NPASS Natural Product

Natural Product: NPC233391

Natural Product ID:	NPC233391
Common Name:	Namonin B
IUPAC Name:
Synonyms:	Namonin B
Molecular Formula:	C57H84O26
Standard InCHIKey:	HLTKYPSACBCPIM-WGIGCRCISA-N
Standard InCHI:	InChI=1S/C57H84O26/c1-21-18-72-57(50(69)44(21)80-52-43(68)41(66)39(64)23(3)73-52)22(2)38-35(83-57)17-33-31-12-11-29-15-30(62)16-37(56(29,10)32(31)13-14-55(33,38)9)79-53-48(46(34(63)19-70-53)81-51-42(67)40(65)36(20-71-51)75-25(5)58)82-54-49(78-28(8)61)47(77-27(7)60)45(24(4)74-54)76-26(6)59/h11,22-24,30-54,62-69H,1,12-20H2,2-10H3/t22-,23+,24-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)OC(=O)C)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)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
NPO8452	Dracaena angustifolia	Species	Asparagaceae	Eukaryota	roots and rhizomes			PMID[11575942]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	1
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	27700	nM	PubChem BioAssay data set
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	=	300	nM	16038541
NPT2	Others	Unspecified		IC50	=	11800	nM	18494522

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 NPC233391 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	176
0.1-0.2	1079
0.2-0.3	3303
0.3-0.4	7132
0.4-0.5	8748
0.5-0.6	5179
0.6-0.7	3253
0.7-0.8	1415
0.8-0.85	390
0.85-0.9	131
0.9-0.95	63
0.95-1	20

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC207243
1.0	High Similarity	NPC198325
0.9909	High Similarity	NPC229962
0.9909	High Similarity	NPC195560
0.982	High Similarity	NPC50689
0.9735	High Similarity	NPC202261
0.9735	High Similarity	NPC106589
0.973	High Similarity	NPC476085
0.973	High Similarity	NPC473633
0.9727	High Similarity	NPC477807
0.9646	High Similarity	NPC43842
0.964	High Similarity	NPC160888
0.964	High Similarity	NPC475403
0.9636	High Similarity	NPC63609
0.9636	High Similarity	NPC477030
0.9636	High Similarity	NPC477029
0.9561	High Similarity	NPC295133
0.9561	High Similarity	NPC257207
0.9545	High Similarity	NPC11548
0.9545	High Similarity	NPC477808
0.9364	High Similarity	NPC112274
0.9364	High Similarity	NPC42171
0.9292	High Similarity	NPC475357
0.9286	High Similarity	NPC477031
0.9279	High Similarity	NPC51154
0.9273	High Similarity	NPC13190
0.9273	High Similarity	NPC475247
0.9273	High Similarity	NPC294129
0.9182	High Similarity	NPC222202
0.9182	High Similarity	NPC269297
0.9182	High Similarity	NPC224314
0.9182	High Similarity	NPC87998
0.9182	High Similarity	NPC23808
0.9182	High Similarity	NPC477811
0.913	High Similarity	NPC473566
0.913	High Similarity	NPC475358
0.9115	High Similarity	NPC148965
0.9099	High Similarity	NPC13193
0.9099	High Similarity	NPC470748
0.9091	High Similarity	NPC22779
0.9091	High Similarity	NPC224098
0.9091	High Similarity	NPC248746
0.9091	High Similarity	NPC218571
0.9091	High Similarity	NPC300557
0.9091	High Similarity	NPC73243
0.9091	High Similarity	NPC477027
0.9091	High Similarity	NPC84956
0.9091	High Similarity	NPC477809
0.9091	High Similarity	NPC102016
0.9091	High Similarity	NPC244086
0.9091	High Similarity	NPC171073
0.9091	High Similarity	NPC150372
0.9091	High Similarity	NPC309278
0.9091	High Similarity	NPC475670
0.9091	High Similarity	NPC194207
0.9091	High Similarity	NPC95051
0.9091	High Similarity	NPC306131
0.9091	High Similarity	NPC475333
0.9091	High Similarity	NPC208383
0.9091	High Similarity	NPC46190
0.9091	High Similarity	NPC70204
0.9091	High Similarity	NPC475550
0.9091	High Similarity	NPC6806
0.9091	High Similarity	NPC470433
0.9091	High Similarity	NPC249265
0.9091	High Similarity	NPC477026
0.9091	High Similarity	NPC232054
0.906	High Similarity	NPC208193
0.906	High Similarity	NPC308262
0.906	High Similarity	NPC117445
0.9035	High Similarity	NPC20979
0.9027	High Similarity	NPC477810
0.9018	High Similarity	NPC244431
0.9018	High Similarity	NPC32361
0.9018	High Similarity	NPC263359
0.9018	High Similarity	NPC210569
0.9018	High Similarity	NPC31896
0.9	High Similarity	NPC476539
0.9	High Similarity	NPC476541
0.9	High Similarity	NPC476540
0.9	High Similarity	NPC295980
0.9	High Similarity	NPC98696
0.9	High Similarity	NPC476538
0.8974	High Similarity	NPC74259
0.8974	High Similarity	NPC474423
0.8947	High Similarity	NPC146652
0.8938	High Similarity	NPC469348
0.8938	High Similarity	NPC79900
0.8938	High Similarity	NPC469347
0.8938	High Similarity	NPC144068
0.8929	High Similarity	NPC114188
0.8929	High Similarity	NPC476547
0.8929	High Similarity	NPC477032
0.8929	High Similarity	NPC124677
0.8929	High Similarity	NPC477028
0.8909	High Similarity	NPC230507
0.8909	High Similarity	NPC14704
0.8909	High Similarity	NPC113044
0.8909	High Similarity	NPC161676
0.8909	High Similarity	NPC470432
0.8909	High Similarity	NPC94272
0.8909	High Similarity	NPC283829
0.8909	High Similarity	NPC305423
0.8898	High Similarity	NPC256983
0.8889	High Similarity	NPC120390
0.8889	High Similarity	NPC475590
0.8889	High Similarity	NPC314535
0.8889	High Similarity	NPC474908
0.8889	High Similarity	NPC475419
0.8889	High Similarity	NPC173555
0.886	High Similarity	NPC167183
0.886	High Similarity	NPC32707
0.885	High Similarity	NPC308140
0.8839	High Similarity	NPC247037
0.8839	High Similarity	NPC141433
0.8818	High Similarity	NPC181845
0.8818	High Similarity	NPC473923
0.8818	High Similarity	NPC473476
0.8814	High Similarity	NPC193893
0.8814	High Similarity	NPC264336
0.8803	High Similarity	NPC475556
0.8803	High Similarity	NPC107607
0.8803	High Similarity	NPC475629
0.8803	High Similarity	NPC72260
0.8793	High Similarity	NPC218093
0.8793	High Similarity	NPC10366
0.8783	High Similarity	NPC207637
0.8761	High Similarity	NPC197231
0.875	High Similarity	NPC250089
0.875	High Similarity	NPC14630
0.875	High Similarity	NPC157530
0.875	High Similarity	NPC40440
0.875	High Similarity	NPC42482
0.875	High Similarity	NPC302057
0.8739	High Similarity	NPC226642
0.8729	High Similarity	NPC475219
0.8729	High Similarity	NPC231518
0.8718	High Similarity	NPC81222
0.8718	High Similarity	NPC470897
0.8718	High Similarity	NPC291820
0.8718	High Similarity	NPC236973
0.8718	High Similarity	NPC469756
0.8718	High Similarity	NPC32177
0.8718	High Similarity	NPC292467
0.8718	High Similarity	NPC55532
0.8718	High Similarity	NPC30483
0.8707	High Similarity	NPC100048
0.8707	High Similarity	NPC476690
0.8707	High Similarity	NPC203862
0.8696	High Similarity	NPC208832
0.8684	High Similarity	NPC254255
0.8684	High Similarity	NPC19888
0.8673	High Similarity	NPC470867
0.8661	High Similarity	NPC51172
0.8661	High Similarity	NPC125324
0.8661	High Similarity	NPC49032
0.8655	High Similarity	NPC94072
0.8655	High Similarity	NPC15918
0.8655	High Similarity	NPC305771
0.8655	High Similarity	NPC169816
0.8649	High Similarity	NPC309448
0.8649	High Similarity	NPC242748
0.8644	High Similarity	NPC135369
0.8644	High Similarity	NPC475136
0.8644	High Similarity	NPC474466
0.8621	High Similarity	NPC212660
0.8609	High Similarity	NPC476671
0.8609	High Similarity	NPC476546
0.8609	High Similarity	NPC307642
0.8609	High Similarity	NPC476693
0.8596	High Similarity	NPC65167
0.8584	High Similarity	NPC151134
0.8571	High Similarity	NPC249553
0.8571	High Similarity	NPC40749
0.8571	High Similarity	NPC476543
0.8571	High Similarity	NPC476545
0.8571	High Similarity	NPC190395
0.8571	High Similarity	NPC234160
0.8571	High Similarity	NPC473469
0.8571	High Similarity	NPC475182
0.8571	High Similarity	NPC476544
0.8571	High Similarity	NPC182900
0.8559	High Similarity	NPC29639
0.8559	High Similarity	NPC93352
0.8559	High Similarity	NPC44899
0.8559	High Similarity	NPC304260
0.8559	High Similarity	NPC5883
0.8559	High Similarity	NPC329905
0.8547	High Similarity	NPC244402
0.8547	High Similarity	NPC309034
0.8547	High Similarity	NPC84987
0.8547	High Similarity	NPC34390
0.8547	High Similarity	NPC471351
0.8547	High Similarity	NPC93883
0.8547	High Similarity	NPC471355
0.8547	High Similarity	NPC471354
0.8547	High Similarity	NPC99728
0.8547	High Similarity	NPC142066
0.8547	High Similarity	NPC50305
0.8547	High Similarity	NPC77319

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC233391 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	1503
0.2-0.3	4032
0.3-0.4	2349
0.4-0.5	648
0.5-0.6	299
0.6-0.7	123
0.7-0.8	20
0.8-0.85	5
0.85-0.9	8
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8889	High Similarity	NPD8335	Approved
0.8889	High Similarity	NPD8378	Approved
0.8889	High Similarity	NPD8380	Approved
0.8889	High Similarity	NPD8296	Approved
0.8889	High Similarity	NPD8379	Approved
0.8803	High Similarity	NPD8294	Approved
0.8803	High Similarity	NPD8377	Approved
0.8729	High Similarity	NPD8033	Approved
0.8475	Intermediate Similarity	NPD7328	Approved
0.8475	Intermediate Similarity	NPD7327	Approved
0.8403	Intermediate Similarity	NPD7516	Approved
0.8136	Intermediate Similarity	NPD8133	Approved
0.8115	Intermediate Similarity	NPD7503	Approved
0.7857	Intermediate Similarity	NPD7507	Approved
0.7812	Intermediate Similarity	NPD7319	Approved
0.7627	Intermediate Similarity	NPD6412	Phase 2
0.7576	Intermediate Similarity	NPD8450	Suspended
0.75	Intermediate Similarity	NPD8449	Approved
0.75	Intermediate Similarity	NPD8171	Discontinued
0.7417	Intermediate Similarity	NPD6686	Approved
0.7402	Intermediate Similarity	NPD8516	Approved
0.7402	Intermediate Similarity	NPD8515	Approved
0.7402	Intermediate Similarity	NPD8517	Approved
0.7355	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7328	Intermediate Similarity	NPD7736	Approved
0.7287	Intermediate Similarity	NPD8328	Phase 3
0.7266	Intermediate Similarity	NPD8513	Phase 3
0.7252	Intermediate Similarity	NPD8293	Discontinued
0.7236	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7167	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD6370	Approved
0.7034	Intermediate Similarity	NPD7638	Approved
0.6975	Remote Similarity	NPD7639	Approved
0.6975	Remote Similarity	NPD7640	Approved
0.697	Remote Similarity	NPD7492	Approved
0.6944	Remote Similarity	NPD7625	Phase 1
0.6923	Remote Similarity	NPD6059	Approved
0.6923	Remote Similarity	NPD6054	Approved
0.6917	Remote Similarity	NPD6616	Approved
0.6866	Remote Similarity	NPD7078	Approved
0.6772	Remote Similarity	NPD6882	Approved
0.6772	Remote Similarity	NPD8297	Approved
0.6767	Remote Similarity	NPD6067	Discontinued
0.6742	Remote Similarity	NPD6016	Approved
0.6742	Remote Similarity	NPD6015	Approved
0.6692	Remote Similarity	NPD7115	Discovery
0.6692	Remote Similarity	NPD5988	Approved
0.6692	Remote Similarity	NPD6009	Approved
0.6667	Remote Similarity	NPD6319	Approved
0.6638	Remote Similarity	NPD6051	Approved
0.6612	Remote Similarity	NPD4225	Approved
0.661	Remote Similarity	NPD6399	Phase 3
0.6609	Remote Similarity	NPD7524	Approved
0.6589	Remote Similarity	NPD4632	Approved
0.6587	Remote Similarity	NPD7320	Approved
0.656	Remote Similarity	NPD5739	Approved
0.656	Remote Similarity	NPD6402	Approved
0.656	Remote Similarity	NPD7128	Approved
0.656	Remote Similarity	NPD6675	Approved
0.656	Remote Similarity	NPD6008	Approved
0.6535	Remote Similarity	NPD6373	Approved
0.6535	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6535	Remote Similarity	NPD6372	Approved
0.6512	Remote Similarity	NPD6053	Discontinued
0.6491	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD6881	Approved
0.6457	Remote Similarity	NPD6899	Approved
0.6452	Remote Similarity	NPD7632	Discontinued
0.6449	Remote Similarity	NPD6033	Approved
0.6434	Remote Similarity	NPD8130	Phase 1
0.6434	Remote Similarity	NPD6650	Approved
0.6434	Remote Similarity	NPD6649	Approved
0.6429	Remote Similarity	NPD6928	Phase 2
0.6404	Remote Similarity	NPD6695	Phase 3
0.6393	Remote Similarity	NPD6083	Phase 2
0.6393	Remote Similarity	NPD6084	Phase 2
0.6387	Remote Similarity	NPD7637	Suspended
0.6378	Remote Similarity	NPD5697	Approved
0.6378	Remote Similarity	NPD5701	Approved
0.6377	Remote Similarity	NPD8074	Phase 3
0.6371	Remote Similarity	NPD5344	Discontinued
0.6364	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD7290	Approved
0.6357	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6357	Remote Similarity	NPD6883	Approved
0.6357	Remote Similarity	NPD7102	Approved
0.6341	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6328	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD7750	Discontinued
0.6308	Remote Similarity	NPD6847	Approved
0.6308	Remote Similarity	NPD6869	Approved
0.6308	Remote Similarity	NPD6617	Approved
0.6283	Remote Similarity	NPD7525	Registered
0.6281	Remote Similarity	NPD7748	Approved
0.6279	Remote Similarity	NPD6012	Approved
0.6279	Remote Similarity	NPD6014	Approved
0.6279	Remote Similarity	NPD6013	Approved
0.6277	Remote Similarity	NPD7604	Phase 2
0.6273	Remote Similarity	NPD6942	Approved
0.6273	Remote Similarity	NPD7339	Approved
0.626	Remote Similarity	NPD7902	Approved
0.625	Remote Similarity	NPD8034	Phase 2
0.625	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.625	Remote Similarity	NPD8035	Phase 2
0.625	Remote Similarity	NPD5983	Phase 2
0.624	Remote Similarity	NPD4159	Approved
0.6207	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.6207	Remote Similarity	NPD4786	Approved
0.6202	Remote Similarity	NPD6011	Approved
0.6195	Remote Similarity	NPD6929	Approved
0.6195	Remote Similarity	NPD7645	Phase 2
0.6187	Remote Similarity	NPD6336	Discontinued
0.6183	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD46	Approved
0.6167	Remote Similarity	NPD6698	Approved
0.6167	Remote Similarity	NPD7838	Discovery
0.614	Remote Similarity	NPD6931	Approved
0.614	Remote Similarity	NPD6930	Phase 2
0.6134	Remote Similarity	NPD6903	Approved
0.6134	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD4755	Approved
0.6127	Remote Similarity	NPD5956	Approved
0.6124	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6116	Remote Similarity	NPD7515	Phase 2
0.6107	Remote Similarity	NPD4634	Approved
0.6102	Remote Similarity	NPD7146	Approved
0.6102	Remote Similarity	NPD6409	Approved
0.6102	Remote Similarity	NPD6684	Approved
0.6102	Remote Similarity	NPD7334	Approved
0.6102	Remote Similarity	NPD7521	Approved
0.6102	Remote Similarity	NPD5330	Approved
0.6099	Remote Similarity	NPD8336	Approved
0.6099	Remote Similarity	NPD8337	Approved
0.6098	Remote Similarity	NPD5695	Phase 3
0.6098	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6084	Remote Similarity	NPD7799	Discontinued
0.608	Remote Similarity	NPD5696	Approved
0.6066	Remote Similarity	NPD4202	Approved
0.6063	Remote Similarity	NPD5211	Phase 2
0.605	Remote Similarity	NPD4251	Approved
0.605	Remote Similarity	NPD4250	Approved
0.6034	Remote Similarity	NPD3667	Approved
0.6032	Remote Similarity	NPD5285	Approved
0.6032	Remote Similarity	NPD5286	Approved
0.6032	Remote Similarity	NPD4696	Approved
0.6032	Remote Similarity	NPD6648	Approved
0.6032	Remote Similarity	NPD4700	Approved
0.6018	Remote Similarity	NPD5776	Phase 2
0.6018	Remote Similarity	NPD6925	Approved
0.6017	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6017	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6016	Remote Similarity	NPD7900	Approved
0.6016	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6274	Approved
0.5985	Remote Similarity	NPD6371	Approved
0.5985	Remote Similarity	NPD7101	Approved
0.5985	Remote Similarity	NPD7100	Approved
0.5984	Remote Similarity	NPD7087	Discontinued
0.5984	Remote Similarity	NPD5693	Phase 1
0.5969	Remote Similarity	NPD5141	Approved
0.5966	Remote Similarity	NPD4249	Approved
0.5965	Remote Similarity	NPD7145	Approved
0.595	Remote Similarity	NPD5328	Approved
0.595	Remote Similarity	NPD4753	Phase 2
0.5938	Remote Similarity	NPD5226	Approved
0.5938	Remote Similarity	NPD5224	Approved
0.5938	Remote Similarity	NPD5225	Approved
0.5938	Remote Similarity	NPD4633	Approved
0.5932	Remote Similarity	NPD3665	Phase 1
0.5932	Remote Similarity	NPD3666	Approved
0.5932	Remote Similarity	NPD3133	Approved
0.5931	Remote Similarity	NPD8338	Approved
0.5929	Remote Similarity	NPD6933	Approved
0.5923	Remote Similarity	NPD4767	Approved
0.5923	Remote Similarity	NPD4768	Approved
0.5912	Remote Similarity	NPD6335	Approved
0.5899	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.5899	Remote Similarity	NPD6909	Approved
0.5899	Remote Similarity	NPD6921	Approved
0.5899	Remote Similarity	NPD6908	Approved
0.5893	Remote Similarity	NPD4785	Approved
0.5893	Remote Similarity	NPD4784	Approved
0.5891	Remote Similarity	NPD5174	Approved
0.5891	Remote Similarity	NPD5175	Approved
0.5882	Remote Similarity	NPD6893	Approved
0.5877	Remote Similarity	NPD6932	Approved
0.5868	Remote Similarity	NPD6672	Approved
0.5868	Remote Similarity	NPD5737	Approved
0.5862	Remote Similarity	NPD7514	Phase 3
0.5862	Remote Similarity	NPD7260	Phase 2
0.5859	Remote Similarity	NPD5223	Approved
0.5856	Remote Similarity	NPD4243	Approved
0.5854	Remote Similarity	NPD6079	Approved
0.584	Remote Similarity	NPD7991	Discontinued
0.5839	Remote Similarity	NPD6317	Approved
0.5833	Remote Similarity	NPD4730	Approved
0.5833	Remote Similarity	NPD4729	Approved
0.5833	Remote Similarity	NPD3618	Phase 1

Structure

NPC233391 OpenBabel07101718222D 83 92 0 0 1 0 0 0 0 0999 V2000 2.4010 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 5.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7437 6.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 6.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 1.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8655 1.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -0.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 0.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 -1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 2.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4601 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1735 4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6006 2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.2949 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1050 2.9127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7467 4.6405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.8870 5.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 6.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 4.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 2.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 -2.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 -2.2842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3198 -1.2949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1766 -0.8003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4631 -0.8003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4601 1.6728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9408 -0.3057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1735 5.6298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8900 -0.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5223 0.4946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0087 2.5104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3168 6.1244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1121 1.5266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4601 5.6298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3118 0.9451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7040 1.1683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8900 5.1352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6034 2.1674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0333 4.6405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7467 1.6728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0333 3.6513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9037 0.5869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4601 4.6405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4081 1.3475 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7467 0.6836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8900 3.1567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4631 0.1889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0333 -1.2949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 0.9892 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8870 4.6405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 7.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4631 5.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 1.6728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 -2.7788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3168 2.1674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 3.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3168 7.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 6.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 0.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3168 4.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 1.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 2.3313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7467 3.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0303 6.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 6.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 5.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 0.1889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 0.7660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6034 4.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 2.1674 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 21 2 0 0 0 0 2 22 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 2 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 55 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 30 1 0 0 0 0 16 37 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 72 1 0 0 0 0 19 34 1 0 0 0 0 19 70 1 0 0 0 0 20 36 1 0 0 0 0 20 71 1 0 0 0 0 21 44 1 0 0 0 0 22 38 1 0 0 0 0 22 57 1 6 0 0 0 23 3 1 6 0 0 0 23 39 1 0 0 0 0 23 73 1 0 0 0 0 24 4 1 1 0 0 0 24 45 1 0 0 0 0 24 74 1 0 0 0 0 25 58 2 0 0 0 0 25 75 1 0 0 0 0 26 59 2 0 0 0 0 26 76 1 0 0 0 0 27 60 2 0 0 0 0 27 77 1 0 0 0 0 28 61 2 0 0 0 0 28 78 1 0 0 0 0 29 56 1 0 0 0 0 30 62 1 1 0 0 0 31 12 1 6 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 1 0 0 0 33 55 1 1 0 0 0 34 46 1 0 0 0 0 34 63 1 6 0 0 0 35 17 1 1 0 0 0 35 38 1 0 0 0 0 35 83 1 0 0 0 0 36 40 1 0 0 0 0 36 75 1 1 0 0 0 37 56 1 1 0 0 0 37 79 1 0 0 0 0 38 55 1 1 0 0 0 39 41 1 0 0 0 0 39 64 1 6 0 0 0 40 42 1 0 0 0 0 40 65 1 6 0 0 0 41 43 1 0 0 0 0 41 66 1 6 0 0 0 42 51 1 0 0 0 0 42 67 1 1 0 0 0 43 52 1 0 0 0 0 43 68 1 1 0 0 0 44 50 1 0 0 0 0 44 80 1 6 0 0 0 45 47 1 0 0 0 0 45 76 1 6 0 0 0 46 48 1 0 0 0 0 46 81 1 6 0 0 0 47 49 1 0 0 0 0 47 77 1 1 0 0 0 48 53 1 0 0 0 0 48 82 1 1 0 0 0 49 54 1 0 0 0 0 49 78 1 1 0 0 0 50 57 1 6 0 0 0 50 69 1 0 0 0 0 51 71 1 0 0 0 0 51 81 1 6 0 0 0 52 73 1 0 0 0 0 52 80 1 6 0 0 0 53 70 1 0 0 0 0 53 79 1 6 0 0 0 54 74 1 0 0 0 0 54 82 1 6 0 0 0 55 9 1 1 0 0 0 56 10 1 1 0 0 0 57 72 1 6 0 0 0 57 83 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10260750
ChEMBL	CHEMBL502088
ZINC

Physicochemical Properties

Molecular Weight:	1184.53
ALogP:	-4.3563
MLogP:	4.87
XLogP:	0.142
# Rotatable Bonds:	33
Polar Surface Area:	359.34
# H-Bond Aceptor:	26
# H-Bond Donor:	8
# Rings:	10
# Heavy Atoms:	83

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