NPASS Natural Product

Natural Product: NPC471373

Natural Product ID:	NPC471373
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C52H86O22
Standard InCHIKey:	OYVQJBLDKZFXNW-CSYCFBBXSA-N
Standard InCHI:	InChI=1S/C52H86O22/c1-46(2)13-14-51-22-68-52(29(51)15-46)12-8-28-47(3)10-9-31(48(4,21-55)27(47)7-11-49(28,5)50(52,6)16-30(51)57)72-44-40(35(61)26(20-67-44)71-43-39(65)36(62)33(59)24(17-53)69-43)74-45-41(37(63)34(60)25(18-54)70-45)73-42-38(64)32(58)23(56)19-66-42/h23-45,53-65H,7-22H2,1-6H3/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,47+,48+,49-,50+,51-,52+/m1/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]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[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
NPO33016	lysimachia parvifolia	Species	Primulaceae	Eukaryota				PMID[23911853]

Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	5
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2980	nM	17360571
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	1610	nM	20554208
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	2910	nM	17008103
NPT2015	Cell Line	U-266	Homo sapiens	IC50	=	3540	nM	16124784
NPT81	Cell Line	A549	Homo sapiens	IC50	=	2200	nM	DrugMatrix in vitro pharmacology data
NPT515	Cell Line	SGC-7901	Homo sapiens	IC50	=	3620	nM	20038624

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 NPC471373 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	276
0.1-0.2	2648
0.2-0.3	7141
0.3-0.4	10094
0.4-0.5	5107
0.5-0.6	3148
0.6-0.7	1477
0.7-0.8	750
0.8-0.85	110
0.85-0.9	114
0.9-0.95	6
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC77717
1.0	High Similarity	NPC148593
1.0	High Similarity	NPC267238
1.0	High Similarity	NPC253611
0.9886	High Similarity	NPC471424
0.9886	High Similarity	NPC205129
0.9886	High Similarity	NPC106701
0.9886	High Similarity	NPC471425
0.9886	High Similarity	NPC189575
0.9886	High Similarity	NPC471429
0.9885	High Similarity	NPC470623
0.9885	High Similarity	NPC171741
0.9885	High Similarity	NPC18724
0.9885	High Similarity	NPC323231
0.9885	High Similarity	NPC224003
0.956	High Similarity	NPC209798
0.956	High Similarity	NPC471374
0.956	High Similarity	NPC471375
0.9457	High Similarity	NPC471426
0.9457	High Similarity	NPC471428
0.9457	High Similarity	NPC471427
0.9457	High Similarity	NPC51579
0.9121	High Similarity	NPC305418
0.9022	High Similarity	NPC477494
0.8925	High Similarity	NPC139271
0.8925	High Similarity	NPC304011
0.8901	High Similarity	NPC210759
0.8901	High Similarity	NPC307167
0.8901	High Similarity	NPC229801
0.8889	High Similarity	NPC131466
0.8878	High Similarity	NPC126753
0.8878	High Similarity	NPC475234
0.8878	High Similarity	NPC40716
0.8878	High Similarity	NPC138219
0.8878	High Similarity	NPC475630
0.883	High Similarity	NPC274200
0.883	High Similarity	NPC476112
0.883	High Similarity	NPC307534
0.8817	High Similarity	NPC107962
0.8817	High Similarity	NPC211354
0.8817	High Similarity	NPC206003
0.8817	High Similarity	NPC19400
0.8817	High Similarity	NPC473610
0.8817	High Similarity	NPC475351
0.8817	High Similarity	NPC6295
0.8817	High Similarity	NPC473727
0.8817	High Similarity	NPC107188
0.8804	High Similarity	NPC172838
0.8804	High Similarity	NPC137004
0.8788	High Similarity	NPC231566
0.8788	High Similarity	NPC262567
0.8788	High Similarity	NPC471626
0.8788	High Similarity	NPC207693
0.8788	High Similarity	NPC473688
0.8776	High Similarity	NPC184805
0.8776	High Similarity	NPC119628
0.8776	High Similarity	NPC273189
0.8776	High Similarity	NPC158367
0.8776	High Similarity	NPC158051
0.8737	High Similarity	NPC473518
0.8723	High Similarity	NPC121453
0.8723	High Similarity	NPC473601
0.8723	High Similarity	NPC232037
0.8723	High Similarity	NPC30856
0.8723	High Similarity	NPC475625
0.8723	High Similarity	NPC103616
0.8723	High Similarity	NPC470864
0.8723	High Similarity	NPC284104
0.8723	High Similarity	NPC97700
0.8723	High Similarity	NPC116756
0.8723	High Similarity	NPC160426
0.8723	High Similarity	NPC287483
0.8723	High Similarity	NPC128572
0.8723	High Similarity	NPC195297
0.8723	High Similarity	NPC98018
0.8723	High Similarity	NPC470863
0.8723	High Similarity	NPC475643
0.8723	High Similarity	NPC470865
0.8723	High Similarity	NPC132080
0.8723	High Similarity	NPC184617
0.8723	High Similarity	NPC84111
0.8723	High Similarity	NPC470866
0.871	High Similarity	NPC291547
0.871	High Similarity	NPC253268
0.871	High Similarity	NPC312678
0.871	High Similarity	NPC264101
0.871	High Similarity	NPC174024
0.871	High Similarity	NPC291203
0.871	High Similarity	NPC475436
0.871	High Similarity	NPC252253
0.871	High Similarity	NPC179859
0.871	High Similarity	NPC473851
0.871	High Similarity	NPC471464
0.871	High Similarity	NPC217205
0.871	High Similarity	NPC45959
0.871	High Similarity	NPC131693
0.87	High Similarity	NPC22709
0.8687	High Similarity	NPC471430
0.8681	High Similarity	NPC82955
0.8673	High Similarity	NPC267637
0.8667	High Similarity	NPC43912
0.8667	High Similarity	NPC140446
0.8632	High Similarity	NPC477222
0.8632	High Similarity	NPC51520
0.8632	High Similarity	NPC303069
0.8632	High Similarity	NPC470861
0.8632	High Similarity	NPC470862
0.8632	High Similarity	NPC115165
0.8632	High Similarity	NPC83137
0.8632	High Similarity	NPC232611
0.8632	High Similarity	NPC477223
0.8617	High Similarity	NPC474399
0.8614	High Similarity	NPC471431
0.8602	High Similarity	NPC144790
0.8602	High Similarity	NPC234352
0.8602	High Similarity	NPC88962
0.8602	High Similarity	NPC177834
0.8602	High Similarity	NPC477547
0.8602	High Similarity	NPC48339
0.8602	High Similarity	NPC250393
0.8602	High Similarity	NPC141769
0.8602	High Similarity	NPC477451
0.8602	High Similarity	NPC149400
0.8602	High Similarity	NPC249204
0.8602	High Similarity	NPC325828
0.8602	High Similarity	NPC297348
0.8587	High Similarity	NPC65550
0.8542	High Similarity	NPC291548
0.8526	High Similarity	NPC142264
0.8526	High Similarity	NPC476510
0.8526	High Similarity	NPC237071
0.8526	High Similarity	NPC238796
0.8526	High Similarity	NPC203434
0.8511	High Similarity	NPC222731
0.8511	High Similarity	NPC309866
0.8511	High Similarity	NPC473774
0.8511	High Similarity	NPC24960
0.8511	High Similarity	NPC294686
0.8495	Intermediate Similarity	NPC473830
0.8495	Intermediate Similarity	NPC204881
0.8469	Intermediate Similarity	NPC80640
0.8447	Intermediate Similarity	NPC157571
0.8444	Intermediate Similarity	NPC290612
0.8438	Intermediate Similarity	NPC233649
0.8438	Intermediate Similarity	NPC470591
0.8438	Intermediate Similarity	NPC470028
0.8431	Intermediate Similarity	NPC470622
0.8431	Intermediate Similarity	NPC66513
0.8427	Intermediate Similarity	NPC241959
0.8421	Intermediate Similarity	NPC92196
0.8421	Intermediate Similarity	NPC94582
0.8421	Intermediate Similarity	NPC57964
0.8404	Intermediate Similarity	NPC473726
0.8404	Intermediate Similarity	NPC311246
0.8404	Intermediate Similarity	NPC167644
0.8387	Intermediate Similarity	NPC473542
0.8387	Intermediate Similarity	NPC279329
0.837	Intermediate Similarity	NPC281004
0.8367	Intermediate Similarity	NPC475574
0.8352	Intermediate Similarity	NPC471411
0.8352	Intermediate Similarity	NPC471410
0.8333	Intermediate Similarity	NPC87393
0.8316	Intermediate Similarity	NPC3538
0.8316	Intermediate Similarity	NPC175
0.8316	Intermediate Similarity	NPC477224
0.8316	Intermediate Similarity	NPC113500
0.83	Intermediate Similarity	NPC476360
0.83	Intermediate Similarity	NPC476361
0.8298	Intermediate Similarity	NPC293609
0.8298	Intermediate Similarity	NPC36372
0.8298	Intermediate Similarity	NPC149966
0.8298	Intermediate Similarity	NPC5632
0.8286	Intermediate Similarity	NPC477465
0.828	Intermediate Similarity	NPC102725
0.828	Intermediate Similarity	NPC473472
0.8276	Intermediate Similarity	NPC477577
0.8276	Intermediate Similarity	NPC272841
0.8276	Intermediate Similarity	NPC177343
0.8269	Intermediate Similarity	NPC476305
0.8265	Intermediate Similarity	NPC80417
0.8247	Intermediate Similarity	NPC475207
0.8247	Intermediate Similarity	NPC210157
0.8229	Intermediate Similarity	NPC473065
0.8229	Intermediate Similarity	NPC473067
0.8229	Intermediate Similarity	NPC473064
0.8211	Intermediate Similarity	NPC277774
0.82	Intermediate Similarity	NPC123796
0.8191	Intermediate Similarity	NPC223143
0.8182	Intermediate Similarity	NPC108227
0.8182	Intermediate Similarity	NPC476512
0.8182	Intermediate Similarity	NPC476839
0.8182	Intermediate Similarity	NPC472081
0.8182	Intermediate Similarity	NPC476838
0.8173	Intermediate Similarity	NPC157474
0.8173	Intermediate Similarity	NPC110494
0.8163	Intermediate Similarity	NPC473638
0.8163	Intermediate Similarity	NPC473616
0.8144	Intermediate Similarity	NPC296936
0.8137	Intermediate Similarity	NPC14946
0.8137	Intermediate Similarity	NPC208650

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471373 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	317
0.1-0.2	3848
0.2-0.3	3440
0.3-0.4	951
0.4-0.5	418
0.5-0.6	138
0.6-0.7	43
0.7-0.8	5
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8602	High Similarity	NPD8171	Discontinued
0.7767	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD8133	Approved
0.7312	Intermediate Similarity	NPD6928	Phase 2
0.7222	Intermediate Similarity	NPD1810	Approved
0.7222	Intermediate Similarity	NPD1811	Approved
0.6983	Remote Similarity	NPD8294	Approved
0.6983	Remote Similarity	NPD8377	Approved
0.6923	Remote Similarity	NPD8379	Approved
0.6923	Remote Similarity	NPD8296	Approved
0.6923	Remote Similarity	NPD8378	Approved
0.6923	Remote Similarity	NPD8380	Approved
0.6923	Remote Similarity	NPD8335	Approved
0.6889	Remote Similarity	NPD2687	Approved
0.6889	Remote Similarity	NPD2686	Approved
0.6889	Remote Similarity	NPD2254	Approved
0.687	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6847	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.678	Remote Similarity	NPD8033	Approved
0.6778	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD3669	Approved
0.6703	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7327	Approved
0.6667	Remote Similarity	NPD8328	Phase 3
0.6667	Remote Similarity	NPD7328	Approved
0.661	Remote Similarity	NPD7516	Approved
0.6509	Remote Similarity	NPD7991	Discontinued
0.6437	Remote Similarity	NPD6123	Approved
0.6404	Remote Similarity	NPD371	Approved
0.623	Remote Similarity	NPD7503	Approved
0.6228	Remote Similarity	NPD6412	Phase 2
0.6218	Remote Similarity	NPD6940	Discontinued
0.6202	Remote Similarity	NPD8450	Suspended
0.6174	Remote Similarity	NPD8174	Phase 2
0.616	Remote Similarity	NPD7507	Approved
0.6124	Remote Similarity	NPD8449	Approved
0.6098	Remote Similarity	NPD8517	Approved
0.6098	Remote Similarity	NPD8515	Approved
0.6098	Remote Similarity	NPD8516	Approved
0.6061	Remote Similarity	NPD6114	Approved
0.6061	Remote Similarity	NPD6118	Approved
0.6061	Remote Similarity	NPD6115	Approved
0.6061	Remote Similarity	NPD6697	Approved
0.604	Remote Similarity	NPD1779	Approved
0.604	Remote Similarity	NPD1780	Approved
0.6034	Remote Similarity	NPD6686	Approved
0.6016	Remote Similarity	NPD7319	Approved
0.6	Remote Similarity	NPD7645	Phase 2
0.5968	Remote Similarity	NPD8513	Phase 3
0.596	Remote Similarity	NPD6116	Phase 1
0.5938	Remote Similarity	NPD7736	Approved
0.5897	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5859	Remote Similarity	NPD6117	Approved
0.5833	Remote Similarity	NPD4787	Phase 1
0.5794	Remote Similarity	NPD6370	Approved
0.5784	Remote Similarity	NPD7525	Registered
0.578	Remote Similarity	NPD8035	Phase 2
0.578	Remote Similarity	NPD8034	Phase 2
0.5758	Remote Similarity	NPD3703	Phase 2
0.575	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.5747	Remote Similarity	NPD7346	Approved
0.5736	Remote Similarity	NPD8293	Discontinued
0.5714	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5657	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD6054	Approved
0.5635	Remote Similarity	NPD6059	Approved
0.5632	Remote Similarity	NPD890	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD889	Approved
0.5632	Remote Similarity	NPD892	Phase 3
0.5632	Remote Similarity	NPD895	Approved
0.5632	Remote Similarity	NPD891	Phase 3
0.5632	Remote Similarity	NPD887	Approved
0.5632	Remote Similarity	NPD893	Approved
0.5632	Remote Similarity	NPD894	Approved
0.5632	Remote Similarity	NPD888	Phase 3
0.5618	Remote Similarity	NPD2267	Suspended
0.5612	Remote Similarity	NPD4809	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD4808	Clinical (unspecified phase)

Structure

NPC471373 OpenBabel07101718332D 74 83 0 0 1 0 0 0 0 0999 V2000 3.3216 -2.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -3.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 -0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 2.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -2.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 -2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -1.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 -1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 9.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5416 6.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0721 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1896 4.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0571 0.6499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3760 8.2656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5267 5.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0630 5.2400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5050 0.6827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2579 0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2172 -1.6034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1447 1.7534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1837 0.1629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5026 7.7786 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3851 4.6753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9214 4.7271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4876 6.7787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3702 3.6754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3253 0.6758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3461 6.2658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9065 3.7273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4968 3.1884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3402 1.6757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2195 6.7528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0330 3.2403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6383 3.7013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3271 -2.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1339 1.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2471 -0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6182 -0.3693 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5325 9.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4150 6.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6208 0.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9156 0.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -2.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1688 -0.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 8.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2585 5.1623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7948 5.2141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 6.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2286 3.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4519 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 5.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2137 2.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 3.7532 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 4.2344 7.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6533 4.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 6.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0181 2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4818 2.1886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 3.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 2 46 1 0 0 0 0 5 49 1 0 0 0 0 6 50 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 47 1 0 0 0 0 11 49 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 15 29 1 0 0 0 0 15 46 1 0 0 0 0 16 30 1 0 0 0 0 16 50 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 66 1 0 0 0 0 20 26 1 0 0 0 0 20 67 1 0 0 0 0 21 48 1 0 0 0 0 21 55 1 0 0 0 0 22 51 1 0 0 0 0 22 68 1 0 0 0 0 23 32 1 0 0 0 0 23 56 1 1 0 0 0 24 17 1 1 0 0 0 24 33 1 0 0 0 0 24 69 1 0 0 0 0 25 18 1 6 0 0 0 25 34 1 0 0 0 0 25 70 1 0 0 0 0 26 35 1 0 0 0 0 26 71 1 6 0 0 0 27 47 1 6 0 0 0 27 48 1 0 0 0 0 28 47 1 6 0 0 0 28 49 1 0 0 0 0 29 51 1 6 0 0 0 29 52 1 0 0 0 0 30 51 1 1 0 0 0 30 57 1 0 0 0 0 31 48 1 6 0 0 0 31 72 1 0 0 0 0 32 38 1 0 0 0 0 32 58 1 6 0 0 0 33 36 1 0 0 0 0 33 59 1 6 0 0 0 34 37 1 0 0 0 0 34 60 1 1 0 0 0 35 40 1 0 0 0 0 35 61 1 6 0 0 0 36 39 1 0 0 0 0 36 62 1 1 0 0 0 37 41 1 0 0 0 0 37 63 1 6 0 0 0 38 42 1 0 0 0 0 38 64 1 1 0 0 0 39 43 1 0 0 0 0 39 65 1 6 0 0 0 40 44 1 0 0 0 0 40 74 1 1 0 0 0 41 45 1 0 0 0 0 41 73 1 1 0 0 0 42 66 1 0 0 0 0 42 73 1 6 0 0 0 43 69 1 0 0 0 0 43 71 1 1 0 0 0 44 67 1 0 0 0 0 44 72 1 6 0 0 0 45 70 1 0 0 0 0 45 74 1 6 0 0 0 47 3 1 6 0 0 0 48 4 1 6 0 0 0 49 50 1 1 0 0 0 50 52 1 6 0 0 0 51 14 1 1 0 0 0 52 12 1 1 0 0 0 52 68 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73356801
ChEMBL	CHEMBL2420028
ZINC

Physicochemical Properties

Molecular Weight:	1062.56
ALogP:	-5.4146
MLogP:	4.76
XLogP:	1.653
# Rotatable Bonds:	30
Polar Surface Area:	346.06
# H-Bond Aceptor:	22
# H-Bond Donor:	13
# Rings:	10
# Heavy Atoms:	74

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