NPASS Natural Product

Natural Product: NPC240115

Natural Product ID:	NPC240115
Common Name:	Tasumatrol G
IUPAC Name:
Synonyms:	tasumatrol G
Molecular Formula:	C33H42O12
Standard InCHIKey:	LCDWFTPHRBHOQJ-KNIUGVHDSA-N
Standard InCHI:	InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)40)24(16)25(38)27(44-19(4)36)31(7)22(42-17(2)34)13-23(43-18(3)35)33(15-41-28(32)26(31)33)45-29(39)20-11-9-8-10-12-20/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(CO[C@@H]3[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)O)C)O)C(O)(C)C)OC(=O)c1ccccc1)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
NPO11554	Taxus sumatrana	Species	Taxaceae	Eukaryota				PMID[15679325]
NPO11554	Taxus sumatrana	Species	Taxaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Cell Line	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT376	Cell Line	A498	Homo sapiens	Inhibition	=	15.3	%	15679325
NPT405	Cell Line	NCI-H226	Homo sapiens	Inhibition	=	78.9	%	15679325
NPT81	Cell Line	A549	Homo sapiens	Inhibition	=	24.1	%	15679325
NPT306	Cell Line	PC-3	Homo sapiens	Inhibition	=	58.9	%	15679325

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 NPC240115 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	205
0.1-0.2	813
0.2-0.3	1685
0.3-0.4	2933
0.4-0.5	5780
0.5-0.6	7929
0.6-0.7	9839
0.7-0.8	1337
0.8-0.85	161
0.85-0.9	137
0.9-0.95	62
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.9854	High Similarity	NPC34943
0.9712	High Similarity	NPC20255
0.9708	High Similarity	NPC192658
0.964	High Similarity	NPC311825
0.964	High Similarity	NPC125882
0.964	High Similarity	NPC92867
0.9562	High Similarity	NPC87934
0.9562	High Similarity	NPC162613
0.9489	High Similarity	NPC9905
0.9366	High Similarity	NPC473760
0.9296	High Similarity	NPC312393
0.9296	High Similarity	NPC209592
0.9296	High Similarity	NPC48599
0.922	High Similarity	NPC95449
0.9214	High Similarity	NPC291599
0.9214	High Similarity	NPC87448
0.9214	High Similarity	NPC27377
0.9214	High Similarity	NPC97947
0.9214	High Similarity	NPC266374
0.9214	High Similarity	NPC472576
0.9214	High Similarity	NPC118080
0.9214	High Similarity	NPC41481
0.9214	High Similarity	NPC16912
0.9143	High Similarity	NPC97667
0.9143	High Similarity	NPC275592
0.9143	High Similarity	NPC100913
0.9143	High Similarity	NPC171207
0.9143	High Similarity	NPC90614
0.9103	High Similarity	NPC31829
0.9091	High Similarity	NPC476973
0.9091	High Similarity	NPC473088
0.9091	High Similarity	NPC29704
0.9091	High Similarity	NPC174982
0.9091	High Similarity	NPC472572
0.9091	High Similarity	NPC184817
0.9091	High Similarity	NPC471104
0.9091	High Similarity	NPC70403
0.9091	High Similarity	NPC177940
0.9091	High Similarity	NPC470159
0.9091	High Similarity	NPC472575
0.9091	High Similarity	NPC472571
0.9091	High Similarity	NPC472568
0.9091	High Similarity	NPC158663
0.9091	High Similarity	NPC171525
0.9091	High Similarity	NPC470157
0.9091	High Similarity	NPC200471
0.9091	High Similarity	NPC469349
0.9091	High Similarity	NPC96903
0.9048	High Similarity	NPC471135
0.9028	High Similarity	NPC478263
0.9028	High Similarity	NPC473602
0.9021	High Similarity	NPC25768
0.9021	High Similarity	NPC470152
0.9021	High Similarity	NPC472569
0.9021	High Similarity	NPC95265
0.9021	High Similarity	NPC472573
0.9021	High Similarity	NPC70716
0.9021	High Similarity	NPC188865
0.9021	High Similarity	NPC125106
0.9021	High Similarity	NPC95810
0.9021	High Similarity	NPC472570
0.9021	High Similarity	NPC475759
0.9021	High Similarity	NPC57628
0.9021	High Similarity	NPC475122
0.9021	High Similarity	NPC241951
0.9021	High Similarity	NPC11685
0.9021	High Similarity	NPC163719
0.9021	High Similarity	NPC476974
0.9014	High Similarity	NPC34012
0.9007	High Similarity	NPC472547
0.8966	High Similarity	NPC327031
0.8958	High Similarity	NPC472556
0.8958	High Similarity	NPC478264
0.8951	High Similarity	NPC163087
0.8926	High Similarity	NPC475548
0.8926	High Similarity	NPC475638
0.8926	High Similarity	NPC290683
0.8912	High Similarity	NPC470153
0.8904	High Similarity	NPC92293
0.8904	High Similarity	NPC266265
0.8904	High Similarity	NPC471101
0.8904	High Similarity	NPC476975
0.8904	High Similarity	NPC270590
0.8904	High Similarity	NPC301556
0.8897	High Similarity	NPC474935
0.8889	High Similarity	NPC38696
0.8867	High Similarity	NPC322048
0.8867	High Similarity	NPC318447
0.8865	High Similarity	NPC39549
0.8859	High Similarity	NPC473632
0.8859	High Similarity	NPC469730
0.8859	High Similarity	NPC132599
0.8859	High Similarity	NPC473611
0.8857	High Similarity	NPC472577
0.8857	High Similarity	NPC195647
0.8857	High Similarity	NPC291638
0.8857	High Similarity	NPC17877
0.8857	High Similarity	NPC66761
0.8851	High Similarity	NPC469647
0.8851	High Similarity	NPC233581
0.8851	High Similarity	NPC283875
0.8851	High Similarity	NPC145649
0.8851	High Similarity	NPC138641
0.8851	High Similarity	NPC22571
0.8851	High Similarity	NPC469648
0.8844	High Similarity	NPC470245
0.8844	High Similarity	NPC476173
0.8844	High Similarity	NPC473214
0.8836	High Similarity	NPC132652
0.8836	High Similarity	NPC281717
0.8819	High Similarity	NPC131966
0.8819	High Similarity	NPC191387
0.88	High Similarity	NPC11410
0.88	High Similarity	NPC326235
0.88	High Similarity	NPC323001
0.8794	High Similarity	NPC472545
0.8794	High Similarity	NPC472551
0.8786	High Similarity	NPC474608
0.8776	High Similarity	NPC473215
0.8766	High Similarity	NPC471134
0.8759	High Similarity	NPC58061
0.875	High Similarity	NPC471138
0.875	High Similarity	NPC326328
0.875	High Similarity	NPC472546
0.875	High Similarity	NPC309991
0.875	High Similarity	NPC323356
0.8741	High Similarity	NPC473060
0.8741	High Similarity	NPC43241
0.8741	High Similarity	NPC473758
0.8741	High Similarity	NPC147880
0.8741	High Similarity	NPC200592
0.8741	High Similarity	NPC473112
0.8741	High Similarity	NPC473085
0.8741	High Similarity	NPC48017
0.8741	High Similarity	NPC4341
0.8741	High Similarity	NPC476094
0.8741	High Similarity	NPC473109
0.8741	High Similarity	NPC473081
0.8741	High Similarity	NPC473613
0.8741	High Similarity	NPC211137
0.8741	High Similarity	NPC184747
0.8733	High Similarity	NPC251139
0.8723	High Similarity	NPC200154
0.869	High Similarity	NPC91703
0.869	High Similarity	NPC477894
0.8684	High Similarity	NPC319404
0.8681	High Similarity	NPC224491
0.8675	High Similarity	NPC70344
0.8671	High Similarity	NPC473301
0.8671	High Similarity	NPC214550
0.8671	High Similarity	NPC475652
0.8671	High Similarity	NPC210591
0.8662	High Similarity	NPC472374
0.8662	High Similarity	NPC472372
0.8658	High Similarity	NPC472398
0.8658	High Similarity	NPC51602
0.8658	High Similarity	NPC469415
0.8658	High Similarity	NPC471103
0.8652	High Similarity	NPC28836
0.8649	High Similarity	NPC76103
0.8621	High Similarity	NPC140021
0.8609	High Similarity	NPC34066
0.8609	High Similarity	NPC473670
0.8609	High Similarity	NPC21410
0.8609	High Similarity	NPC469422
0.8601	High Similarity	NPC183122
0.8601	High Similarity	NPC283375
0.86	High Similarity	NPC472548
0.86	High Similarity	NPC477905
0.8592	High Similarity	NPC477893
0.8592	High Similarity	NPC477896
0.8591	High Similarity	NPC222102
0.8591	High Similarity	NPC303429
0.8582	High Similarity	NPC472248
0.8581	High Similarity	NPC217918
0.8571	High Similarity	NPC476077
0.8562	High Similarity	NPC177340
0.8562	High Similarity	NPC475429
0.8562	High Similarity	NPC270498
0.8562	High Similarity	NPC139067
0.8562	High Similarity	NPC191082
0.8562	High Similarity	NPC147217
0.8562	High Similarity	NPC246480
0.8562	High Similarity	NPC473673
0.8553	High Similarity	NPC106895
0.8543	High Similarity	NPC472658
0.8543	High Similarity	NPC472657
0.854	High Similarity	NPC284022
0.8533	High Similarity	NPC197037
0.8533	High Similarity	NPC96308
0.8521	High Similarity	NPC298547
0.8521	High Similarity	NPC134937
0.8521	High Similarity	NPC311492
0.8521	High Similarity	NPC324898
0.8516	High Similarity	NPC478124
0.8516	High Similarity	NPC477188
0.8516	High Similarity	NPC477190
0.8516	High Similarity	NPC43304
0.8511	High Similarity	NPC233860
0.8511	High Similarity	NPC233692

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC240115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	704
0.2-0.3	1455
0.3-0.4	2588
0.4-0.5	2374
0.5-0.6	1349
0.6-0.7	440
0.7-0.8	43
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7902	Intermediate Similarity	NPD6007	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD7236	Approved
0.7818	Intermediate Similarity	NPD7799	Discontinued
0.7707	Intermediate Similarity	NPD7239	Suspended
0.7665	Intermediate Similarity	NPD8470	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7616	Intermediate Similarity	NPD8434	Phase 2
0.7602	Intermediate Similarity	NPD8407	Phase 2
0.7529	Intermediate Similarity	NPD8368	Discontinued
0.7482	Intermediate Similarity	NPD2629	Approved
0.7457	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7394	Intermediate Similarity	NPD7741	Discontinued
0.7372	Intermediate Similarity	NPD4628	Phase 3
0.7351	Intermediate Similarity	NPD7966	Clinical (unspecified phase)
0.733	Intermediate Similarity	NPD8361	Approved
0.733	Intermediate Similarity	NPD8360	Approved
0.7273	Intermediate Similarity	NPD7058	Phase 2
0.7273	Intermediate Similarity	NPD7057	Phase 3
0.7232	Intermediate Similarity	NPD8435	Approved
0.7202	Intermediate Similarity	NPD8127	Discontinued
0.7194	Intermediate Similarity	NPD2181	Clinical (unspecified phase)
0.7119	Intermediate Similarity	NPD8424	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD6190	Approved
0.7105	Intermediate Similarity	NPD3764	Approved
0.7088	Intermediate Similarity	NPD8485	Approved
0.707	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6002	Phase 3
0.707	Intermediate Similarity	NPD6004	Phase 3
0.707	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD6005	Phase 3
0.7066	Intermediate Similarity	NPD4965	Approved
0.7066	Intermediate Similarity	NPD4966	Approved
0.7066	Intermediate Similarity	NPD4967	Phase 2
0.705	Intermediate Similarity	NPD6831	Clinical (unspecified phase)
0.7048	Intermediate Similarity	NPD5761	Phase 2
0.7048	Intermediate Similarity	NPD5760	Phase 2
0.7044	Intermediate Similarity	NPD8166	Discontinued
0.7039	Intermediate Similarity	NPD7008	Discontinued
0.7037	Intermediate Similarity	NPD6273	Approved
0.7029	Intermediate Similarity	NPD7685	Pre-registration
0.7022	Intermediate Similarity	NPD8150	Discontinued
0.7007	Intermediate Similarity	NPD7457	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7274	Clinical (unspecified phase)
0.6988	Remote Similarity	NPD37	Approved
0.6982	Remote Similarity	NPD6234	Discontinued
0.6973	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6954	Remote Similarity	NPD5844	Phase 1
0.6948	Remote Similarity	NPD6663	Approved
0.6948	Remote Similarity	NPD7961	Discontinued
0.6946	Remote Similarity	NPD7819	Suspended
0.6944	Remote Similarity	NPD4198	Discontinued
0.6939	Remote Similarity	NPD5125	Phase 3
0.6939	Remote Similarity	NPD5126	Approved
0.6932	Remote Similarity	NPD6765	Approved
0.6932	Remote Similarity	NPD6764	Approved
0.6929	Remote Similarity	NPD2182	Approved
0.6923	Remote Similarity	NPD7075	Discontinued
0.6909	Remote Similarity	NPD6591	Clinical (unspecified phase)
0.6897	Remote Similarity	NPD7228	Approved
0.6875	Remote Similarity	NPD5951	Approved
0.6875	Remote Similarity	NPD690	Clinical (unspecified phase)
0.6868	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD4380	Phase 2
0.6864	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6862	Remote Similarity	NPD7497	Discontinued
0.6859	Remote Similarity	NPD230	Phase 1
0.6845	Remote Similarity	NPD7096	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD6647	Phase 2
0.6805	Remote Similarity	NPD5402	Approved
0.6802	Remote Similarity	NPD7199	Phase 2
0.6797	Remote Similarity	NPD5736	Approved
0.6792	Remote Similarity	NPD2935	Discontinued
0.6786	Remote Similarity	NPD6801	Discontinued
0.6786	Remote Similarity	NPD6685	Approved
0.6778	Remote Similarity	NPD6784	Approved
0.6778	Remote Similarity	NPD6785	Approved
0.6768	Remote Similarity	NPD2533	Approved
0.6768	Remote Similarity	NPD2532	Approved
0.6768	Remote Similarity	NPD2534	Approved
0.6766	Remote Similarity	NPD6599	Discontinued
0.676	Remote Similarity	NPD8313	Approved
0.676	Remote Similarity	NPD8312	Approved
0.6753	Remote Similarity	NPD8462	Phase 1
0.6752	Remote Similarity	NPD6355	Discontinued
0.675	Remote Similarity	NPD5763	Approved
0.675	Remote Similarity	NPD7266	Discontinued
0.675	Remote Similarity	NPD5762	Approved
0.6743	Remote Similarity	NPD7473	Discontinued
0.6742	Remote Similarity	NPD6559	Discontinued
0.6732	Remote Similarity	NPD5740	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD6085	Phase 2
0.6713	Remote Similarity	NPD4141	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD6653	Approved
0.6707	Remote Similarity	NPD7458	Discontinued
0.6707	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD3818	Discontinued
0.6689	Remote Similarity	NPD9545	Approved
0.6687	Remote Similarity	NPD5403	Approved
0.6687	Remote Similarity	NPD7137	Phase 2
0.6685	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6232	Discontinued
0.6667	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD8389	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7768	Phase 2
0.6667	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7240	Approved
0.6647	Remote Similarity	NPD5494	Approved
0.6647	Remote Similarity	NPD8455	Phase 2
0.6647	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7702	Clinical (unspecified phase)
0.6643	Remote Similarity	NPD164	Approved
0.6629	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6627	Remote Similarity	NPD7314	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD7003	Approved
0.6626	Remote Similarity	NPD3750	Approved
0.6625	Remote Similarity	NPD7305	Phase 1
0.6625	Remote Similarity	NPD2799	Discontinued
0.6623	Remote Similarity	NPD4807	Approved
0.6623	Remote Similarity	NPD4806	Approved
0.6623	Remote Similarity	NPD6287	Discontinued
0.6621	Remote Similarity	NPD7094	Approved
0.6621	Remote Similarity	NPD6858	Approved
0.6616	Remote Similarity	NPD8404	Phase 2
0.6608	Remote Similarity	NPD3817	Phase 2
0.6608	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD6799	Approved
0.6605	Remote Similarity	NPD970	Clinical (unspecified phase)
0.66	Remote Similarity	NPD7163	Clinical (unspecified phase)
0.66	Remote Similarity	NPD5306	Approved
0.66	Remote Similarity	NPD5305	Approved
0.6594	Remote Similarity	NPD1238	Approved
0.659	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6588	Remote Similarity	NPD1934	Approved
0.6587	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD1931	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD1929	Approved
0.6571	Remote Similarity	NPD5738	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD5765	Approved
0.6571	Remote Similarity	NPD1930	Approved
0.657	Remote Similarity	NPD3882	Suspended
0.6568	Remote Similarity	NPD7028	Phase 2
0.6566	Remote Similarity	NPD5401	Approved
0.6552	Remote Similarity	NPD6912	Phase 3
0.6536	Remote Similarity	NPD7074	Phase 3
0.6529	Remote Similarity	NPD7411	Suspended
0.6528	Remote Similarity	NPD2067	Discontinued
0.6525	Remote Similarity	NPD1237	Approved
0.6524	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD2575	Approved
0.6524	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD4110	Phase 3
0.651	Remote Similarity	NPD7610	Discontinued
0.6509	Remote Similarity	NPD3226	Approved
0.6508	Remote Similarity	NPD7700	Phase 2
0.6508	Remote Similarity	NPD7699	Phase 2
0.6497	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.6497	Remote Similarity	NPD6166	Phase 2
0.6481	Remote Similarity	NPD2438	Suspended
0.648	Remote Similarity	NPD7054	Approved
0.6479	Remote Similarity	NPD5048	Discontinued
0.6478	Remote Similarity	NPD4140	Approved
0.6477	Remote Similarity	NPD8319	Approved
0.6477	Remote Similarity	NPD8320	Phase 1
0.6474	Remote Similarity	NPD3664	Approved
0.6474	Remote Similarity	NPD3661	Approved
0.6474	Remote Similarity	NPD5204	Approved
0.6474	Remote Similarity	NPD3662	Phase 3
0.6474	Remote Similarity	NPD3663	Approved
0.6456	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD2801	Approved
0.6453	Remote Similarity	NPD1465	Phase 2
0.6452	Remote Similarity	NPD3094	Phase 2
0.6447	Remote Similarity	NPD4136	Approved
0.6447	Remote Similarity	NPD4135	Approved
0.6447	Remote Similarity	NPD4106	Approved
0.6444	Remote Similarity	NPD7472	Approved
0.6442	Remote Similarity	NPD2346	Discontinued
0.6438	Remote Similarity	NPD969	Suspended
0.6438	Remote Similarity	NPD5735	Approved
0.6436	Remote Similarity	NPD6534	Approved
0.6436	Remote Similarity	NPD6535	Approved
0.6434	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6433	Remote Similarity	NPD6832	Phase 2
0.6432	Remote Similarity	NPD7930	Approved
0.6429	Remote Similarity	NPD7808	Phase 3
0.6429	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD7435	Discontinued
0.642	Remote Similarity	NPD3748	Approved
0.642	Remote Similarity	NPD7033	Discontinued
0.6415	Remote Similarity	NPD8032	Phase 2
0.6415	Remote Similarity	NPD7715	Approved
0.6415	Remote Similarity	NPD6233	Phase 2

Structure

CID240115 OpenBabel06191716042D 45 49 0 0 1 0 0 0 0 0999 V2000 -4.3335 -0.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0275 4.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 3.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 3.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 3.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 -0.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 -0.3733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 4.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 3.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -1.2297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9395 2.8613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3847 2.3703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6823 0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 1.3453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7078 1.4550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3675 2.1566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8825 0.4704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0146 1.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 2.2055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7612 -0.0070 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2826 1.5932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4886 5.4495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 4.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 2.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 -2.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9367 1.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 1.6687 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 -1.4558 3.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 2.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 3.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 34 2 0 0 0 0 17 42 1 0 0 0 0 18 35 2 0 0 0 0 18 43 1 0 0 0 0 19 36 2 0 0 0 0 19 44 1 0 0 0 0 20 29 1 0 0 0 0 21 37 1 6 0 0 0 22 31 1 1 0 0 0 22 42 1 0 0 0 0 23 33 1 6 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 1 0 0 0 26 28 1 0 0 0 0 26 31 1 1 0 0 0 26 33 1 0 0 0 0 27 31 1 6 0 0 0 27 44 1 0 0 0 0 28 32 1 6 0 0 0 28 41 1 0 0 0 0 29 39 2 0 0 0 0 29 45 1 0 0 0 0 30 40 1 0 0 0 0 31 7 1 1 0 0 0 32 30 1 1 0 0 0 33 45 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21574273
ChEMBL	CHEMBL509227
ZINC

Physicochemical Properties

Molecular Weight:	630.27
ALogP:	-1.4902
MLogP:	3.77
XLogP:	2.54
# Rotatable Bonds:	20
Polar Surface Area:	175.12
# H-Bond Aceptor:	12
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	45

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