NPASS Natural Product

Natural Product: NPC473459

Natural Product ID:	NPC473459
Common Name:	Gypsogenin 28-O-Alpha-D-Galactopyranosyl-(1->6)-Beta-D-Glucopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->3)]-Beta-D-Glucopyranosyl Ester
IUPAC Name:	[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:
Molecular Formula:	C54H86O24
Standard InCHIKey:	JLSIUEOHGXDDEP-AXSBMVNJSA-N
Standard InCHI:	InChI=1S/C54H86O24/c1-49(2)13-15-54(16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(58)51(4,22-57)29(50)9-12-53(30,52)6)48(70)78-47-42(69)43(77-46-41(68)37(64)33(60)26(19-56)74-46)35(62)28(76-47)21-72-45-40(67)38(65)34(61)27(75-45)20-71-44-39(66)36(63)32(59)25(18-55)73-44/h7,22,24-47,55-56,58-69H,8-21H2,1-6H3/t24-,25-,26-,27-,28-,29+,30?,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,50-,51-,52+,53+,54-/m0/s1
Canonical SMILES:	OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]([C@@H]2O)CO[C@H]2O[C@@H](CO[C@@H]3O[C@@H](CO)[C@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CCC5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C=O)O)[C@@H]3CC(CC2)(C)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
NPO25660	Gypsophila oldhamiana	Species	Caryophyllaceae	Eukaryota	roots			PMID[18194870]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	15200	nM	23316950

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 NPC473459 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	185
0.1-0.2	1008
0.2-0.3	3191
0.3-0.4	6113
0.4-0.5	9220
0.5-0.6	5409
0.6-0.7	3549
0.7-0.8	1505
0.8-0.85	262
0.85-0.9	159
0.9-0.95	178
0.95-1	110

Similarity Score	Similarity Level	Natural Product ID
0.9908	High Similarity	NPC473386
0.9907	High Similarity	NPC323359
0.9815	High Similarity	NPC75287
0.9815	High Similarity	NPC305267
0.9815	High Similarity	NPC476992
0.9815	High Similarity	NPC51465
0.9815	High Similarity	NPC26626
0.9815	High Similarity	NPC288205
0.9725	High Similarity	NPC69811
0.9725	High Similarity	NPC123522
0.9725	High Similarity	NPC475119
0.9725	High Similarity	NPC309223
0.9725	High Similarity	NPC473452
0.9725	High Similarity	NPC8524
0.9725	High Similarity	NPC191827
0.9725	High Similarity	NPC33012
0.9725	High Similarity	NPC102505
0.9725	High Similarity	NPC475209
0.9725	High Similarity	NPC286457
0.9725	High Similarity	NPC220160
0.9725	High Similarity	NPC475514
0.9725	High Similarity	NPC470876
0.9725	High Similarity	NPC473824
0.9725	High Similarity	NPC104137
0.9725	High Similarity	NPC85154
0.9722	High Similarity	NPC164389
0.9722	High Similarity	NPC475486
0.9636	High Similarity	NPC237191
0.9633	High Similarity	NPC291903
0.9633	High Similarity	NPC37134
0.963	High Similarity	NPC473826
0.963	High Similarity	NPC114287
0.963	High Similarity	NPC155410
0.963	High Similarity	NPC114304
0.963	High Similarity	NPC192600
0.963	High Similarity	NPC251263
0.963	High Similarity	NPC219180
0.963	High Similarity	NPC46665
0.963	High Similarity	NPC241909
0.963	High Similarity	NPC295823
0.963	High Similarity	NPC475287
0.963	High Similarity	NPC174720
0.963	High Similarity	NPC323341
0.963	High Similarity	NPC475467
0.963	High Similarity	NPC133818
0.963	High Similarity	NPC309714
0.963	High Similarity	NPC151543
0.963	High Similarity	NPC166422
0.955	High Similarity	NPC135849
0.955	High Similarity	NPC25663
0.955	High Similarity	NPC471577
0.955	High Similarity	NPC207738
0.955	High Similarity	NPC51564
0.9545	High Similarity	NPC471580
0.9545	High Similarity	NPC300419
0.9541	High Similarity	NPC475160
0.9541	High Similarity	NPC294453
0.9541	High Similarity	NPC204414
0.9541	High Similarity	NPC293330
0.9541	High Similarity	NPC475140
0.9541	High Similarity	NPC76972
0.9541	High Similarity	NPC123199
0.9541	High Similarity	NPC100639
0.9541	High Similarity	NPC67857
0.9541	High Similarity	NPC65105
0.9541	High Similarity	NPC473714
0.9541	High Similarity	NPC54636
0.9541	High Similarity	NPC224381
0.9541	High Similarity	NPC4328
0.9541	High Similarity	NPC41061
0.9541	High Similarity	NPC469782
0.9541	High Similarity	NPC70809
0.9541	High Similarity	NPC161717
0.9541	High Similarity	NPC471385
0.9541	High Similarity	NPC57484
0.9541	High Similarity	NPC309907
0.9541	High Similarity	NPC298034
0.9541	High Similarity	NPC202828
0.9541	High Similarity	NPC119592
0.9541	High Similarity	NPC476068
0.9541	High Similarity	NPC236638
0.9541	High Similarity	NPC43550
0.9541	High Similarity	NPC60557
0.9541	High Similarity	NPC261506
0.9541	High Similarity	NPC79643
0.9541	High Similarity	NPC305981
0.9541	High Similarity	NPC471550
0.9541	High Similarity	NPC71065
0.9541	High Similarity	NPC227551
0.9541	High Similarity	NPC250247
0.9537	High Similarity	NPC292677
0.9537	High Similarity	NPC257468
0.9537	High Similarity	NPC469946
0.9537	High Similarity	NPC100383
0.9537	High Similarity	NPC475504
0.9537	High Similarity	NPC101744
0.9537	High Similarity	NPC473373
0.9537	High Similarity	NPC471383
0.9537	High Similarity	NPC80843
0.9537	High Similarity	NPC109079
0.9537	High Similarity	NPC10320
0.9537	High Similarity	NPC79718
0.9537	High Similarity	NPC324875
0.9537	High Similarity	NPC139044
0.9537	High Similarity	NPC475516
0.9537	High Similarity	NPC102439
0.9537	High Similarity	NPC104400
0.9537	High Similarity	NPC1046
0.9537	High Similarity	NPC104071
0.9537	High Similarity	NPC276093
0.9474	High Similarity	NPC160452
0.9464	High Similarity	NPC267694
0.9464	High Similarity	NPC142151
0.9464	High Similarity	NPC110385
0.9464	High Similarity	NPC144644
0.9464	High Similarity	NPC37860
0.9464	High Similarity	NPC153673
0.9464	High Similarity	NPC476991
0.9459	High Similarity	NPC105800
0.9459	High Similarity	NPC232237
0.9455	High Similarity	NPC471384
0.9455	High Similarity	NPC161674
0.945	High Similarity	NPC73318
0.945	High Similarity	NPC475208
0.945	High Similarity	NPC258885
0.945	High Similarity	NPC238935
0.945	High Similarity	NPC96641
0.945	High Similarity	NPC473343
0.945	High Similarity	NPC163183
0.945	High Similarity	NPC124296
0.945	High Similarity	NPC150400
0.945	High Similarity	NPC134835
0.9444	High Similarity	NPC164419
0.9444	High Similarity	NPC31839
0.9391	High Similarity	NPC475368
0.9391	High Similarity	NPC284449
0.9386	High Similarity	NPC44716
0.9386	High Similarity	NPC2370
0.9381	High Similarity	NPC51099
0.9381	High Similarity	NPC275225
0.9381	High Similarity	NPC293031
0.9381	High Similarity	NPC68767
0.9369	High Similarity	NPC136768
0.9369	High Similarity	NPC148417
0.9369	High Similarity	NPC185466
0.9369	High Similarity	NPC68175
0.9369	High Similarity	NPC110633
0.9358	High Similarity	NPC473383
0.9358	High Similarity	NPC48249
0.9358	High Similarity	NPC139894
0.9352	High Similarity	NPC242611
0.9352	High Similarity	NPC164194
0.9352	High Similarity	NPC59804
0.9352	High Similarity	NPC174679
0.9352	High Similarity	NPC475296
0.9352	High Similarity	NPC270667
0.9352	High Similarity	NPC474589
0.9352	High Similarity	NPC56713
0.9352	High Similarity	NPC127056
0.9352	High Similarity	NPC29069
0.9352	High Similarity	NPC279554
0.9352	High Similarity	NPC90856
0.9352	High Similarity	NPC136877
0.9298	High Similarity	NPC4749
0.9298	High Similarity	NPC10607
0.9298	High Similarity	NPC236870
0.9298	High Similarity	NPC80986
0.9298	High Similarity	NPC187290
0.9298	High Similarity	NPC475591
0.9298	High Similarity	NPC21691
0.9292	High Similarity	NPC473645
0.9286	High Similarity	NPC470513
0.9286	High Similarity	NPC475899
0.9286	High Similarity	NPC36831
0.9286	High Similarity	NPC470514
0.9279	High Similarity	NPC58448
0.9279	High Similarity	NPC160415
0.9266	High Similarity	NPC297208
0.9266	High Similarity	NPC235841
0.9266	High Similarity	NPC30397
0.9266	High Similarity	NPC108748
0.9266	High Similarity	NPC473481
0.9266	High Similarity	NPC211798
0.9266	High Similarity	NPC179434
0.9259	High Similarity	NPC167383
0.9259	High Similarity	NPC204407
0.9259	High Similarity	NPC237503
0.9259	High Similarity	NPC306746
0.9259	High Similarity	NPC57362
0.9217	High Similarity	NPC283417
0.9217	High Similarity	NPC302543
0.9217	High Similarity	NPC200049
0.9217	High Similarity	NPC258617
0.9217	High Similarity	NPC257211
0.9211	High Similarity	NPC223301
0.9211	High Similarity	NPC302887
0.9211	High Similarity	NPC62725
0.9211	High Similarity	NPC301449
0.9211	High Similarity	NPC187618
0.9211	High Similarity	NPC86222

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473459 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	1616
0.2-0.3	3816
0.3-0.4	2313
0.4-0.5	709
0.5-0.6	326
0.6-0.7	148
0.7-0.8	35
0.8-0.85	2
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD8328	Phase 3
0.8696	High Similarity	NPD8295	Clinical (unspecified phase)
0.8407	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD8133	Approved
0.7937	Intermediate Similarity	NPD7319	Approved
0.784	Intermediate Similarity	NPD7507	Approved
0.7805	Intermediate Similarity	NPD8517	Approved
0.7805	Intermediate Similarity	NPD8516	Approved
0.7805	Intermediate Similarity	NPD8515	Approved
0.7759	Intermediate Similarity	NPD6412	Phase 2
0.7724	Intermediate Similarity	NPD8377	Approved
0.7724	Intermediate Similarity	NPD8294	Approved
0.7692	Intermediate Similarity	NPD6686	Approved
0.7661	Intermediate Similarity	NPD8380	Approved
0.7661	Intermediate Similarity	NPD8335	Approved
0.7661	Intermediate Similarity	NPD8296	Approved
0.7661	Intermediate Similarity	NPD8513	Phase 3
0.7661	Intermediate Similarity	NPD8378	Approved
0.7661	Intermediate Similarity	NPD8379	Approved
0.7578	Intermediate Similarity	NPD7736	Approved
0.7568	Intermediate Similarity	NPD7748	Approved
0.7522	Intermediate Similarity	NPD7902	Approved
0.752	Intermediate Similarity	NPD8033	Approved
0.7387	Intermediate Similarity	NPD7515	Phase 2
0.7364	Intermediate Similarity	NPD8293	Discontinued
0.728	Intermediate Similarity	NPD7328	Approved
0.728	Intermediate Similarity	NPD7327	Approved
0.7257	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7900	Approved
0.7222	Intermediate Similarity	NPD7516	Approved
0.7188	Intermediate Similarity	NPD6370	Approved
0.7143	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7109	Intermediate Similarity	NPD7503	Approved
0.7077	Intermediate Similarity	NPD7492	Approved
0.7073	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7031	Intermediate Similarity	NPD6059	Approved
0.7031	Intermediate Similarity	NPD6319	Approved
0.7031	Intermediate Similarity	NPD6054	Approved
0.7023	Intermediate Similarity	NPD6616	Approved
0.697	Remote Similarity	NPD7078	Approved
0.6967	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.693	Remote Similarity	NPD8035	Phase 2
0.693	Remote Similarity	NPD8034	Phase 2
0.688	Remote Similarity	NPD6882	Approved
0.688	Remote Similarity	NPD8297	Approved
0.6864	Remote Similarity	NPD7638	Approved
0.6846	Remote Similarity	NPD6015	Approved
0.6846	Remote Similarity	NPD6016	Approved
0.6807	Remote Similarity	NPD7640	Approved
0.6807	Remote Similarity	NPD7639	Approved
0.6797	Remote Similarity	NPD6009	Approved
0.6797	Remote Similarity	NPD7115	Discovery
0.6794	Remote Similarity	NPD5988	Approved
0.6783	Remote Similarity	NPD6411	Approved
0.6774	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6759	Remote Similarity	NPD7645	Phase 2
0.6742	Remote Similarity	NPD6067	Discontinued
0.6724	Remote Similarity	NPD8171	Discontinued
0.6724	Remote Similarity	NPD6399	Phase 3
0.6716	Remote Similarity	NPD8074	Phase 3
0.6696	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6693	Remote Similarity	NPD4632	Approved
0.6667	Remote Similarity	NPD7128	Approved
0.6667	Remote Similarity	NPD6675	Approved
0.6667	Remote Similarity	NPD6402	Approved
0.6667	Remote Similarity	NPD5739	Approved
0.664	Remote Similarity	NPD6372	Approved
0.664	Remote Similarity	NPD6373	Approved
0.6609	Remote Similarity	NPD6101	Approved
0.6609	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6587	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6583	Remote Similarity	NPD4225	Approved
0.656	Remote Similarity	NPD7320	Approved
0.656	Remote Similarity	NPD6899	Approved
0.656	Remote Similarity	NPD6881	Approved
0.6547	Remote Similarity	NPD8450	Suspended
0.6544	Remote Similarity	NPD6033	Approved
0.6535	Remote Similarity	NPD8130	Phase 1
0.6535	Remote Similarity	NPD6650	Approved
0.6535	Remote Similarity	NPD6649	Approved
0.6496	Remote Similarity	NPD7983	Approved
0.648	Remote Similarity	NPD5697	Approved
0.648	Remote Similarity	NPD5701	Approved
0.6475	Remote Similarity	NPD8449	Approved
0.6471	Remote Similarity	NPD8448	Approved
0.6466	Remote Similarity	NPD6921	Approved
0.6457	Remote Similarity	NPD7290	Approved
0.6457	Remote Similarity	NPD6883	Approved
0.6457	Remote Similarity	NPD4634	Approved
0.6457	Remote Similarity	NPD7102	Approved
0.6449	Remote Similarity	NPD8391	Approved
0.6449	Remote Similarity	NPD8392	Approved
0.6449	Remote Similarity	NPD8390	Approved
0.6444	Remote Similarity	NPD8341	Approved
0.6444	Remote Similarity	NPD8340	Approved
0.6444	Remote Similarity	NPD8299	Approved
0.6444	Remote Similarity	NPD8342	Approved
0.6441	Remote Similarity	NPD5778	Approved
0.6441	Remote Similarity	NPD5779	Approved
0.641	Remote Similarity	NPD46	Approved
0.641	Remote Similarity	NPD6698	Approved
0.6406	Remote Similarity	NPD6617	Approved
0.6406	Remote Similarity	NPD6847	Approved
0.6406	Remote Similarity	NPD6869	Approved
0.6397	Remote Similarity	NPD8451	Approved
0.6379	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6378	Remote Similarity	NPD6014	Approved
0.6378	Remote Similarity	NPD6012	Approved
0.6378	Remote Similarity	NPD6013	Approved
0.637	Remote Similarity	NPD7604	Phase 2
0.6364	Remote Similarity	NPD6084	Phase 2
0.6364	Remote Similarity	NPD6083	Phase 2
0.6349	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD3618	Phase 1
0.6343	Remote Similarity	NPD5983	Phase 2
0.6325	Remote Similarity	NPD5328	Approved
0.6316	Remote Similarity	NPD4786	Approved
0.6304	Remote Similarity	NPD8336	Approved
0.6304	Remote Similarity	NPD8337	Approved
0.6299	Remote Similarity	NPD6011	Approved
0.6293	Remote Similarity	NPD3573	Approved
0.629	Remote Similarity	NPD7632	Discontinued
0.6288	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6283	Remote Similarity	NPD3667	Approved
0.6281	Remote Similarity	NPD4697	Phase 3
0.6279	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6277	Remote Similarity	NPD6336	Discontinued
0.627	Remote Similarity	NPD6008	Approved
0.623	Remote Similarity	NPD4755	Approved
0.6228	Remote Similarity	NPD3669	Approved
0.6228	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD6079	Approved
0.6212	Remote Similarity	NPD6940	Discontinued
0.6207	Remote Similarity	NPD5330	Approved
0.6207	Remote Similarity	NPD6409	Approved
0.6207	Remote Similarity	NPD6684	Approved
0.6207	Remote Similarity	NPD7521	Approved
0.6207	Remote Similarity	NPD7146	Approved
0.6207	Remote Similarity	NPD7334	Approved
0.6186	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD4202	Approved
0.6148	Remote Similarity	NPD7839	Suspended
0.6133	Remote Similarity	NPD7625	Phase 1
0.6131	Remote Similarity	NPD7829	Approved
0.6131	Remote Similarity	NPD7830	Approved
0.6129	Remote Similarity	NPD4696	Approved
0.6129	Remote Similarity	NPD5285	Approved
0.6129	Remote Similarity	NPD4700	Approved
0.6129	Remote Similarity	NPD5286	Approved
0.6127	Remote Similarity	NPD8338	Approved
0.6119	Remote Similarity	NPD7641	Discontinued
0.6106	Remote Similarity	NPD7525	Registered
0.6103	Remote Similarity	NPD8444	Approved
0.6103	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD6672	Approved
0.6102	Remote Similarity	NPD6903	Approved
0.6102	Remote Similarity	NPD5737	Approved
0.6099	Remote Similarity	NPD5956	Approved
0.609	Remote Similarity	NPD6274	Approved
0.6083	Remote Similarity	NPD7637	Suspended
0.6074	Remote Similarity	NPD7100	Approved
0.6074	Remote Similarity	NPD7101	Approved
0.6071	Remote Similarity	NPD6118	Approved
0.6071	Remote Similarity	NPD6114	Approved
0.6071	Remote Similarity	NPD6697	Approved
0.6071	Remote Similarity	NPD6115	Approved
0.6066	Remote Similarity	NPD5695	Phase 3
0.6058	Remote Similarity	NPD8080	Discontinued
0.6053	Remote Similarity	NPD1780	Approved
0.6053	Remote Similarity	NPD1779	Approved
0.6048	Remote Similarity	NPD5696	Approved
0.6034	Remote Similarity	NPD3665	Phase 1
0.6034	Remote Similarity	NPD3133	Approved
0.6034	Remote Similarity	NPD3666	Approved
0.6032	Remote Similarity	NPD5224	Approved
0.6032	Remote Similarity	NPD4633	Approved
0.6032	Remote Similarity	NPD5226	Approved
0.6032	Remote Similarity	NPD5211	Phase 2
0.6032	Remote Similarity	NPD5225	Approved
0.6016	Remote Similarity	NPD5222	Approved
0.6016	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD5221	Approved
0.6016	Remote Similarity	NPD4768	Approved
0.6016	Remote Similarity	NPD4767	Approved
0.6	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6335	Approved
0.5985	Remote Similarity	NPD6909	Approved
0.5985	Remote Similarity	NPD6908	Approved
0.5984	Remote Similarity	NPD5174	Approved
0.5984	Remote Similarity	NPD5175	Approved
0.5982	Remote Similarity	NPD6116	Phase 1
0.597	Remote Similarity	NPD6868	Approved
0.5969	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.5968	Remote Similarity	NPD5173	Approved
0.5954	Remote Similarity	NPD6371	Approved
0.5952	Remote Similarity	NPD5223	Approved
0.5952	Remote Similarity	NPD5344	Discontinued
0.5938	Remote Similarity	NPD5141	Approved
0.5935	Remote Similarity	NPD6356	Clinical (unspecified phase)

Structure

NPC473459 OpenBabel07101719142D 78 86 0 0 1 0 0 0 0 0999 V2000 -2.6670 -3.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 -4.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 3.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 1.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 -7.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -7.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 -4.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -4.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -2.4713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1289 -6.4253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1364 -7.9080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7046 -4.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4243 -4.9425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8561 0.4943 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8561 3.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9850 -5.9310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1364 -8.8966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7046 -3.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4243 -5.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9850 -4.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2804 -9.3908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8486 -2.9655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1289 -4.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9925 -3.4598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4243 -8.8966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7121 -5.9310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5682 -6.4253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2729 -4.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9925 -4.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4243 -7.9080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7121 -4.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8561 -3.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -3.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 1.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.9655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9885 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 0.0000 -2.9655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9850 -7.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -7.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 3.8216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 4.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 -6.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -9.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5607 -2.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -6.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8411 -4.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -10.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -1.9770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1289 -3.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -2.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -9.3908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -6.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 -2.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4168 -4.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -4.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2729 -5.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -4.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -4.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -7.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -4.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 49 1 0 0 0 0 5 52 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 11 50 1 0 0 0 0 12 53 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 15 54 1 0 0 0 0 16 54 1 0 0 0 0 17 24 1 0 0 0 0 17 49 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 71 1 0 0 0 0 21 72 1 0 0 0 0 22 51 1 0 0 0 0 22 57 2 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 54 1 1 0 0 0 25 18 1 6 0 0 0 25 32 1 0 0 0 0 25 73 1 0 0 0 0 26 19 1 1 0 0 0 26 33 1 0 0 0 0 26 74 1 0 0 0 0 27 20 1 6 0 0 0 27 34 1 0 0 0 0 27 75 1 0 0 0 0 28 21 1 1 0 0 0 28 35 1 0 0 0 0 28 76 1 0 0 0 0 29 50 1 6 0 0 0 29 51 1 0 0 0 0 30 50 1 0 0 0 0 30 53 1 0 0 0 0 31 51 1 6 0 0 0 31 58 1 0 0 0 0 32 36 1 0 0 0 0 32 59 1 6 0 0 0 33 37 1 0 0 0 0 33 60 1 6 0 0 0 34 38 1 0 0 0 0 34 61 1 1 0 0 0 35 43 1 0 0 0 0 35 62 1 6 0 0 0 36 39 1 0 0 0 0 36 63 1 6 0 0 0 37 41 1 0 0 0 0 37 64 1 1 0 0 0 38 40 1 0 0 0 0 38 65 1 6 0 0 0 39 44 1 0 0 0 0 39 66 1 1 0 0 0 40 45 1 0 0 0 0 40 67 1 1 0 0 0 41 46 1 0 0 0 0 41 68 1 6 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 42 69 1 6 0 0 0 43 77 1 1 0 0 0 44 71 1 1 0 0 0 44 73 1 0 0 0 0 45 72 1 6 0 0 0 45 75 1 0 0 0 0 46 74 1 0 0 0 0 46 77 1 1 0 0 0 47 76 1 0 0 0 0 47 78 1 1 0 0 0 48 70 2 0 0 0 0 48 78 1 0 0 0 0 50 3 1 6 0 0 0 51 4 1 6 0 0 0 52 53 1 6 0 0 0 53 6 1 6 0 0 0 54 48 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44451423
ChEMBL	CHEMBL438206
ZINC

Physicochemical Properties

Molecular Weight:	1118.55
ALogP:	-5.8497
MLogP:	4.76
XLogP:	2.11
# Rotatable Bonds:	34
Polar Surface Area:	391.2
# H-Bond Aceptor:	24
# H-Bond Donor:	14
# Rings:	9
# Heavy Atoms:	78

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