NPASS Natural Product

Natural Product: NPC185466

Natural Product ID:	NPC185466
Common Name:	Mirabilin Lactone
IUPAC Name:
Synonyms:	Mirabilin Lactone
Molecular Formula:	C58H92O27
Standard InCHIKey:	MMQDKDDIGRODID-SAMSJERTSA-N
Standard InCHI:	InChI=1S/C58H92O27/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3)13-14-58(24,22-78-52(54)74)32(62)16-57(23,56)6)55(30,4)11-10-33(53)83-50-45(85-49-44(73)40(69)36(65)27(18-60)80-49)38(67)29(21-77-50)82-51-46(84-48-42(71)34(63)25(61)19-75-48)41(70)37(66)28(81-51)20-76-47-43(72)39(68)35(64)26(17-59)79-47/h7,24-51,59-73H,8-22H2,1-6H3/t24-,25-,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[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[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@@]24[C@H]3C[C@](C)(CC4)C(=O)OC2)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
NPO15237	Cyclamen mirabile	Species	Primulaceae	Eukaryota				PMID[9090874]

Biological Activity

Activity Type	# Activity
MIC	4
Others	2

Activity Type	# Activity
Organism	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	>	400	ug/ml	18990572
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	400	ug/ml	17190457
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	400	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	5.7	10'-6M	20718475
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	>	400	ug/ml	10560729
NPT2	Others	Unspecified		Activity	=	0.6	10'-6M	Open TG-GATES in vivo data: Biochemistry

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 NPC185466 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	1015
0.2-0.3	3201
0.3-0.4	6715
0.4-0.5	8952
0.5-0.6	5121
0.6-0.7	3480
0.7-0.8	1524
0.8-0.85	291
0.85-0.9	163
0.9-0.95	133
0.95-1	107

Similarity Score	Similarity Level	Natural Product ID
0.9813	High Similarity	NPC202828
0.9813	High Similarity	NPC294453
0.9813	High Similarity	NPC309907
0.9813	High Similarity	NPC65105
0.9813	High Similarity	NPC70809
0.9813	High Similarity	NPC204414
0.9813	High Similarity	NPC4328
0.9813	High Similarity	NPC41061
0.9813	High Similarity	NPC469782
0.9813	High Similarity	NPC298034
0.9813	High Similarity	NPC475160
0.9813	High Similarity	NPC161717
0.9813	High Similarity	NPC100639
0.9813	High Similarity	NPC475140
0.9813	High Similarity	NPC261506
0.9813	High Similarity	NPC119592
0.9813	High Similarity	NPC54636
0.9813	High Similarity	NPC43550
0.9813	High Similarity	NPC57484
0.9813	High Similarity	NPC224381
0.9813	High Similarity	NPC79643
0.9813	High Similarity	NPC305981
0.9813	High Similarity	NPC227551
0.9813	High Similarity	NPC60557
0.9813	High Similarity	NPC471550
0.9813	High Similarity	NPC250247
0.9813	High Similarity	NPC473714
0.9813	High Similarity	NPC71065
0.9813	High Similarity	NPC471385
0.9813	High Similarity	NPC67857
0.9813	High Similarity	NPC476068
0.9813	High Similarity	NPC236638
0.9813	High Similarity	NPC293330
0.9813	High Similarity	NPC76972
0.9813	High Similarity	NPC123199
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	NPC192600
0.972	High Similarity	NPC473826
0.972	High Similarity	NPC114287
0.972	High Similarity	NPC151543
0.972	High Similarity	NPC309714
0.972	High Similarity	NPC295823
0.972	High Similarity	NPC166422
0.972	High Similarity	NPC114304
0.972	High Similarity	NPC155410
0.972	High Similarity	NPC251263
0.972	High Similarity	NPC219180
0.9633	High Similarity	NPC102505
0.9633	High Similarity	NPC104137
0.9633	High Similarity	NPC33012
0.9633	High Similarity	NPC475209
0.9633	High Similarity	NPC220160
0.9633	High Similarity	NPC309223
0.9633	High Similarity	NPC470876
0.9633	High Similarity	NPC85154
0.9633	High Similarity	NPC69811
0.9633	High Similarity	NPC136768
0.9633	High Similarity	NPC110633
0.9633	High Similarity	NPC191827
0.9633	High Similarity	NPC148417
0.9633	High Similarity	NPC123522
0.9633	High Similarity	NPC473452
0.9633	High Similarity	NPC8524
0.9633	High Similarity	NPC475514
0.9633	High Similarity	NPC286457
0.9626	High Similarity	NPC104400
0.9626	High Similarity	NPC471383
0.9626	High Similarity	NPC104071
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	NPC139044
0.9626	High Similarity	NPC10320
0.9626	High Similarity	NPC324875
0.9626	High Similarity	NPC475516
0.9626	High Similarity	NPC469946
0.9626	High Similarity	NPC102439
0.9626	High Similarity	NPC257468
0.9545	High Similarity	NPC237191
0.9545	High Similarity	NPC36831
0.9541	High Similarity	NPC51465
0.9541	High Similarity	NPC476992
0.9541	High Similarity	NPC305267
0.9541	High Similarity	NPC288205
0.9541	High Similarity	NPC75287
0.9541	High Similarity	NPC471384
0.9541	High Similarity	NPC26626
0.9541	High Similarity	NPC161674
0.9537	High Similarity	NPC134835
0.9537	High Similarity	NPC473343
0.9537	High Similarity	NPC258885
0.9537	High Similarity	NPC163183
0.9537	High Similarity	NPC124296
0.9537	High Similarity	NPC96641
0.9537	High Similarity	NPC150400
0.9537	High Similarity	NPC73318
0.9533	High Similarity	NPC164419
0.9459	High Similarity	NPC471577
0.9459	High Similarity	NPC473386
0.9459	High Similarity	NPC477464
0.9455	High Similarity	NPC475119
0.9455	High Similarity	NPC471580
0.9455	High Similarity	NPC68175
0.9455	High Similarity	NPC473824
0.945	High Similarity	NPC475486
0.945	High Similarity	NPC164389
0.9444	High Similarity	NPC473383
0.9444	High Similarity	NPC139894
0.9439	High Similarity	NPC136877
0.9439	High Similarity	NPC56713
0.9439	High Similarity	NPC475296
0.9439	High Similarity	NPC59804
0.9439	High Similarity	NPC90856
0.9439	High Similarity	NPC174679
0.9439	High Similarity	NPC279554
0.9439	High Similarity	NPC270667
0.9439	High Similarity	NPC474589
0.9439	High Similarity	NPC29069
0.9439	High Similarity	NPC164194
0.9439	High Similarity	NPC127056
0.9375	High Similarity	NPC476991
0.9375	High Similarity	NPC268184
0.9369	High Similarity	NPC475899
0.9369	High Similarity	NPC473459
0.9364	High Similarity	NPC37134
0.9364	High Similarity	NPC160415
0.9364	High Similarity	NPC58448
0.9364	High Similarity	NPC291903
0.9352	High Similarity	NPC30397
0.9352	High Similarity	NPC108748
0.9352	High Similarity	NPC211798
0.9352	High Similarity	NPC235841
0.9352	High Similarity	NPC473481
0.9352	High Similarity	NPC179434
0.9352	High Similarity	NPC297208
0.9346	High Similarity	NPC237503
0.9346	High Similarity	NPC57362
0.9346	High Similarity	NPC167383
0.9346	High Similarity	NPC306746
0.9346	High Similarity	NPC204407
0.9292	High Similarity	NPC51099
0.9292	High Similarity	NPC275225
0.9292	High Similarity	NPC477463
0.9292	High Similarity	NPC293031
0.9292	High Similarity	NPC68767
0.9286	High Similarity	NPC135849
0.9286	High Similarity	NPC25663
0.9286	High Similarity	NPC51564
0.9286	High Similarity	NPC207738
0.9279	High Similarity	NPC323359
0.9279	High Similarity	NPC300419
0.9279	High Similarity	NPC471547
0.9266	High Similarity	NPC1046
0.9266	High Similarity	NPC80843
0.9266	High Similarity	NPC256798
0.9266	High Similarity	NPC128925
0.9259	High Similarity	NPC476882
0.9259	High Similarity	NPC476887
0.9259	High Similarity	NPC274507
0.9259	High Similarity	NPC102914
0.9259	High Similarity	NPC108709
0.9259	High Similarity	NPC75747
0.9259	High Similarity	NPC110139
0.9259	High Similarity	NPC199457
0.9259	High Similarity	NPC476883
0.9259	High Similarity	NPC476884
0.9259	High Similarity	NPC68419
0.9259	High Similarity	NPC476886
0.9259	High Similarity	NPC476885
0.9259	High Similarity	NPC476880
0.9259	High Similarity	NPC476881
0.9259	High Similarity	NPC269095
0.9259	High Similarity	NPC7870
0.9259	High Similarity	NPC78046
0.9252	High Similarity	NPC476123
0.9252	High Similarity	NPC284807
0.9252	High Similarity	NPC177246
0.9252	High Similarity	NPC28198
0.9204	High Similarity	NPC144644
0.9204	High Similarity	NPC37860
0.9204	High Similarity	NPC110385
0.9204	High Similarity	NPC267694
0.9204	High Similarity	NPC142151
0.9204	High Similarity	NPC153673
0.9196	High Similarity	NPC470514
0.9196	High Similarity	NPC109588
0.9196	High Similarity	NPC471548
0.9196	High Similarity	NPC232237
0.9196	High Similarity	NPC105800
0.9196	High Similarity	NPC470513

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC185466 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	1587
0.2-0.3	3838
0.3-0.4	2348
0.4-0.5	703
0.5-0.6	306
0.6-0.7	154
0.7-0.8	29
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8644	High Similarity	NPD8328	Phase 3
0.8482	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.8448	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.8348	Intermediate Similarity	NPD8133	Approved
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
0.7724	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
0.7636	Intermediate Similarity	NPD7748	Approved
0.7619	Intermediate Similarity	NPD7507	Approved
0.7589	Intermediate Similarity	NPD7902	Approved
0.7581	Intermediate Similarity	NPD8033	Approved
0.7581	Intermediate Similarity	NPD8516	Approved
0.7581	Intermediate Similarity	NPD8517	Approved
0.7581	Intermediate Similarity	NPD8515	Approved
0.7455	Intermediate Similarity	NPD7515	Phase 2
0.7442	Intermediate Similarity	NPD7319	Approved
0.744	Intermediate Similarity	NPD8513	Phase 3
0.7364	Intermediate Similarity	NPD7736	Approved
0.7339	Intermediate Similarity	NPD7327	Approved
0.7339	Intermediate Similarity	NPD7328	Approved
0.7321	Intermediate Similarity	NPD7900	Approved
0.7321	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD7516	Approved
0.7273	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7165	Intermediate Similarity	NPD7503	Approved
0.7154	Intermediate Similarity	NPD8293	Discontinued
0.6991	Remote Similarity	NPD8035	Phase 2
0.6991	Remote Similarity	NPD8034	Phase 2
0.6977	Remote Similarity	NPD6370	Approved
0.6935	Remote Similarity	NPD6882	Approved
0.6935	Remote Similarity	NPD8297	Approved
0.6923	Remote Similarity	NPD7638	Approved
0.687	Remote Similarity	NPD7492	Approved
0.6864	Remote Similarity	NPD7639	Approved
0.6864	Remote Similarity	NPD7640	Approved
0.685	Remote Similarity	NPD6009	Approved
0.6829	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD7645	Phase 2
0.6822	Remote Similarity	NPD6054	Approved
0.6822	Remote Similarity	NPD6319	Approved
0.6822	Remote Similarity	NPD6059	Approved
0.6818	Remote Similarity	NPD6616	Approved
0.6794	Remote Similarity	NPD6067	Discontinued
0.6783	Remote Similarity	NPD8171	Discontinued
0.6783	Remote Similarity	NPD6399	Phase 3
0.6767	Remote Similarity	NPD7078	Approved
0.6757	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD5345	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
0.6694	Remote Similarity	NPD6372	Approved
0.6694	Remote Similarity	NPD6373	Approved
0.6641	Remote Similarity	NPD6015	Approved
0.6641	Remote Similarity	NPD6016	Approved
0.664	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD6881	Approved
0.6613	Remote Similarity	NPD7320	Approved
0.6613	Remote Similarity	NPD6899	Approved
0.6594	Remote Similarity	NPD8450	Suspended
0.6591	Remote Similarity	NPD5988	Approved
0.6589	Remote Similarity	NPD7115	Discovery
0.6587	Remote Similarity	NPD6649	Approved
0.6587	Remote Similarity	NPD6650	Approved
0.6587	Remote Similarity	NPD8130	Phase 1
0.6577	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6577	Remote Similarity	NPD3669	Approved
0.6552	Remote Similarity	NPD6411	Approved
0.6532	Remote Similarity	NPD5697	Approved
0.6532	Remote Similarity	NPD5701	Approved
0.6522	Remote Similarity	NPD8449	Approved
0.6519	Remote Similarity	NPD8074	Phase 3
0.6508	Remote Similarity	NPD7290	Approved
0.6508	Remote Similarity	NPD6883	Approved
0.6508	Remote Similarity	NPD7102	Approved
0.6466	Remote Similarity	NPD46	Approved
0.6466	Remote Similarity	NPD6698	Approved
0.6457	Remote Similarity	NPD6847	Approved
0.6457	Remote Similarity	NPD6617	Approved
0.6457	Remote Similarity	NPD6869	Approved
0.6435	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6012	Approved
0.6429	Remote Similarity	NPD6013	Approved
0.6429	Remote Similarity	NPD6014	Approved
0.6418	Remote Similarity	NPD7604	Phase 2
0.6417	Remote Similarity	NPD6084	Phase 2
0.6417	Remote Similarity	NPD6083	Phase 2
0.6404	Remote Similarity	NPD3618	Phase 1
0.64	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD1779	Approved
0.6396	Remote Similarity	NPD1780	Approved
0.6391	Remote Similarity	NPD5983	Phase 2
0.6379	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6379	Remote Similarity	NPD6101	Approved
0.6379	Remote Similarity	NPD5328	Approved
0.6372	Remote Similarity	NPD4786	Approved
0.6364	Remote Similarity	NPD4225	Approved
0.635	Remote Similarity	NPD6033	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
0.6328	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6324	Remote Similarity	NPD6336	Discontinued
0.632	Remote Similarity	NPD6008	Approved
0.6281	Remote Similarity	NPD4755	Approved
0.6271	Remote Similarity	NPD6079	Approved
0.6271	Remote Similarity	NPD7983	Approved
0.6269	Remote Similarity	NPD6921	Approved
0.6261	Remote Similarity	NPD6409	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
0.626	Remote Similarity	NPD6940	Discontinued
0.625	Remote Similarity	NPD4634	Approved
0.6239	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.623	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD5778	Approved
0.6218	Remote Similarity	NPD5779	Approved
0.6218	Remote Similarity	NPD4202	Approved
0.6179	Remote Similarity	NPD4700	Approved
0.6179	Remote Similarity	NPD5286	Approved
0.6179	Remote Similarity	NPD4696	Approved
0.6179	Remote Similarity	NPD5285	Approved
0.6174	Remote Similarity	NPD7625	Phase 1
0.6161	Remote Similarity	NPD7525	Registered
0.6154	Remote Similarity	NPD6903	Approved
0.6154	Remote Similarity	NPD5737	Approved
0.6154	Remote Similarity	NPD6053	Discontinued
0.6154	Remote Similarity	NPD6672	Approved
0.6136	Remote Similarity	NPD6274	Approved
0.6126	Remote Similarity	NPD6697	Approved
0.6126	Remote Similarity	NPD6118	Approved
0.6126	Remote Similarity	NPD6115	Approved
0.6126	Remote Similarity	NPD6114	Approved
0.6119	Remote Similarity	NPD7101	Approved
0.6119	Remote Similarity	NPD7100	Approved
0.6116	Remote Similarity	NPD5695	Phase 3
0.6115	Remote Similarity	NPD8336	Approved
0.6115	Remote Similarity	NPD8337	Approved
0.6098	Remote Similarity	NPD5696	Approved
0.609	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD3665	Phase 1
0.6087	Remote Similarity	NPD3133	Approved
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	NPD5211	Phase 2
0.608	Remote Similarity	NPD4633	Approved
0.6066	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6066	Remote Similarity	NPD5222	Approved
0.6066	Remote Similarity	NPD5221	Approved
0.6066	Remote Similarity	NPD4697	Phase 3
0.6063	Remote Similarity	NPD4767	Approved
0.6063	Remote Similarity	NPD4768	Approved
0.6055	Remote Similarity	NPD1811	Approved
0.6055	Remote Similarity	NPD1810	Approved
0.6045	Remote Similarity	NPD6335	Approved
0.6043	Remote Similarity	NPD8448	Approved
0.6036	Remote Similarity	NPD6116	Phase 1
0.6032	Remote Similarity	NPD5175	Approved
0.6032	Remote Similarity	NPD5174	Approved
0.6029	Remote Similarity	NPD6908	Approved
0.6029	Remote Similarity	NPD6909	Approved
0.6028	Remote Similarity	NPD8392	Approved
0.6028	Remote Similarity	NPD8391	Approved
0.6028	Remote Similarity	NPD8390	Approved
0.6016	Remote Similarity	NPD5173	Approved
0.6015	Remote Similarity	NPD6868	Approved
0.6014	Remote Similarity	NPD8342	Approved
0.6014	Remote Similarity	NPD8341	Approved
0.6014	Remote Similarity	NPD8340	Approved
0.6014	Remote Similarity	NPD8299	Approved
0.6	Remote Similarity	NPD5223	Approved
0.6	Remote Similarity	NPD5344	Discontinued
0.5984	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5984	Remote Similarity	NPD5141	Approved
0.5971	Remote Similarity	NPD8451	Approved
0.597	Remote Similarity	NPD6317	Approved
0.5969	Remote Similarity	NPD4730	Approved
0.5969	Remote Similarity	NPD4729	Approved
0.5966	Remote Similarity	NPD4753	Phase 2
0.5948	Remote Similarity	NPD3668	Phase 3
0.5946	Remote Similarity	NPD6117	Approved
0.5944	Remote Similarity	NPD8338	Approved
0.5942	Remote Similarity	NPD7829	Approved
0.5942	Remote Similarity	NPD7830	Approved
0.5935	Remote Similarity	NPD7732	Phase 3

Structure

NPC185466 OpenBabel07101718192D 85 95 0 0 1 0 0 0 0 0999 V2000 2.7281 -2.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 3.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 1.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7114 3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 2.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8544 4.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4266 -3.4634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4266 2.4738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7127 -0.4948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5709 -1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7139 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7139 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2848 -1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2848 1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8544 5.4424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4266 -4.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5696 2.9686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7127 -1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9975 5.9372 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5696 -4.9477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7127 2.4738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1418 0.9895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1405 5.4424 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7127 -4.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8557 -1.9791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7127 1.4843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1405 4.4529 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9987 1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7127 -3.4634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9987 -1.4843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5696 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8552 2.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -1.9791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 2.9686 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5709 -0.4948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8570 -0.4948 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 -1.7139 0.9895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5684 4.4529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1405 -3.4634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7114 5.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 -4.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 3.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -1.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9975 6.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -5.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 5.9372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -4.9477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 3.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 2.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 3.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4731 1.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9975 3.9581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 1.4843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5696 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -1.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 0.9895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8557 -2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 2 53 1 0 0 0 0 5 56 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 15 24 1 0 0 0 0 15 54 1 0 0 0 0 16 32 1 0 0 0 0 16 57 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 25 1 0 0 0 0 19 75 1 0 0 0 0 20 76 1 0 0 0 0 21 29 1 0 0 0 0 21 77 1 0 0 0 0 22 58 1 0 0 0 0 22 78 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 1 0 0 0 25 34 1 0 0 0 0 25 61 1 1 0 0 0 26 17 1 1 0 0 0 26 35 1 0 0 0 0 26 79 1 0 0 0 0 27 18 1 6 0 0 0 27 36 1 0 0 0 0 27 80 1 0 0 0 0 28 20 1 1 0 0 0 28 37 1 0 0 0 0 28 81 1 0 0 0 0 29 38 1 0 0 0 0 29 82 1 6 0 0 0 30 53 1 0 0 0 0 30 55 1 6 0 0 0 31 55 1 6 0 0 0 31 56 1 0 0 0 0 32 58 1 1 0 0 0 32 62 1 0 0 0 0 33 53 1 0 0 0 0 33 83 1 6 0 0 0 34 42 1 0 0 0 0 34 63 1 1 0 0 0 35 39 1 0 0 0 0 35 64 1 6 0 0 0 36 40 1 0 0 0 0 36 65 1 1 0 0 0 37 41 1 0 0 0 0 37 66 1 6 0 0 0 38 45 1 0 0 0 0 38 67 1 6 0 0 0 39 43 1 0 0 0 0 39 68 1 1 0 0 0 40 44 1 0 0 0 0 40 69 1 6 0 0 0 41 46 1 0 0 0 0 41 70 1 1 0 0 0 42 48 1 0 0 0 0 42 71 1 6 0 0 0 43 47 1 0 0 0 0 43 72 1 6 0 0 0 44 49 1 0 0 0 0 44 73 1 1 0 0 0 45 50 1 0 0 0 0 45 85 1 1 0 0 0 46 51 1 0 0 0 0 46 84 1 6 0 0 0 47 76 1 1 0 0 0 47 79 1 0 0 0 0 48 75 1 0 0 0 0 48 84 1 1 0 0 0 49 80 1 0 0 0 0 49 85 1 6 0 0 0 50 77 1 0 0 0 0 50 83 1 6 0 0 0 51 81 1 0 0 0 0 51 82 1 1 0 0 0 52 54 1 0 0 0 0 52 74 2 0 0 0 0 52 78 1 0 0 0 0 54 3 1 1 0 0 0 55 4 1 6 0 0 0 56 57 1 1 0 0 0 57 6 1 1 0 0 0 58 14 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44566611
ChEMBL	CHEMBL505904
ZINC

Physicochemical Properties

Molecular Weight:	1220.58
ALogP:	-6.6381
MLogP:	4.87
XLogP:	-0.537
# Rotatable Bonds:	34
Polar Surface Area:	422.05
# H-Bond Aceptor:	27
# H-Bond Donor:	15
# Rings:	10
# Heavy Atoms:	85

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