Similarity	NPC327031
0.8794	High Similarity	NPC473673
0.8794	High Similarity	NPC475429
0.8794	High Similarity	NPC95449
0.8794	High Similarity	NPC246480
0.8794	High Similarity	NPC191082
0.8794	High Similarity	NPC177340
0.8794	High Similarity	NPC139067
0.8794	High Similarity	NPC147217
0.8794	High Similarity	NPC270498
0.8776	High Similarity	NPC106895
0.8767	High Similarity	NPC472030
0.8767	High Similarity	NPC473414
0.8767	High Similarity	NPC469477
0.8767	High Similarity	NPC472022
0.8767	High Similarity	NPC242262
0.8767	High Similarity	NPC257213
0.8767	High Similarity	NPC265395
0.8767	High Similarity	NPC249471
0.8767	High Similarity	NPC1173
0.8767	High Similarity	NPC472005
0.8767	High Similarity	NPC237549
0.8767	High Similarity	NPC133430
0.8767	High Similarity	NPC256142
0.8767	High Similarity	NPC304876
0.8767	High Similarity	NPC158333
0.875	High Similarity	NPC472394
0.875	High Similarity	NPC238370
0.8732	High Similarity	NPC67777
0.8732	High Similarity	NPC470231
0.8732	High Similarity	NPC51314
0.8722	High Similarity	NPC275576
0.8707	High Similarity	NPC114410
0.8707	High Similarity	NPC112523

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472547 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	683
0.2-0.3	1338
0.3-0.4	2471
0.4-0.5	2349
0.5-0.6	1425
0.6-0.7	611
0.7-0.8	71
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8288	Intermediate Similarity	NPD7236	Approved
0.8133	Intermediate Similarity	NPD7239	Suspended
0.8063	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD8368	Discontinued
0.7888	Intermediate Similarity	NPD7799	Discontinued
0.7879	Intermediate Similarity	NPD8407	Phase 2
0.7784	Intermediate Similarity	NPD8434	Phase 2
0.7687	Intermediate Similarity	NPD2629	Approved
0.7667	Intermediate Similarity	NPD4628	Phase 3
0.7658	Intermediate Similarity	NPD7058	Phase 2
0.7658	Intermediate Similarity	NPD7057	Phase 3
0.7606	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7588	Intermediate Similarity	NPD8435	Approved
0.7588	Intermediate Similarity	NPD8361	Approved
0.7588	Intermediate Similarity	NPD8360	Approved
0.7574	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4198	Discontinued
0.7482	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7469	Intermediate Similarity	NPD8127	Discontinued
0.7464	Intermediate Similarity	NPD7741	Discontinued
0.7448	Intermediate Similarity	NPD7008	Discontinued
0.7434	Intermediate Similarity	NPD8166	Discontinued
0.7415	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.7388	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD5126	Approved
0.7357	Intermediate Similarity	NPD5125	Phase 3
0.733	Intermediate Similarity	NPD8485	Approved
0.732	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD6273	Approved
0.7299	Intermediate Similarity	NPD5951	Approved
0.7279	Intermediate Similarity	NPD3764	Approved
0.7273	Intermediate Similarity	NPD6190	Approved
0.7267	Intermediate Similarity	NPD8150	Discontinued
0.7259	Intermediate Similarity	NPD4141	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD37	Approved
0.7239	Intermediate Similarity	NPD2182	Approved
0.723	Intermediate Similarity	NPD7961	Discontinued
0.7222	Intermediate Similarity	NPD4966	Approved
0.7222	Intermediate Similarity	NPD4965	Approved
0.7222	Intermediate Similarity	NPD4967	Phase 2
0.7209	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD8486	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD7819	Suspended
0.7202	Intermediate Similarity	NPD5844	Phase 1
0.7183	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD7075	Discontinued
0.7174	Intermediate Similarity	NPD690	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD6234	Discontinued
0.7125	Intermediate Similarity	NPD4380	Phase 2
0.7125	Intermediate Similarity	NPD6599	Discontinued
0.7117	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7163	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD7473	Discontinued
0.7076	Intermediate Similarity	NPD6765	Approved
0.7076	Intermediate Similarity	NPD6764	Approved
0.7063	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD7458	Discontinued
0.7041	Intermediate Similarity	NPD7228	Approved
0.7037	Intermediate Similarity	NPD6801	Discontinued
0.7029	Intermediate Similarity	NPD7094	Approved
0.7029	Intermediate Similarity	NPD6858	Approved
0.7025	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD230	Phase 1
0.702	Intermediate Similarity	NPD6355	Discontinued
0.7014	Intermediate Similarity	NPD6287	Discontinued
0.7013	Intermediate Similarity	NPD7266	Discontinued
0.7013	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6232	Discontinued
0.7	Intermediate Similarity	NPD6663	Approved
0.6994	Remote Similarity	NPD5761	Phase 2
0.6994	Remote Similarity	NPD8313	Approved
0.6994	Remote Similarity	NPD8312	Approved
0.6994	Remote Similarity	NPD5760	Phase 2
0.6987	Remote Similarity	NPD7003	Approved
0.6987	Remote Similarity	NPD3750	Approved
0.6985	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6977	Remote Similarity	NPD6559	Discontinued
0.6977	Remote Similarity	NPD7685	Pre-registration
0.6959	Remote Similarity	NPD5736	Approved
0.6957	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD5402	Approved
0.6951	Remote Similarity	NPD3817	Phase 2
0.694	Remote Similarity	NPD164	Approved
0.6937	Remote Similarity	NPD5403	Approved
0.6934	Remote Similarity	NPD2067	Discontinued
0.6923	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD5401	Approved
0.6918	Remote Similarity	NPD2532	Approved
0.6918	Remote Similarity	NPD2533	Approved
0.6918	Remote Similarity	NPD2534	Approved
0.6914	Remote Similarity	NPD6784	Approved
0.6914	Remote Similarity	NPD6785	Approved
0.6903	Remote Similarity	NPD2346	Discontinued
0.6903	Remote Similarity	NPD5762	Approved
0.6903	Remote Similarity	NPD5763	Approved
0.6902	Remote Similarity	NPD7497	Discontinued
0.6901	Remote Similarity	NPD7610	Discontinued
0.6894	Remote Similarity	NPD1238	Approved
0.6893	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.689	Remote Similarity	NPD8455	Phase 2
0.689	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD3748	Approved
0.6879	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD4110	Phase 3
0.6879	Remote Similarity	NPD7240	Approved
0.6878	Remote Similarity	NPD8462	Phase 1
0.6867	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD1929	Approved
0.6866	Remote Similarity	NPD1930	Approved
0.6866	Remote Similarity	NPD6647	Phase 2
0.6866	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD6010	Discontinued
0.6855	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD6799	Approved
0.6853	Remote Similarity	NPD9545	Approved
0.6852	Remote Similarity	NPD3226	Approved
0.6845	Remote Similarity	NPD7199	Phase 2
0.6842	Remote Similarity	NPD3818	Discontinued
0.6839	Remote Similarity	NPD2438	Suspended
0.6839	Remote Similarity	NPD2935	Discontinued
0.6838	Remote Similarity	NPD6685	Approved
0.6835	Remote Similarity	NPD1609	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD1934	Approved
0.6826	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6807	Remote Similarity	NPD7768	Phase 2
0.6795	Remote Similarity	NPD6004	Phase 3
0.6795	Remote Similarity	NPD6005	Phase 3
0.6795	Remote Similarity	NPD6002	Phase 3
0.6795	Remote Similarity	NPD6006	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD6003	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD6686	Approved
0.6786	Remote Similarity	NPD5494	Approved
0.6781	Remote Similarity	NPD4806	Approved
0.6781	Remote Similarity	NPD4807	Approved
0.6774	Remote Similarity	NPD2799	Discontinued
0.6774	Remote Similarity	NPD7305	Phase 1
0.677	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD7411	Suspended
0.6767	Remote Similarity	NPD2066	Phase 3
0.6763	Remote Similarity	NPD7074	Phase 3
0.6759	Remote Similarity	NPD5305	Approved
0.6759	Remote Similarity	NPD5306	Approved
0.6755	Remote Similarity	NPD7095	Approved
0.6752	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD8404	Phase 2
0.6732	Remote Similarity	NPD4140	Approved
0.6731	Remote Similarity	NPD6099	Approved
0.6731	Remote Similarity	NPD5405	Approved
0.6731	Remote Similarity	NPD6100	Approved
0.6731	Remote Similarity	NPD5406	Approved
0.6731	Remote Similarity	NPD5408	Approved
0.6731	Remote Similarity	NPD5404	Approved
0.6725	Remote Similarity	NPD6166	Phase 2
0.6725	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6725	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6724	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD2313	Discontinued
0.6711	Remote Similarity	NPD6798	Discontinued
0.671	Remote Similarity	NPD7097	Phase 1
0.6708	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD7028	Phase 2
0.6705	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7054	Approved
0.6691	Remote Similarity	NPD1237	Approved
0.6691	Remote Similarity	NPD5909	Discontinued
0.6689	Remote Similarity	NPD6832	Phase 2
0.6687	Remote Similarity	NPD1465	Phase 2
0.6684	Remote Similarity	NPD8320	Phase 1
0.6684	Remote Similarity	NPD8319	Approved
0.6667	Remote Similarity	NPD7033	Discontinued
0.6667	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8032	Phase 2
0.6667	Remote Similarity	NPD7472	Approved
0.6667	Remote Similarity	NPD7714	Approved
0.6667	Remote Similarity	NPD6085	Phase 2
0.6667	Remote Similarity	NPD6233	Phase 2
0.6667	Remote Similarity	NPD4308	Phase 3
0.6667	Remote Similarity	NPD7715	Approved
0.6648	Remote Similarity	NPD6534	Approved
0.6648	Remote Similarity	NPD6535	Approved
0.6645	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD6653	Approved
0.6644	Remote Similarity	NPD2932	Approved
0.6644	Remote Similarity	NPD1283	Approved
0.6643	Remote Similarity	NPD7115	Discovery
0.6642	Remote Similarity	NPD5048	Discontinued
0.6631	Remote Similarity	NPD7435	Discontinued
0.663	Remote Similarity	NPD7700	Phase 2

Structure

NPC472547 OpenBabel07101719252D 37 40 0 0 1 0 0 0 0 0999 V2000 3.3796 -0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1273 -1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 0.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3221 -2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8847 -0.4706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4035 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 0.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6898 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5347 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0119 -2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 2.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 0.8449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 0.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -1.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 4 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 27 1 0 0 0 0 18 30 2 0 0 0 0 18 36 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 6 0 0 0 21 28 1 0 0 0 0 22 14 1 1 0 0 0 22 28 1 0 0 0 0 22 36 1 0 0 0 0 23 31 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 1 0 0 0 24 32 1 0 0 0 0 25 27 1 6 0 0 0 25 37 1 0 0 0 0 26 33 2 0 0 0 0 26 37 1 0 0 0 0 27 3 1 6 0 0 0 28 29 1 6 0 0 0 29 5 1 6 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3577075
ZINC

Physicochemical Properties

Molecular Weight:	512.24
ALogP:	0.8978
MLogP:	3.77
XLogP:	4.852
# Rotatable Bonds:	15
Polar Surface Area:	119.36
# H-Bond Aceptor:	8
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	37

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