NPASS Natural Product

Natural Product: NPC475119

Natural Product ID:	NPC475119
Common Name:	Acacic Acid Lactone 3-O-Beta-D-Xylopyranosyl(1->2)-Alpha-L-Arabinopyranosyl(1->6)-[Beta-D-Glucopyranosyl(1->2)]-Beta-D-Glucopyranoside
IUPAC Name:	(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C52H84O23
Standard InCHIKey:	CFILEMBUCDXWDF-DPYXFEIXSA-N
Standard InCHI:	InChI=1S/C52H84O23/c1-47(2)14-22-21-8-9-28-49(5)12-11-31(48(3,4)27(49)10-13-50(28,6)51(21,7)15-30(57)52(22,46(66)67)16-29(47)56)73-45-41(75-43-39(65)36(62)34(60)25(17-53)71-43)37(63)35(61)26(72-45)20-70-44-40(33(59)24(55)19-69-44)74-42-38(64)32(58)23(54)18-68-42/h8,22-45,53-65H,9-20H2,1-7H3,(H,66,67)/t22-,23+,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)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
NPO3615	Acacia concinna	Species	Fabaceae	Eukaryota	fruits	Myanmar		PMID[11141109]

Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT453	Cell Line	HT-1080	Homo sapiens	ED50	>	100	ug/ml	17970593

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 NPC475119 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	187
0.1-0.2	1004
0.2-0.3	3139
0.3-0.4	5871
0.4-0.5	9143
0.5-0.6	5479
0.6-0.7	3605
0.7-0.8	1663
0.8-0.85	306
0.85-0.9	179
0.9-0.95	164
0.95-1	149

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC473824
0.9907	High Similarity	NPC291903
0.9907	High Similarity	NPC288205
0.9907	High Similarity	NPC26626
0.9907	High Similarity	NPC75287
0.9907	High Similarity	NPC305267
0.9907	High Similarity	NPC476992
0.9907	High Similarity	NPC51465
0.9907	High Similarity	NPC37134
0.9817	High Similarity	NPC207738
0.9815	High Similarity	NPC475514
0.9815	High Similarity	NPC191827
0.9815	High Similarity	NPC69811
0.9815	High Similarity	NPC309223
0.9815	High Similarity	NPC102505
0.9815	High Similarity	NPC286457
0.9815	High Similarity	NPC33012
0.9815	High Similarity	NPC123522
0.9815	High Similarity	NPC104137
0.9815	High Similarity	NPC473452
0.9815	High Similarity	NPC8524
0.9815	High Similarity	NPC475209
0.9815	High Similarity	NPC470876
0.9815	High Similarity	NPC85154
0.9815	High Similarity	NPC220160
0.9815	High Similarity	NPC300419
0.9813	High Similarity	NPC475486
0.9813	High Similarity	NPC164389
0.9725	High Similarity	NPC232237
0.9725	High Similarity	NPC105800
0.9725	High Similarity	NPC237191
0.9725	High Similarity	NPC473459
0.9722	High Similarity	NPC471384
0.9722	High Similarity	NPC161674
0.972	High Similarity	NPC473826
0.972	High Similarity	NPC46665
0.972	High Similarity	NPC241909
0.972	High Similarity	NPC475287
0.972	High Similarity	NPC174720
0.972	High Similarity	NPC475467
0.972	High Similarity	NPC323341
0.972	High Similarity	NPC133818
0.972	High Similarity	NPC151543
0.972	High Similarity	NPC309714
0.972	High Similarity	NPC166422
0.972	High Similarity	NPC114287
0.972	High Similarity	NPC295823
0.972	High Similarity	NPC114304
0.972	High Similarity	NPC155410
0.972	High Similarity	NPC251263
0.972	High Similarity	NPC219180
0.972	High Similarity	NPC192600
0.9636	High Similarity	NPC471577
0.9636	High Similarity	NPC473386
0.9636	High Similarity	NPC135849
0.9636	High Similarity	NPC25663
0.9636	High Similarity	NPC51564
0.9633	High Similarity	NPC110633
0.9633	High Similarity	NPC136768
0.9633	High Similarity	NPC323359
0.9633	High Similarity	NPC148417
0.9633	High Similarity	NPC471580
0.9633	High Similarity	NPC68175
0.963	High Similarity	NPC70809
0.963	High Similarity	NPC67857
0.963	High Similarity	NPC60557
0.963	High Similarity	NPC57484
0.963	High Similarity	NPC204414
0.963	High Similarity	NPC161717
0.963	High Similarity	NPC250247
0.963	High Similarity	NPC471385
0.963	High Similarity	NPC294453
0.963	High Similarity	NPC54636
0.963	High Similarity	NPC309907
0.963	High Similarity	NPC224381
0.963	High Similarity	NPC473714
0.963	High Similarity	NPC471550
0.963	High Similarity	NPC100639
0.963	High Similarity	NPC476068
0.963	High Similarity	NPC305981
0.963	High Similarity	NPC298034
0.963	High Similarity	NPC41061
0.963	High Similarity	NPC236638
0.963	High Similarity	NPC79643
0.963	High Similarity	NPC119592
0.963	High Similarity	NPC76972
0.963	High Similarity	NPC123199
0.963	High Similarity	NPC261506
0.963	High Similarity	NPC43550
0.963	High Similarity	NPC227551
0.963	High Similarity	NPC293330
0.963	High Similarity	NPC65105
0.963	High Similarity	NPC71065
0.963	High Similarity	NPC202828
0.963	High Similarity	NPC4328
0.963	High Similarity	NPC475140
0.963	High Similarity	NPC475160
0.963	High Similarity	NPC469782
0.9626	High Similarity	NPC104400
0.9626	High Similarity	NPC471383
0.9626	High Similarity	NPC104071
0.9626	High Similarity	NPC324875
0.9626	High Similarity	NPC276093
0.9626	High Similarity	NPC109079
0.9626	High Similarity	NPC79718
0.9626	High Similarity	NPC475504
0.9626	High Similarity	NPC292677
0.9626	High Similarity	NPC101744
0.9626	High Similarity	NPC473373
0.9626	High Similarity	NPC80843
0.9626	High Similarity	NPC1046
0.9626	High Similarity	NPC10320
0.9626	High Similarity	NPC139044
0.9626	High Similarity	NPC257468
0.9626	High Similarity	NPC469946
0.9626	High Similarity	NPC102439
0.9626	High Similarity	NPC475516
0.9554	High Similarity	NPC10607
0.9554	High Similarity	NPC80986
0.9554	High Similarity	NPC4749
0.9554	High Similarity	NPC236870
0.9554	High Similarity	NPC475591
0.9554	High Similarity	NPC187290
0.9554	High Similarity	NPC21691
0.955	High Similarity	NPC142151
0.955	High Similarity	NPC267694
0.955	High Similarity	NPC473645
0.955	High Similarity	NPC110385
0.955	High Similarity	NPC144644
0.955	High Similarity	NPC37860
0.955	High Similarity	NPC153673
0.955	High Similarity	NPC476991
0.9545	High Similarity	NPC470514
0.9545	High Similarity	NPC36831
0.9545	High Similarity	NPC470513
0.9541	High Similarity	NPC58448
0.9541	High Similarity	NPC160415
0.9537	High Similarity	NPC134835
0.9537	High Similarity	NPC473343
0.9537	High Similarity	NPC258885
0.9537	High Similarity	NPC475208
0.9537	High Similarity	NPC150400
0.9537	High Similarity	NPC124296
0.9537	High Similarity	NPC96641
0.9537	High Similarity	NPC163183
0.9537	High Similarity	NPC238935
0.9537	High Similarity	NPC73318
0.9533	High Similarity	NPC31839
0.9533	High Similarity	NPC164419
0.9469	High Similarity	NPC258617
0.9469	High Similarity	NPC302543
0.9469	High Similarity	NPC283417
0.9469	High Similarity	NPC200049
0.9469	High Similarity	NPC257211
0.9464	High Similarity	NPC62725
0.9464	High Similarity	NPC68767
0.9464	High Similarity	NPC297263
0.9464	High Similarity	NPC11242
0.9464	High Similarity	NPC171544
0.9464	High Similarity	NPC223301
0.9464	High Similarity	NPC114484
0.9464	High Similarity	NPC301449
0.9464	High Similarity	NPC31838
0.9464	High Similarity	NPC187618
0.9464	High Similarity	NPC302887
0.9464	High Similarity	NPC22956
0.9464	High Similarity	NPC293031
0.9464	High Similarity	NPC159309
0.9464	High Similarity	NPC64715
0.9464	High Similarity	NPC222580
0.9464	High Similarity	NPC86222
0.9464	High Similarity	NPC104372
0.9464	High Similarity	NPC51099
0.9464	High Similarity	NPC275225
0.9455	High Similarity	NPC185466
0.9444	High Similarity	NPC256798
0.9444	High Similarity	NPC473383
0.9444	High Similarity	NPC128925
0.9444	High Similarity	NPC139894
0.9444	High Similarity	NPC48249
0.9439	High Similarity	NPC136877
0.9439	High Similarity	NPC56713
0.9439	High Similarity	NPC59804
0.9439	High Similarity	NPC475296
0.9439	High Similarity	NPC90856
0.9439	High Similarity	NPC174679
0.9439	High Similarity	NPC279554
0.9439	High Similarity	NPC242611
0.9439	High Similarity	NPC270667
0.9439	High Similarity	NPC164194
0.9439	High Similarity	NPC474589
0.9439	High Similarity	NPC29069
0.9439	High Similarity	NPC127056
0.9386	High Similarity	NPC33068
0.9386	High Similarity	NPC160452
0.9381	High Similarity	NPC131469
0.9381	High Similarity	NPC162574
0.9381	High Similarity	NPC313110
0.9381	High Similarity	NPC213952
0.9375	High Similarity	NPC118440

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC475119 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	1591
0.2-0.3	3771
0.3-0.4	2356
0.4-0.5	711
0.5-0.6	338
0.6-0.7	159
0.7-0.8	36
0.8-0.85	4
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.913	High Similarity	NPD8328	Phase 3
0.8938	High Similarity	NPD8295	Clinical (unspecified phase)
0.8649	High Similarity	NPD8132	Clinical (unspecified phase)
0.8348	Intermediate Similarity	NPD8133	Approved
0.8017	Intermediate Similarity	NPD8517	Approved
0.8017	Intermediate Similarity	NPD8516	Approved
0.8017	Intermediate Similarity	NPD8515	Approved
0.7869	Intermediate Similarity	NPD8513	Phase 3
0.7826	Intermediate Similarity	NPD6412	Phase 2
0.7787	Intermediate Similarity	NPD8294	Approved
0.7787	Intermediate Similarity	NPD8377	Approved
0.7759	Intermediate Similarity	NPD6686	Approved
0.7748	Intermediate Similarity	NPD7902	Approved
0.7724	Intermediate Similarity	NPD8378	Approved
0.7724	Intermediate Similarity	NPD8296	Approved
0.7724	Intermediate Similarity	NPD8380	Approved
0.7724	Intermediate Similarity	NPD8335	Approved
0.7724	Intermediate Similarity	NPD8379	Approved
0.7717	Intermediate Similarity	NPD7319	Approved
0.7638	Intermediate Similarity	NPD7736	Approved
0.7636	Intermediate Similarity	NPD7748	Approved
0.7619	Intermediate Similarity	NPD7507	Approved
0.7581	Intermediate Similarity	NPD8033	Approved
0.7477	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7477	Intermediate Similarity	NPD7900	Approved
0.7455	Intermediate Similarity	NPD7515	Phase 2
0.7422	Intermediate Similarity	NPD8293	Discontinued
0.7339	Intermediate Similarity	NPD7327	Approved
0.7339	Intermediate Similarity	NPD7328	Approved
0.728	Intermediate Similarity	NPD7516	Approved
0.7273	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD6370	Approved
0.7203	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7503	Approved
0.7143	Intermediate Similarity	NPD8034	Phase 2
0.7143	Intermediate Similarity	NPD8035	Phase 2
0.7132	Intermediate Similarity	NPD7492	Approved
0.7087	Intermediate Similarity	NPD6059	Approved
0.7087	Intermediate Similarity	NPD6054	Approved
0.7087	Intermediate Similarity	NPD6319	Approved
0.7077	Intermediate Similarity	NPD6616	Approved
0.7023	Intermediate Similarity	NPD7078	Approved
0.6984	Remote Similarity	NPD7115	Discovery
0.6935	Remote Similarity	NPD6882	Approved
0.6935	Remote Similarity	NPD8297	Approved
0.693	Remote Similarity	NPD6399	Phase 3
0.6923	Remote Similarity	NPD7638	Approved
0.6899	Remote Similarity	NPD6015	Approved
0.6899	Remote Similarity	NPD6016	Approved
0.6894	Remote Similarity	NPD8074	Phase 3
0.6864	Remote Similarity	NPD7639	Approved
0.6864	Remote Similarity	NPD7640	Approved
0.685	Remote Similarity	NPD6009	Approved
0.6846	Remote Similarity	NPD5988	Approved
0.6842	Remote Similarity	NPD6411	Approved
0.6829	Remote Similarity	NPD6373	Approved
0.6829	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD6372	Approved
0.6822	Remote Similarity	NPD7645	Phase 2
0.6794	Remote Similarity	NPD6067	Discontinued
0.6783	Remote Similarity	NPD8171	Discontinued
0.678	Remote Similarity	NPD4225	Approved
0.6774	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6746	Remote Similarity	NPD4632	Approved
0.6721	Remote Similarity	NPD6402	Approved
0.6721	Remote Similarity	NPD5739	Approved
0.6721	Remote Similarity	NPD7128	Approved
0.6721	Remote Similarity	NPD6675	Approved
0.672	Remote Similarity	NPD6650	Approved
0.672	Remote Similarity	NPD6649	Approved
0.6667	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6101	Approved
0.6641	Remote Similarity	NPD6921	Approved
0.6613	Remote Similarity	NPD7320	Approved
0.6613	Remote Similarity	NPD6899	Approved
0.6613	Remote Similarity	NPD6881	Approved
0.6594	Remote Similarity	NPD8450	Suspended
0.6593	Remote Similarity	NPD6033	Approved
0.6587	Remote Similarity	NPD8130	Phase 1
0.6552	Remote Similarity	NPD7983	Approved
0.6549	Remote Similarity	NPD3618	Phase 1
0.6532	Remote Similarity	NPD5697	Approved
0.6532	Remote Similarity	NPD5701	Approved
0.6532	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD8449	Approved
0.6508	Remote Similarity	NPD7290	Approved
0.6508	Remote Similarity	NPD4634	Approved
0.6508	Remote Similarity	NPD6883	Approved
0.6508	Remote Similarity	NPD7102	Approved
0.6496	Remote Similarity	NPD5779	Approved
0.6496	Remote Similarity	NPD5778	Approved
0.6466	Remote Similarity	NPD46	Approved
0.6466	Remote Similarity	NPD6698	Approved
0.6457	Remote Similarity	NPD6847	Approved
0.6457	Remote Similarity	NPD6869	Approved
0.6457	Remote Similarity	NPD6617	Approved
0.6452	Remote Similarity	NPD6008	Approved
0.6435	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6012	Approved
0.6429	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6014	Approved
0.6429	Remote Similarity	NPD6013	Approved
0.6429	Remote Similarity	NPD3669	Approved
0.6418	Remote Similarity	NPD7604	Phase 2
0.6417	Remote Similarity	NPD6084	Phase 2
0.6417	Remote Similarity	NPD6083	Phase 2
0.6397	Remote Similarity	NPD8448	Approved
0.6391	Remote Similarity	NPD5983	Phase 2
0.6379	Remote Similarity	NPD5328	Approved
0.6377	Remote Similarity	NPD8390	Approved
0.6377	Remote Similarity	NPD8392	Approved
0.6377	Remote Similarity	NPD8391	Approved
0.6372	Remote Similarity	NPD4786	Approved
0.637	Remote Similarity	NPD8340	Approved
0.637	Remote Similarity	NPD8299	Approved
0.637	Remote Similarity	NPD8341	Approved
0.637	Remote Similarity	NPD8342	Approved
0.6364	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.635	Remote Similarity	NPD8337	Approved
0.635	Remote Similarity	NPD8336	Approved
0.6349	Remote Similarity	NPD6011	Approved
0.6348	Remote Similarity	NPD3573	Approved
0.6341	Remote Similarity	NPD7632	Discontinued
0.6339	Remote Similarity	NPD3667	Approved
0.6336	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD8451	Approved
0.6324	Remote Similarity	NPD6336	Discontinued
0.6281	Remote Similarity	NPD4755	Approved
0.6271	Remote Similarity	NPD6079	Approved
0.6261	Remote Similarity	NPD7146	Approved
0.6261	Remote Similarity	NPD5330	Approved
0.6261	Remote Similarity	NPD7521	Approved
0.6261	Remote Similarity	NPD7334	Approved
0.6261	Remote Similarity	NPD6684	Approved
0.6261	Remote Similarity	NPD6409	Approved
0.626	Remote Similarity	NPD6940	Discontinued
0.625	Remote Similarity	NPD1780	Approved
0.625	Remote Similarity	NPD1779	Approved
0.6239	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.623	Remote Similarity	NPD5696	Approved
0.6218	Remote Similarity	NPD4202	Approved
0.6198	Remote Similarity	NPD7839	Suspended
0.6198	Remote Similarity	NPD4697	Phase 3
0.6179	Remote Similarity	NPD4700	Approved
0.6179	Remote Similarity	NPD5286	Approved
0.6179	Remote Similarity	NPD4696	Approved
0.6179	Remote Similarity	NPD5285	Approved
0.6176	Remote Similarity	NPD7830	Approved
0.6176	Remote Similarity	NPD7829	Approved
0.6174	Remote Similarity	NPD7625	Phase 1
0.617	Remote Similarity	NPD8338	Approved
0.6161	Remote Similarity	NPD7525	Registered
0.6154	Remote Similarity	NPD6903	Approved
0.6154	Remote Similarity	NPD5737	Approved
0.6154	Remote Similarity	NPD6672	Approved
0.6148	Remote Similarity	NPD8444	Approved
0.6148	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6143	Remote Similarity	NPD5956	Approved
0.6142	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6136	Remote Similarity	NPD6274	Approved
0.6134	Remote Similarity	NPD7637	Suspended
0.6126	Remote Similarity	NPD6118	Approved
0.6126	Remote Similarity	NPD6115	Approved
0.6126	Remote Similarity	NPD6697	Approved
0.6126	Remote Similarity	NPD6114	Approved
0.6124	Remote Similarity	NPD6371	Approved
0.6121	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD7101	Approved
0.6119	Remote Similarity	NPD7100	Approved
0.6116	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD5695	Phase 3
0.6103	Remote Similarity	NPD8080	Discontinued
0.6087	Remote Similarity	NPD3133	Approved
0.6087	Remote Similarity	NPD3665	Phase 1
0.6087	Remote Similarity	NPD3666	Approved
0.608	Remote Similarity	NPD5224	Approved
0.608	Remote Similarity	NPD5225	Approved
0.608	Remote Similarity	NPD5226	Approved
0.608	Remote Similarity	NPD4633	Approved
0.608	Remote Similarity	NPD5211	Phase 2
0.6071	Remote Similarity	NPD7329	Approved
0.6066	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD5222	Approved
0.6066	Remote Similarity	NPD5221	Approved
0.6063	Remote Similarity	NPD4767	Approved
0.6063	Remote Similarity	NPD4768	Approved
0.6045	Remote Similarity	NPD7641	Discontinued
0.6045	Remote Similarity	NPD6335	Approved
0.6042	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD6116	Phase 1
0.6033	Remote Similarity	NPD5282	Discontinued
0.6032	Remote Similarity	NPD5175	Approved
0.6032	Remote Similarity	NPD5174	Approved
0.6029	Remote Similarity	NPD6908	Approved
0.6029	Remote Similarity	NPD6909	Approved
0.6016	Remote Similarity	NPD5173	Approved
0.6015	Remote Similarity	NPD6868	Approved

Structure

NPC475119 OpenBabel07101718332D 75 83 0 0 1 0 0 0 0 0999 V2000 -2.3818 3.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7892 3.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -2.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 2.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 -2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9934 4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8391 3.9059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6108 4.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3021 -3.4176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7652 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5369 -1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6913 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5369 2.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6913 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2282 -1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8391 2.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4565 3.9059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3021 -4.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6108 -0.4882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4565 -4.8824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6108 -1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9934 2.4412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6108 -4.3941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4565 2.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7652 -1.9529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1478 2.9294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6108 -3.4176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6108 2.4412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9195 -1.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3826 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 2.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -1.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.4882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8456 -0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6913 0.9765 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9934 -3.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6847 4.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 5.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 2.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6847 2.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 4.3941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 -4.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -5.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -1.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9934 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 -4.8824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2282 0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 -0.9765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1478 3.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 2.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4565 -2.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0739 -1.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3021 2.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 -2.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 4 48 1 0 0 0 0 6 50 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 22 1 0 0 0 0 14 47 1 0 0 0 0 15 30 1 0 0 0 0 15 51 1 0 0 0 0 16 29 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 68 1 0 0 0 0 19 24 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 1 0 0 0 23 32 1 0 0 0 0 23 54 1 1 0 0 0 24 33 1 0 0 0 0 24 55 1 6 0 0 0 25 17 1 6 0 0 0 25 34 1 0 0 0 0 25 71 1 0 0 0 0 26 20 1 6 0 0 0 26 35 1 0 0 0 0 26 72 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 6 0 0 0 28 49 1 6 0 0 0 28 50 1 0 0 0 0 29 47 1 0 0 0 0 29 56 1 6 0 0 0 30 52 1 1 0 0 0 30 57 1 0 0 0 0 31 48 1 0 0 0 0 31 73 1 6 0 0 0 32 38 1 0 0 0 0 32 58 1 6 0 0 0 33 40 1 0 0 0 0 33 59 1 6 0 0 0 34 36 1 0 0 0 0 34 60 1 1 0 0 0 35 37 1 0 0 0 0 35 61 1 1 0 0 0 36 39 1 0 0 0 0 36 62 1 6 0 0 0 37 41 1 0 0 0 0 37 63 1 6 0 0 0 38 42 1 0 0 0 0 38 64 1 1 0 0 0 39 43 1 0 0 0 0 39 65 1 1 0 0 0 40 44 1 0 0 0 0 40 74 1 1 0 0 0 41 45 1 0 0 0 0 41 75 1 1 0 0 0 42 68 1 0 0 0 0 42 74 1 6 0 0 0 43 71 1 0 0 0 0 43 75 1 6 0 0 0 44 69 1 0 0 0 0 44 70 1 6 0 0 0 45 72 1 0 0 0 0 45 73 1 6 0 0 0 46 66 2 0 0 0 0 46 67 1 0 0 0 0 49 5 1 6 0 0 0 50 51 1 1 0 0 0 51 7 1 1 0 0 0 52 46 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566295
ChEMBL	CHEMBL498819
ZINC

Physicochemical Properties

Molecular Weight:	1076.54
ALogP:	-4.9826
MLogP:	4.65
XLogP:	0.711
# Rotatable Bonds:	32
Polar Surface Area:	374.13
# H-Bond Aceptor:	23
# H-Bond Donor:	14
# Rings:	9
# Heavy Atoms:	75

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