NPASS Natural Product

Natural Product: NPC471424

Natural Product ID:	NPC471424
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C64H106O30
Standard InCHIKey:	NMMYHIHPRVYSQO-SZPRDVAZSA-N
Standard InCHI:	InChI=1S/C64H106O30/c1-25-36(70)41(75)44(78)53(85-25)92-49-39(73)29(21-67)88-57(51(49)94-52-47(81)48(26(68)22-82-52)91-54-45(79)42(76)37(71)27(19-65)86-54)89-30-23-83-56(50(40(30)74)93-55-46(80)43(77)38(72)28(20-66)87-55)90-35-11-12-60(6)31(59(35,4)5)9-13-61(7)32(60)10-14-64-33-17-58(2,3)15-16-63(33,24-84-64)34(69)18-62(61,64)8/h25-57,65-81H,9-24H2,1-8H3/t25-,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+,52-,53-,54-,55-,56-,57-,60-,61+,62-,63+,64-/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]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)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
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
NPO32586	ardisia gigantifolia stapf.	Species	Primulaceae	Eukaryota				PMID[24095094]

Biological Activity

Activity Type	# Activity
IC50	3
Others	2

Activity Type	# Activity
Cell Line	5

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	7830	nM	10.6019/CHEMBL1201861
NPT181	Cell Line	Bel-7402	Homo sapiens	Activity	=	40.86	%	14510607
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	10060	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	=	8150	nM	DailyMed
NPT181	Cell Line	Bel-7402	Homo sapiens	Activity	=	59.94	%	18959441

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 NPC471424 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	280
0.1-0.2	2686
0.2-0.3	7317
0.3-0.4	10070
0.4-0.5	5069
0.5-0.6	3098
0.6-0.7	1418
0.7-0.8	730
0.8-0.85	94
0.85-0.9	104
0.9-0.95	5
0.95-1	18

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC189575
1.0	High Similarity	NPC205129
1.0	High Similarity	NPC106701
1.0	High Similarity	NPC471429
1.0	High Similarity	NPC471425
0.9886	High Similarity	NPC148593
0.9886	High Similarity	NPC471373
0.9886	High Similarity	NPC77717
0.9886	High Similarity	NPC267238
0.9886	High Similarity	NPC253611
0.9773	High Similarity	NPC323231
0.9773	High Similarity	NPC171741
0.9773	High Similarity	NPC470623
0.9773	High Similarity	NPC18724
0.9773	High Similarity	NPC224003
0.9565	High Similarity	NPC471427
0.9565	High Similarity	NPC471428
0.9565	High Similarity	NPC471426
0.9457	High Similarity	NPC209798
0.9457	High Similarity	NPC471375
0.9457	High Similarity	NPC471374
0.9355	High Similarity	NPC51579
0.9022	High Similarity	NPC305418
0.8936	High Similarity	NPC307534
0.8936	High Similarity	NPC476112
0.8925	High Similarity	NPC477494
0.8889	High Similarity	NPC471626
0.8889	High Similarity	NPC262567
0.8889	High Similarity	NPC473688
0.8889	High Similarity	NPC231566
0.8842	High Similarity	NPC473518
0.883	High Similarity	NPC470864
0.883	High Similarity	NPC103616
0.883	High Similarity	NPC184617
0.883	High Similarity	NPC116756
0.883	High Similarity	NPC284104
0.883	High Similarity	NPC470866
0.883	High Similarity	NPC470865
0.883	High Similarity	NPC470863
0.883	High Similarity	NPC128572
0.883	High Similarity	NPC160426
0.883	High Similarity	NPC132080
0.883	High Similarity	NPC98018
0.883	High Similarity	NPC304011
0.883	High Similarity	NPC139271
0.883	High Similarity	NPC97700
0.883	High Similarity	NPC475625
0.883	High Similarity	NPC30856
0.883	High Similarity	NPC287483
0.883	High Similarity	NPC84111
0.883	High Similarity	NPC232037
0.883	High Similarity	NPC475643
0.8804	High Similarity	NPC229801
0.8804	High Similarity	NPC307167
0.8804	High Similarity	NPC210759
0.88	High Similarity	NPC22709
0.8791	High Similarity	NPC131466
0.8788	High Similarity	NPC126753
0.8788	High Similarity	NPC471430
0.8788	High Similarity	NPC475630
0.8788	High Similarity	NPC40716
0.8788	High Similarity	NPC475234
0.8788	High Similarity	NPC138219
0.8737	High Similarity	NPC115165
0.8737	High Similarity	NPC83137
0.8737	High Similarity	NPC232611
0.8737	High Similarity	NPC470862
0.8737	High Similarity	NPC303069
0.8737	High Similarity	NPC470861
0.8737	High Similarity	NPC51520
0.8737	High Similarity	NPC274200
0.8723	High Similarity	NPC211354
0.8723	High Similarity	NPC473727
0.8723	High Similarity	NPC107962
0.8723	High Similarity	NPC19400
0.8723	High Similarity	NPC475351
0.8723	High Similarity	NPC206003
0.8723	High Similarity	NPC6295
0.8723	High Similarity	NPC107188
0.8723	High Similarity	NPC473610
0.8713	High Similarity	NPC471431
0.871	High Similarity	NPC172838
0.871	High Similarity	NPC137004
0.87	High Similarity	NPC207693
0.8687	High Similarity	NPC158367
0.8687	High Similarity	NPC158051
0.8687	High Similarity	NPC119628
0.8687	High Similarity	NPC184805
0.8687	High Similarity	NPC273189
0.8646	High Similarity	NPC291548
0.8632	High Similarity	NPC473601
0.8632	High Similarity	NPC121453
0.8632	High Similarity	NPC195297
0.8617	High Similarity	NPC291203
0.8617	High Similarity	NPC131693
0.8617	High Similarity	NPC473851
0.8617	High Similarity	NPC45959
0.8617	High Similarity	NPC264101
0.8617	High Similarity	NPC475436
0.8617	High Similarity	NPC471464
0.8617	High Similarity	NPC253268
0.8617	High Similarity	NPC217205
0.8617	High Similarity	NPC174024
0.8617	High Similarity	NPC291547
0.8617	High Similarity	NPC252253
0.8617	High Similarity	NPC312678
0.8617	High Similarity	NPC179859
0.8587	High Similarity	NPC82955
0.8586	High Similarity	NPC267637
0.8571	High Similarity	NPC43912
0.8571	High Similarity	NPC140446
0.8542	High Similarity	NPC477223
0.8542	High Similarity	NPC477222
0.8526	High Similarity	NPC474399
0.8511	High Similarity	NPC249204
0.8511	High Similarity	NPC477547
0.8511	High Similarity	NPC141769
0.8511	High Similarity	NPC234352
0.8511	High Similarity	NPC88962
0.8511	High Similarity	NPC144790
0.8511	High Similarity	NPC477451
0.8511	High Similarity	NPC48339
0.8511	High Similarity	NPC297348
0.8511	High Similarity	NPC250393
0.8511	High Similarity	NPC177834
0.8511	High Similarity	NPC325828
0.8511	High Similarity	NPC149400
0.8495	Intermediate Similarity	NPC65550
0.8438	Intermediate Similarity	NPC238796
0.8438	Intermediate Similarity	NPC203434
0.8438	Intermediate Similarity	NPC142264
0.8438	Intermediate Similarity	NPC476510
0.8438	Intermediate Similarity	NPC237071
0.8421	Intermediate Similarity	NPC294686
0.8421	Intermediate Similarity	NPC24960
0.8421	Intermediate Similarity	NPC473774
0.8421	Intermediate Similarity	NPC309866
0.8421	Intermediate Similarity	NPC222731
0.8404	Intermediate Similarity	NPC204881
0.8404	Intermediate Similarity	NPC473830
0.8384	Intermediate Similarity	NPC80640
0.8381	Intermediate Similarity	NPC477465
0.8365	Intermediate Similarity	NPC157571
0.8352	Intermediate Similarity	NPC290612
0.8351	Intermediate Similarity	NPC233649
0.8351	Intermediate Similarity	NPC470591
0.8351	Intermediate Similarity	NPC470028
0.835	Intermediate Similarity	NPC470622
0.835	Intermediate Similarity	NPC66513
0.8333	Intermediate Similarity	NPC92196
0.8333	Intermediate Similarity	NPC241959
0.8333	Intermediate Similarity	NPC94582
0.8333	Intermediate Similarity	NPC57964
0.8316	Intermediate Similarity	NPC473726
0.8316	Intermediate Similarity	NPC311246
0.8316	Intermediate Similarity	NPC167644
0.8298	Intermediate Similarity	NPC473542
0.8298	Intermediate Similarity	NPC279329
0.8283	Intermediate Similarity	NPC475574
0.828	Intermediate Similarity	NPC281004
0.8261	Intermediate Similarity	NPC471411
0.8261	Intermediate Similarity	NPC471410
0.8252	Intermediate Similarity	NPC87393
0.8229	Intermediate Similarity	NPC3538
0.8229	Intermediate Similarity	NPC477224
0.8229	Intermediate Similarity	NPC175
0.8229	Intermediate Similarity	NPC113500
0.8218	Intermediate Similarity	NPC476360
0.8218	Intermediate Similarity	NPC476361
0.8211	Intermediate Similarity	NPC5632
0.8211	Intermediate Similarity	NPC36372
0.8211	Intermediate Similarity	NPC293609
0.8211	Intermediate Similarity	NPC149966
0.8191	Intermediate Similarity	NPC473472
0.8191	Intermediate Similarity	NPC102725
0.819	Intermediate Similarity	NPC476305
0.8182	Intermediate Similarity	NPC80417
0.8182	Intermediate Similarity	NPC272841
0.8182	Intermediate Similarity	NPC177343
0.8182	Intermediate Similarity	NPC477577
0.8163	Intermediate Similarity	NPC475207
0.8163	Intermediate Similarity	NPC210157
0.8155	Intermediate Similarity	NPC6931
0.8155	Intermediate Similarity	NPC159005
0.8144	Intermediate Similarity	NPC473065
0.8144	Intermediate Similarity	NPC473064
0.8144	Intermediate Similarity	NPC473067
0.8137	Intermediate Similarity	NPC173859
0.8137	Intermediate Similarity	NPC470512
0.8125	Intermediate Similarity	NPC277774
0.8119	Intermediate Similarity	NPC123796
0.8105	Intermediate Similarity	NPC223143
0.81	Intermediate Similarity	NPC108227
0.81	Intermediate Similarity	NPC476839
0.81	Intermediate Similarity	NPC476512
0.81	Intermediate Similarity	NPC476838
0.81	Intermediate Similarity	NPC472081
0.8095	Intermediate Similarity	NPC157474
0.8095	Intermediate Similarity	NPC110494
0.8081	Intermediate Similarity	NPC473638

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471424 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	323
0.1-0.2	3915
0.2-0.3	3407
0.3-0.4	925
0.4-0.5	416
0.5-0.6	131
0.6-0.7	38
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
0.8511	High Similarity	NPD8171	Discontinued
0.7692	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD8133	Approved
0.7234	Intermediate Similarity	NPD6928	Phase 2
0.7143	Intermediate Similarity	NPD1811	Approved
0.7143	Intermediate Similarity	NPD1810	Approved
0.6923	Remote Similarity	NPD8377	Approved
0.6923	Remote Similarity	NPD8294	Approved
0.6864	Remote Similarity	NPD8378	Approved
0.6864	Remote Similarity	NPD8380	Approved
0.6864	Remote Similarity	NPD8296	Approved
0.6864	Remote Similarity	NPD8379	Approved
0.6864	Remote Similarity	NPD8335	Approved
0.6813	Remote Similarity	NPD2686	Approved
0.6813	Remote Similarity	NPD2254	Approved
0.6813	Remote Similarity	NPD2687	Approved
0.681	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6786	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD8033	Approved
0.6703	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3669	Approved
0.663	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6612	Remote Similarity	NPD8328	Phase 3
0.661	Remote Similarity	NPD7328	Approved
0.661	Remote Similarity	NPD7327	Approved
0.6555	Remote Similarity	NPD7516	Approved
0.6449	Remote Similarity	NPD7991	Discontinued
0.6364	Remote Similarity	NPD6123	Approved
0.6333	Remote Similarity	NPD371	Approved
0.6179	Remote Similarity	NPD7503	Approved
0.6174	Remote Similarity	NPD6412	Phase 2
0.6167	Remote Similarity	NPD6940	Discontinued
0.6154	Remote Similarity	NPD8450	Suspended
0.6121	Remote Similarity	NPD8174	Phase 2
0.6111	Remote Similarity	NPD7507	Approved
0.6077	Remote Similarity	NPD8449	Approved
0.6048	Remote Similarity	NPD8515	Approved
0.6048	Remote Similarity	NPD8517	Approved
0.6048	Remote Similarity	NPD8516	Approved
0.6	Remote Similarity	NPD6115	Approved
0.6	Remote Similarity	NPD6118	Approved
0.6	Remote Similarity	NPD6697	Approved
0.6	Remote Similarity	NPD6114	Approved
0.5983	Remote Similarity	NPD6686	Approved
0.598	Remote Similarity	NPD1779	Approved
0.598	Remote Similarity	NPD1780	Approved
0.5969	Remote Similarity	NPD7319	Approved
0.5941	Remote Similarity	NPD7645	Phase 2
0.592	Remote Similarity	NPD8513	Phase 3
0.59	Remote Similarity	NPD6116	Phase 1
0.5891	Remote Similarity	NPD7736	Approved
0.5847	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.58	Remote Similarity	NPD6117	Approved
0.5773	Remote Similarity	NPD4787	Phase 1
0.5748	Remote Similarity	NPD6370	Approved
0.5728	Remote Similarity	NPD7525	Registered
0.5727	Remote Similarity	NPD8035	Phase 2
0.5727	Remote Similarity	NPD8034	Phase 2
0.57	Remote Similarity	NPD3703	Phase 2
0.5692	Remote Similarity	NPD8293	Discontinued
0.5682	Remote Similarity	NPD7346	Approved
0.5667	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.56	Remote Similarity	NPD6113	Clinical (unspecified phase)

Structure

NPC471424 OpenBabel07101719512D 94105 0 0 1 0 0 0 0 0999 V2000 13.1573 4.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 4.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 3.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 0.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 1.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 1.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 2.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 9.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 5.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2912 4.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9611 6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 8.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 -1.3413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5592 1.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 1.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3838 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7601 1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1450 1.6115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7521 1.8673 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6310 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2912 5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2291 9.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4970 -1.8413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5592 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2291 1.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4252 6.1587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 8.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6310 -1.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5592 5.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3630 7.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6310 -0.3413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 4.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0951 5.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6932 3.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3630 1.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8271 2.6587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9611 4.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5592 4.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2291 7.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4970 0.1587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3630 2.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8271 1.6587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8258 3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 3.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.9386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1365 1.9386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 1.5785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0646 1.2185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 0.8584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9611 10.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2912 1.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 2.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 10.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -2.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4252 7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 9.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -1.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 7.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 0.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8271 4.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 3.1587 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 11.4252 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 7.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 6.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6932 4.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9611 3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 58 1 0 0 0 0 3 58 1 0 0 0 0 4 59 1 0 0 0 0 5 59 1 0 0 0 0 7 61 1 0 0 0 0 8 62 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 60 1 0 0 0 0 13 61 1 0 0 0 0 15 16 1 0 0 0 0 15 58 1 0 0 0 0 17 33 1 0 0 0 0 17 58 1 0 0 0 0 18 34 1 0 0 0 0 18 62 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 22 26 1 0 0 0 0 22 82 1 0 0 0 0 23 30 1 0 0 0 0 23 83 1 0 0 0 0 24 63 1 0 0 0 0 24 84 1 0 0 0 0 25 1 1 6 0 0 0 25 36 1 0 0 0 0 25 85 1 0 0 0 0 26 48 1 0 0 0 0 26 68 1 6 0 0 0 27 19 1 1 0 0 0 27 37 1 0 0 0 0 27 86 1 0 0 0 0 28 20 1 6 0 0 0 28 38 1 0 0 0 0 28 87 1 0 0 0 0 29 21 1 1 0 0 0 29 39 1 0 0 0 0 29 88 1 0 0 0 0 30 40 1 0 0 0 0 30 89 1 6 0 0 0 31 59 1 0 0 0 0 31 60 1 1 0 0 0 32 60 1 1 0 0 0 32 61 1 0 0 0 0 33 63 1 1 0 0 0 33 64 1 0 0 0 0 34 63 1 6 0 0 0 34 69 1 0 0 0 0 35 59 1 0 0 0 0 35 90 1 1 0 0 0 36 41 1 0 0 0 0 36 70 1 1 0 0 0 37 42 1 0 0 0 0 37 71 1 6 0 0 0 38 43 1 0 0 0 0 38 72 1 1 0 0 0 39 49 1 0 0 0 0 39 73 1 6 0 0 0 40 50 1 0 0 0 0 40 74 1 6 0 0 0 41 44 1 0 0 0 0 41 75 1 6 0 0 0 42 45 1 0 0 0 0 42 76 1 1 0 0 0 43 46 1 0 0 0 0 43 77 1 6 0 0 0 44 53 1 0 0 0 0 44 78 1 6 0 0 0 45 54 1 0 0 0 0 45 79 1 6 0 0 0 46 55 1 0 0 0 0 46 80 1 1 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 47 81 1 6 0 0 0 48 91 1 1 0 0 0 49 51 1 0 0 0 0 49 92 1 1 0 0 0 50 56 1 0 0 0 0 50 93 1 1 0 0 0 51 57 1 0 0 0 0 51 94 1 6 0 0 0 52 82 1 0 0 0 0 52 94 1 1 0 0 0 53 85 1 0 0 0 0 53 92 1 1 0 0 0 54 86 1 0 0 0 0 54 91 1 1 0 0 0 55 87 1 0 0 0 0 55 93 1 6 0 0 0 56 83 1 0 0 0 0 56 90 1 6 0 0 0 57 88 1 0 0 0 0 57 89 1 1 0 0 0 60 6 1 1 0 0 0 61 62 1 6 0 0 0 62 64 1 1 0 0 0 63 16 1 6 0 0 0 64 14 1 6 0 0 0 64 84 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46930487
ChEMBL	CHEMBL2442978
ZINC

Physicochemical Properties

Molecular Weight:	1354.68
ALogP:	-7.3177
MLogP:	5.2
XLogP:	-0.015
# Rotatable Bonds:	40
Polar Surface Area:	463.9
# H-Bond Aceptor:	30
# H-Bond Donor:	17
# Rings:	12
# Heavy Atoms:	94

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