NPASS Natural Product

Natural Product: NPC164389

Natural Product ID:	NPC164389
Common Name:	Asterlingulatoside B
IUPAC Name:	[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Synonyms:
Molecular Formula:	C47H76O17
Standard InCHIKey:	LKZZRBXFKDZGIP-GCWSANJMSA-N
Standard InCHI:	InChI=1S/C47H76O17/c1-21-30(51)33(54)35(56)38(60-21)63-37-31(52)24(49)20-59-40(37)64-41(58)47-16-15-42(2,3)17-23(47)22-9-10-27-44(6)13-12-29(62-39-36(57)34(55)32(53)25(19-48)61-39)43(4,5)26(44)11-14-45(27,7)46(22,8)18-28(47)50/h9,21,23-40,48-57H,10-20H2,1-8H3/t21-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](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)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)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
NPO26359	Aster lingulatus	Species	Asteraceae	Eukaryota				PMID[9249983]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	70400	nM	Open TG-GATES in vivo data: Hematology

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 NPC164389 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	181
0.1-0.2	985
0.2-0.3	3047
0.3-0.4	5677
0.4-0.5	9240
0.5-0.6	5440
0.6-0.7	3760
0.7-0.8	1700
0.8-0.85	346
0.85-0.9	193
0.9-0.95	157
0.95-1	163

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC475486
0.9906	High Similarity	NPC291903
0.9906	High Similarity	NPC288205
0.9906	High Similarity	NPC26626
0.9906	High Similarity	NPC75287
0.9906	High Similarity	NPC305267
0.9906	High Similarity	NPC476992
0.9906	High Similarity	NPC51465
0.9906	High Similarity	NPC37134
0.9813	High Similarity	NPC191827
0.9813	High Similarity	NPC69811
0.9813	High Similarity	NPC475514
0.9813	High Similarity	NPC220160
0.9813	High Similarity	NPC323359
0.9813	High Similarity	NPC309223
0.9813	High Similarity	NPC475209
0.9813	High Similarity	NPC123522
0.9813	High Similarity	NPC102505
0.9813	High Similarity	NPC286457
0.9813	High Similarity	NPC473452
0.9813	High Similarity	NPC33012
0.9813	High Similarity	NPC475119
0.9813	High Similarity	NPC104137
0.9813	High Similarity	NPC8524
0.9813	High Similarity	NPC470876
0.9813	High Similarity	NPC85154
0.9813	High Similarity	NPC300419
0.9813	High Similarity	NPC473824
0.981	High Similarity	NPC104400
0.981	High Similarity	NPC104071
0.981	High Similarity	NPC473373
0.981	High Similarity	NPC1046
0.981	High Similarity	NPC101744
0.981	High Similarity	NPC475516
0.981	High Similarity	NPC292677
0.981	High Similarity	NPC471383
0.981	High Similarity	NPC139044
0.981	High Similarity	NPC109079
0.981	High Similarity	NPC79718
0.981	High Similarity	NPC475504
0.981	High Similarity	NPC10320
0.981	High Similarity	NPC276093
0.981	High Similarity	NPC257468
0.981	High Similarity	NPC469946
0.981	High Similarity	NPC80843
0.981	High Similarity	NPC102439
0.981	High Similarity	NPC324875
0.9722	High Similarity	NPC232237
0.9722	High Similarity	NPC105800
0.9722	High Similarity	NPC237191
0.9722	High Similarity	NPC473459
0.9717	High Similarity	NPC473343
0.9717	High Similarity	NPC475208
0.9717	High Similarity	NPC323341
0.9717	High Similarity	NPC238935
0.9717	High Similarity	NPC155410
0.9717	High Similarity	NPC295823
0.9717	High Similarity	NPC134835
0.9717	High Similarity	NPC475467
0.9717	High Similarity	NPC258885
0.9717	High Similarity	NPC124296
0.9717	High Similarity	NPC166422
0.9717	High Similarity	NPC163183
0.9717	High Similarity	NPC151543
0.9717	High Similarity	NPC133818
0.9717	High Similarity	NPC192600
0.9717	High Similarity	NPC96641
0.9717	High Similarity	NPC150400
0.9717	High Similarity	NPC174720
0.9717	High Similarity	NPC241909
0.9717	High Similarity	NPC114304
0.9717	High Similarity	NPC475287
0.9717	High Similarity	NPC46665
0.9717	High Similarity	NPC473826
0.9717	High Similarity	NPC219180
0.9717	High Similarity	NPC251263
0.9717	High Similarity	NPC73318
0.9717	High Similarity	NPC309714
0.9717	High Similarity	NPC114287
0.9714	High Similarity	NPC31839
0.9714	High Similarity	NPC164419
0.9633	High Similarity	NPC51564
0.9633	High Similarity	NPC471577
0.9633	High Similarity	NPC473386
0.9633	High Similarity	NPC135849
0.9633	High Similarity	NPC25663
0.9633	High Similarity	NPC207738
0.963	High Similarity	NPC471580
0.9626	High Similarity	NPC250247
0.9626	High Similarity	NPC71065
0.9626	High Similarity	NPC4328
0.9626	High Similarity	NPC41061
0.9626	High Similarity	NPC309907
0.9626	High Similarity	NPC469782
0.9626	High Similarity	NPC161717
0.9626	High Similarity	NPC475160
0.9626	High Similarity	NPC298034
0.9626	High Similarity	NPC65105
0.9626	High Similarity	NPC204414
0.9626	High Similarity	NPC473714
0.9626	High Similarity	NPC236638
0.9626	High Similarity	NPC43550
0.9626	High Similarity	NPC79643
0.9626	High Similarity	NPC119592
0.9626	High Similarity	NPC294453
0.9626	High Similarity	NPC471385
0.9626	High Similarity	NPC57484
0.9626	High Similarity	NPC475140
0.9626	High Similarity	NPC471550
0.9626	High Similarity	NPC202828
0.9626	High Similarity	NPC67857
0.9626	High Similarity	NPC224381
0.9626	High Similarity	NPC305981
0.9626	High Similarity	NPC476068
0.9626	High Similarity	NPC293330
0.9626	High Similarity	NPC60557
0.9626	High Similarity	NPC76972
0.9626	High Similarity	NPC123199
0.9626	High Similarity	NPC54636
0.9626	High Similarity	NPC100639
0.9626	High Similarity	NPC70809
0.9626	High Similarity	NPC261506
0.9626	High Similarity	NPC227551
0.9623	High Similarity	NPC473383
0.9623	High Similarity	NPC48249
0.9623	High Similarity	NPC139894
0.9619	High Similarity	NPC270667
0.9619	High Similarity	NPC242611
0.9619	High Similarity	NPC29069
0.9619	High Similarity	NPC474589
0.9619	High Similarity	NPC174679
0.9619	High Similarity	NPC164194
0.9619	High Similarity	NPC279554
0.9619	High Similarity	NPC59804
0.9619	High Similarity	NPC56713
0.9619	High Similarity	NPC136877
0.9619	High Similarity	NPC127056
0.9619	High Similarity	NPC475296
0.9619	High Similarity	NPC90856
0.9545	High Similarity	NPC37860
0.9545	High Similarity	NPC476991
0.9545	High Similarity	NPC142151
0.9545	High Similarity	NPC267694
0.9545	High Similarity	NPC144644
0.9545	High Similarity	NPC110385
0.9545	High Similarity	NPC153673
0.9545	High Similarity	NPC473645
0.9537	High Similarity	NPC471384
0.9537	High Similarity	NPC161674
0.9537	High Similarity	NPC58448
0.9537	High Similarity	NPC160415
0.9528	High Similarity	NPC235841
0.9528	High Similarity	NPC179434
0.9528	High Similarity	NPC297208
0.9528	High Similarity	NPC473481
0.9528	High Similarity	NPC108748
0.9528	High Similarity	NPC30397
0.9528	High Similarity	NPC211798
0.9524	High Similarity	NPC306746
0.9524	High Similarity	NPC204407
0.9524	High Similarity	NPC167383
0.9524	High Similarity	NPC57362
0.9524	High Similarity	NPC237503
0.9459	High Similarity	NPC293031
0.9459	High Similarity	NPC159309
0.9459	High Similarity	NPC114484
0.9459	High Similarity	NPC222580
0.9459	High Similarity	NPC104372
0.9459	High Similarity	NPC86222
0.9459	High Similarity	NPC275225
0.9459	High Similarity	NPC51099
0.9459	High Similarity	NPC62725
0.9459	High Similarity	NPC68767
0.9459	High Similarity	NPC11242
0.9459	High Similarity	NPC171544
0.9459	High Similarity	NPC297263
0.9459	High Similarity	NPC223301
0.9459	High Similarity	NPC301449
0.9459	High Similarity	NPC22956
0.9459	High Similarity	NPC64715
0.9459	High Similarity	NPC31838
0.945	High Similarity	NPC68175
0.945	High Similarity	NPC185466
0.945	High Similarity	NPC110633
0.945	High Similarity	NPC471547
0.945	High Similarity	NPC148417
0.945	High Similarity	NPC136768
0.9439	High Similarity	NPC100383
0.9439	High Similarity	NPC256798
0.9439	High Similarity	NPC128925
0.9434	High Similarity	NPC68419
0.9434	High Similarity	NPC476887
0.9434	High Similarity	NPC78046
0.9434	High Similarity	NPC476886
0.9434	High Similarity	NPC7870
0.9434	High Similarity	NPC476881
0.9434	High Similarity	NPC476885
0.9434	High Similarity	NPC108709
0.9434	High Similarity	NPC476884
0.9434	High Similarity	NPC199457

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC164389 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	1546
0.2-0.3	3721
0.3-0.4	2419
0.4-0.5	734
0.5-0.6	338
0.6-0.7	169
0.7-0.8	44
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9123	High Similarity	NPD8328	Phase 3
0.8929	High Similarity	NPD8295	Clinical (unspecified phase)
0.8636	High Similarity	NPD8132	Clinical (unspecified phase)
0.8496	Intermediate Similarity	NPD8133	Approved
0.7965	Intermediate Similarity	NPD6412	Phase 2
0.7917	Intermediate Similarity	NPD8377	Approved
0.7917	Intermediate Similarity	NPD8294	Approved
0.7895	Intermediate Similarity	NPD6686	Approved
0.7851	Intermediate Similarity	NPD8296	Approved
0.7851	Intermediate Similarity	NPD8335	Approved
0.7851	Intermediate Similarity	NPD8380	Approved
0.7851	Intermediate Similarity	NPD8516	Approved
0.7851	Intermediate Similarity	NPD8379	Approved
0.7851	Intermediate Similarity	NPD8517	Approved
0.7851	Intermediate Similarity	NPD8513	Phase 3
0.7851	Intermediate Similarity	NPD8515	Approved
0.7851	Intermediate Similarity	NPD8378	Approved
0.784	Intermediate Similarity	NPD7319	Approved
0.7778	Intermediate Similarity	NPD7748	Approved
0.776	Intermediate Similarity	NPD7736	Approved
0.7742	Intermediate Similarity	NPD7507	Approved
0.7727	Intermediate Similarity	NPD7902	Approved
0.7705	Intermediate Similarity	NPD8033	Approved
0.7593	Intermediate Similarity	NPD7515	Phase 2
0.754	Intermediate Similarity	NPD8293	Discontinued
0.7459	Intermediate Similarity	NPD7328	Approved
0.7459	Intermediate Similarity	NPD7327	Approved
0.7455	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD7900	Approved
0.7398	Intermediate Similarity	NPD7516	Approved
0.736	Intermediate Similarity	NPD6370	Approved
0.7328	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.728	Intermediate Similarity	NPD7503	Approved
0.7244	Intermediate Similarity	NPD7492	Approved
0.72	Intermediate Similarity	NPD6059	Approved
0.72	Intermediate Similarity	NPD6319	Approved
0.72	Intermediate Similarity	NPD6054	Approved
0.7188	Intermediate Similarity	NPD6616	Approved
0.7143	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7132	Intermediate Similarity	NPD7078	Approved
0.7117	Intermediate Similarity	NPD8035	Phase 2
0.7117	Intermediate Similarity	NPD8034	Phase 2
0.7107	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD6882	Approved
0.7049	Intermediate Similarity	NPD8297	Approved
0.7043	Intermediate Similarity	NPD7638	Approved
0.7008	Intermediate Similarity	NPD6016	Approved
0.7008	Intermediate Similarity	NPD6015	Approved
0.6983	Remote Similarity	NPD7640	Approved
0.6983	Remote Similarity	NPD7639	Approved
0.6964	Remote Similarity	NPD6411	Approved
0.696	Remote Similarity	NPD7115	Discovery
0.696	Remote Similarity	NPD6009	Approved
0.6953	Remote Similarity	NPD5988	Approved
0.6952	Remote Similarity	NPD7645	Phase 2
0.6942	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6903	Remote Similarity	NPD6399	Phase 3
0.6903	Remote Similarity	NPD8171	Discontinued
0.6899	Remote Similarity	NPD6067	Discontinued
0.6881	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.687	Remote Similarity	NPD8074	Phase 3
0.6855	Remote Similarity	NPD4632	Approved
0.6833	Remote Similarity	NPD6675	Approved
0.6833	Remote Similarity	NPD7128	Approved
0.6833	Remote Similarity	NPD5739	Approved
0.6833	Remote Similarity	NPD6402	Approved
0.6803	Remote Similarity	NPD6372	Approved
0.6803	Remote Similarity	NPD6373	Approved
0.6786	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD6101	Approved
0.6752	Remote Similarity	NPD4225	Approved
0.6748	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6721	Remote Similarity	NPD6899	Approved
0.6721	Remote Similarity	NPD6881	Approved
0.6721	Remote Similarity	NPD7320	Approved
0.6694	Remote Similarity	NPD6649	Approved
0.6694	Remote Similarity	NPD6650	Approved
0.6694	Remote Similarity	NPD8130	Phase 1
0.6692	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD7983	Approved
0.6639	Remote Similarity	NPD5697	Approved
0.6639	Remote Similarity	NPD5701	Approved
0.6615	Remote Similarity	NPD6921	Approved
0.6613	Remote Similarity	NPD6883	Approved
0.6613	Remote Similarity	NPD7290	Approved
0.6613	Remote Similarity	NPD4634	Approved
0.6613	Remote Similarity	NPD7102	Approved
0.6609	Remote Similarity	NPD5778	Approved
0.6609	Remote Similarity	NPD5779	Approved
0.6579	Remote Similarity	NPD6698	Approved
0.6579	Remote Similarity	NPD46	Approved
0.6569	Remote Similarity	NPD8450	Suspended
0.656	Remote Similarity	NPD6617	Approved
0.656	Remote Similarity	NPD6869	Approved
0.656	Remote Similarity	NPD6847	Approved
0.6549	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD6012	Approved
0.6532	Remote Similarity	NPD6014	Approved
0.6532	Remote Similarity	NPD6013	Approved
0.6525	Remote Similarity	NPD6084	Phase 2
0.6525	Remote Similarity	NPD6083	Phase 2
0.6518	Remote Similarity	NPD3618	Phase 1
0.6515	Remote Similarity	NPD7604	Phase 2
0.6504	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD8449	Approved
0.6491	Remote Similarity	NPD5328	Approved
0.6489	Remote Similarity	NPD5983	Phase 2
0.6486	Remote Similarity	NPD4786	Approved
0.646	Remote Similarity	NPD3573	Approved
0.6455	Remote Similarity	NPD3667	Approved
0.6452	Remote Similarity	NPD6011	Approved
0.6446	Remote Similarity	NPD7632	Discontinued
0.6444	Remote Similarity	NPD8336	Approved
0.6444	Remote Similarity	NPD8337	Approved
0.6434	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6429	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6423	Remote Similarity	NPD6008	Approved
0.6418	Remote Similarity	NPD6336	Discontinued
0.6396	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6396	Remote Similarity	NPD3669	Approved
0.6387	Remote Similarity	NPD4755	Approved
0.6379	Remote Similarity	NPD6079	Approved
0.6372	Remote Similarity	NPD7146	Approved
0.6372	Remote Similarity	NPD5330	Approved
0.6372	Remote Similarity	NPD7521	Approved
0.6372	Remote Similarity	NPD6684	Approved
0.6372	Remote Similarity	NPD7334	Approved
0.6372	Remote Similarity	NPD6409	Approved
0.637	Remote Similarity	NPD8448	Approved
0.6357	Remote Similarity	NPD6940	Discontinued
0.635	Remote Similarity	NPD8390	Approved
0.635	Remote Similarity	NPD8391	Approved
0.635	Remote Similarity	NPD8392	Approved
0.6348	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD8299	Approved
0.6343	Remote Similarity	NPD8340	Approved
0.6343	Remote Similarity	NPD8342	Approved
0.6343	Remote Similarity	NPD8341	Approved
0.6333	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6325	Remote Similarity	NPD4202	Approved
0.6303	Remote Similarity	NPD7839	Suspended
0.6296	Remote Similarity	NPD8451	Approved
0.6281	Remote Similarity	NPD4696	Approved
0.6281	Remote Similarity	NPD4700	Approved
0.6281	Remote Similarity	NPD5286	Approved
0.6281	Remote Similarity	NPD5285	Approved
0.6273	Remote Similarity	NPD7525	Registered
0.6269	Remote Similarity	NPD7829	Approved
0.6269	Remote Similarity	NPD7830	Approved
0.6261	Remote Similarity	NPD6672	Approved
0.6261	Remote Similarity	NPD6903	Approved
0.6261	Remote Similarity	NPD5737	Approved
0.6259	Remote Similarity	NPD8338	Approved
0.6259	Remote Similarity	NPD7625	Phase 1
0.6241	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6241	Remote Similarity	NPD8444	Approved
0.6239	Remote Similarity	NPD6697	Approved
0.6239	Remote Similarity	NPD6115	Approved
0.6239	Remote Similarity	NPD6114	Approved
0.6239	Remote Similarity	NPD7637	Suspended
0.6239	Remote Similarity	NPD6118	Approved
0.6232	Remote Similarity	NPD5956	Approved
0.6231	Remote Similarity	NPD6274	Approved
0.6218	Remote Similarity	NPD5695	Phase 3
0.6216	Remote Similarity	NPD1780	Approved
0.6216	Remote Similarity	NPD1779	Approved
0.6212	Remote Similarity	NPD7101	Approved
0.6212	Remote Similarity	NPD7100	Approved
0.6198	Remote Similarity	NPD5696	Approved
0.6195	Remote Similarity	NPD3666	Approved
0.6195	Remote Similarity	NPD3665	Phase 1
0.6195	Remote Similarity	NPD3133	Approved
0.6194	Remote Similarity	NPD8080	Discontinued
0.6179	Remote Similarity	NPD4633	Approved
0.6179	Remote Similarity	NPD5225	Approved
0.6179	Remote Similarity	NPD5224	Approved
0.6179	Remote Similarity	NPD5211	Phase 2
0.6179	Remote Similarity	NPD5226	Approved
0.6167	Remote Similarity	NPD5221	Approved
0.6167	Remote Similarity	NPD4697	Phase 3
0.6167	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6167	Remote Similarity	NPD5222	Approved
0.616	Remote Similarity	NPD4767	Approved
0.616	Remote Similarity	NPD4768	Approved
0.6147	Remote Similarity	NPD6116	Phase 1
0.6136	Remote Similarity	NPD6335	Approved
0.6129	Remote Similarity	NPD5174	Approved
0.6129	Remote Similarity	NPD5175	Approved
0.6127	Remote Similarity	NPD8387	Clinical (unspecified phase)
0.6119	Remote Similarity	NPD6909	Approved
0.6119	Remote Similarity	NPD6908	Approved
0.6116	Remote Similarity	NPD5173	Approved
0.6111	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.6107	Remote Similarity	NPD6868	Approved
0.6098	Remote Similarity	NPD5223	Approved
0.6098	Remote Similarity	NPD5344	Discontinued
0.6094	Remote Similarity	NPD6371	Approved
0.6087	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6083	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.608	Remote Similarity	NPD5141	Approved

Structure

NPC164389 OpenBabel07101719132D 64 71 0 0 1 0 0 0 0 0999 V2000 -9.1328 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 3.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 -0.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -4.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1233 -2.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4451 0.1680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0627 -2.2143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2115 -4.3767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5269 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6846 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6846 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2115 -1.4589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6968 1.1075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3145 -1.2749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0538 -4.8630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0091 1.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8961 -4.3767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0696 1.5435 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8961 -3.4041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6267 -0.5871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8179 0.6040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0538 -2.9178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6873 -0.8389 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0601 -0.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 2.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 -1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 -0.4863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8423 -0.4863 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 -1.6846 0.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3692 -5.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7505 -2.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6363 1.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2539 -1.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -5.8356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2608 2.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -4.8630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 2.2312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7384 -2.9178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 -1.3423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4355 -1.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 -0.0837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -3.4041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8785 0.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -0.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 7 45 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 47 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 48 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 1 1 1 0 0 0 21 30 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 1 0 0 0 24 31 1 0 0 0 0 24 49 1 6 0 0 0 25 19 1 1 0 0 0 25 32 1 0 0 0 0 25 61 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 6 0 0 0 27 44 1 6 0 0 0 27 45 1 0 0 0 0 28 47 1 1 0 0 0 28 50 1 0 0 0 0 29 43 1 0 0 0 0 29 62 1 6 0 0 0 30 33 1 0 0 0 0 30 51 1 6 0 0 0 31 37 1 0 0 0 0 31 52 1 6 0 0 0 32 34 1 0 0 0 0 32 53 1 6 0 0 0 33 35 1 0 0 0 0 33 54 1 1 0 0 0 34 36 1 0 0 0 0 34 55 1 1 0 0 0 35 38 1 0 0 0 0 35 56 1 1 0 0 0 36 39 1 0 0 0 0 36 57 1 6 0 0 0 37 40 1 0 0 0 0 37 63 1 1 0 0 0 38 60 1 0 0 0 0 38 63 1 6 0 0 0 39 61 1 0 0 0 0 39 62 1 1 0 0 0 40 59 1 0 0 0 0 40 64 1 6 0 0 0 41 58 2 0 0 0 0 41 64 1 0 0 0 0 44 6 1 6 0 0 0 45 46 1 1 0 0 0 46 8 1 1 0 0 0 47 41 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10772092
ChEMBL	CHEMBL525427
ZINC

Physicochemical Properties

Molecular Weight:	912.51
ALogP:	-2.8308
MLogP:	4.76
XLogP:	5.024
# Rotatable Bonds:	26
Polar Surface Area:	274.75
# H-Bond Aceptor:	17
# H-Bond Donor:	10
# Rings:	8
# Heavy Atoms:	64

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