NPASS Natural Product

Natural Product: NPC32707

Natural Product ID:	NPC32707
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C56H90O29
Standard InCHIKey:	DBQVTHFMYFLZEA-MSOAKNCESA-N
Standard InCHI:	InChI=1S/C56H90O29/c1-20-7-10-55(75-18-20)21(2)56(73)33(85-55)12-25-23-6-5-22-11-28(26(61)13-53(22,3)24(23)8-9-54(25,56)4)76-49-42(71)39(68)44(32(17-60)80-49)81-52-47(46(37(66)31(16-59)79-52)83-48-40(69)34(63)27(62)19-74-48)84-51-43(72)45(36(65)30(15-58)78-51)82-50-41(70)38(67)35(64)29(14-57)77-50/h5,20-21,23-52,57-73H,6-19H2,1-4H3/t20-,21-,23-,24+,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+,52+,53+,54+,55-,56-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@]2(O)[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	Leaves	PMID[12502329]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota	Leaves	PMID[11170659]
NPO27323	Cestrum nocturnum	Species	Solanaceae	Eukaryota		TCM_Taiwan*

Biological Activity

Activity Type	# Activity
LD50	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT924	Cell Line	HSC-2	Homo sapiens	LD50	=	5.5	ug/ml	11170659
NPT924	Cell Line	HSC-2	Homo sapiens	LD50	=	4.4	ug/ml	12502329

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 NPC32707 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	180
0.1-0.2	1241
0.2-0.3	3837
0.3-0.4	9090
0.4-0.5	7654
0.5-0.6	4720
0.6-0.7	2482
0.7-0.8	1200
0.8-0.85	257
0.85-0.9	128
0.9-0.95	55
0.95-1	45

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC167183
0.9905	High Similarity	NPC79900
0.981	High Similarity	NPC31896
0.981	High Similarity	NPC32361
0.981	High Similarity	NPC210569
0.981	High Similarity	NPC263359
0.981	High Similarity	NPC244431
0.9714	High Similarity	NPC476547
0.9714	High Similarity	NPC477028
0.9714	High Similarity	NPC124677
0.9714	High Similarity	NPC13193
0.9714	High Similarity	NPC477032
0.9626	High Similarity	NPC477810
0.9619	High Similarity	NPC222202
0.9619	High Similarity	NPC224314
0.9619	High Similarity	NPC87998
0.9619	High Similarity	NPC269297
0.9619	High Similarity	NPC23808
0.9619	High Similarity	NPC477811
0.9528	High Similarity	NPC197231
0.9524	High Similarity	NPC22779
0.9524	High Similarity	NPC73243
0.9524	High Similarity	NPC208383
0.9524	High Similarity	NPC475333
0.9524	High Similarity	NPC224098
0.9524	High Similarity	NPC309278
0.9524	High Similarity	NPC232054
0.9524	High Similarity	NPC40440
0.9524	High Similarity	NPC218571
0.9524	High Similarity	NPC171073
0.9524	High Similarity	NPC477809
0.9524	High Similarity	NPC42482
0.9524	High Similarity	NPC84956
0.9524	High Similarity	NPC150372
0.9524	High Similarity	NPC470433
0.9524	High Similarity	NPC244086
0.9524	High Similarity	NPC46190
0.9524	High Similarity	NPC194207
0.9524	High Similarity	NPC102016
0.9524	High Similarity	NPC475550
0.9524	High Similarity	NPC248746
0.9524	High Similarity	NPC95051
0.9524	High Similarity	NPC300557
0.9524	High Similarity	NPC249265
0.9524	High Similarity	NPC6806
0.9444	High Similarity	NPC208832
0.9439	High Similarity	NPC254255
0.9439	High Similarity	NPC19888
0.9429	High Similarity	NPC98696
0.9358	High Similarity	NPC477031
0.9352	High Similarity	NPC476546
0.9346	High Similarity	NPC294129
0.9346	High Similarity	NPC475247
0.934	High Similarity	NPC302057
0.9333	High Similarity	NPC283829
0.9333	High Similarity	NPC94272
0.9333	High Similarity	NPC161676
0.9333	High Similarity	NPC14704
0.9333	High Similarity	NPC113044
0.9333	High Similarity	NPC470432
0.9333	High Similarity	NPC305423
0.9333	High Similarity	NPC230507
0.9266	High Similarity	NPC477808
0.9259	High Similarity	NPC308140
0.9259	High Similarity	NPC42171
0.9252	High Similarity	NPC247037
0.9238	High Similarity	NPC26798
0.9238	High Similarity	NPC474569
0.9238	High Similarity	NPC181845
0.9182	High Similarity	NPC477029
0.9182	High Similarity	NPC477030
0.9174	High Similarity	NPC469347
0.9174	High Similarity	NPC469348
0.9174	High Similarity	NPC476671
0.9174	High Similarity	NPC307642
0.9174	High Similarity	NPC476693
0.9159	High Similarity	NPC477026
0.9159	High Similarity	NPC70204
0.9159	High Similarity	NPC306131
0.9159	High Similarity	NPC477027
0.9159	High Similarity	NPC475670
0.9151	High Similarity	NPC190395
0.9099	High Similarity	NPC477807
0.9099	High Similarity	NPC20979
0.9091	High Similarity	NPC11548
0.9074	High Similarity	NPC141433
0.9065	High Similarity	NPC476541
0.9065	High Similarity	NPC476538
0.9065	High Similarity	NPC180183
0.9065	High Similarity	NPC246124
0.9065	High Similarity	NPC476539
0.9065	High Similarity	NPC159005
0.9065	High Similarity	NPC476540
0.9065	High Similarity	NPC220427
0.9065	High Similarity	NPC6931
0.9057	High Similarity	NPC242748
0.9057	High Similarity	NPC309448
0.9027	High Similarity	NPC473566
0.9027	High Similarity	NPC475358
0.9009	High Similarity	NPC63609
0.8991	High Similarity	NPC92710
0.8991	High Similarity	NPC470748
0.8981	High Similarity	NPC476835
0.8972	High Similarity	NPC63368
0.8972	High Similarity	NPC226642
0.8972	High Similarity	NPC14946
0.8972	High Similarity	NPC208650
0.8972	High Similarity	NPC181467
0.8962	High Similarity	NPC187400
0.8962	High Similarity	NPC221562
0.8962	High Similarity	NPC470885
0.8957	High Similarity	NPC256983
0.8909	High Similarity	NPC112274
0.8899	High Similarity	NPC470867
0.8879	High Similarity	NPC269627
0.8879	High Similarity	NPC208477
0.8879	High Similarity	NPC127801
0.8879	High Similarity	NPC473923
0.8879	High Similarity	NPC69737
0.8879	High Similarity	NPC208594
0.8879	High Similarity	NPC194842
0.8879	High Similarity	NPC152584
0.8879	High Similarity	NPC473476
0.8879	High Similarity	NPC160816
0.8868	High Similarity	NPC475701
0.886	High Similarity	NPC207243
0.886	High Similarity	NPC198325
0.886	High Similarity	NPC233391
0.885	High Similarity	NPC10366
0.885	High Similarity	NPC476692
0.885	High Similarity	NPC476691
0.8829	High Similarity	NPC51154
0.8829	High Similarity	NPC144068
0.8818	High Similarity	NPC13190
0.8807	High Similarity	NPC151134
0.8796	High Similarity	NPC473469
0.8793	High Similarity	NPC202261
0.8793	High Similarity	NPC106589
0.8785	High Similarity	NPC273879
0.8785	High Similarity	NPC474464
0.8785	High Similarity	NPC165033
0.8774	High Similarity	NPC272015
0.8772	High Similarity	NPC195560
0.8772	High Similarity	NPC229962
0.8761	High Similarity	NPC476690
0.8761	High Similarity	NPC100048
0.8739	High Similarity	NPC472716
0.8716	High Similarity	NPC51172
0.8716	High Similarity	NPC128123
0.8716	High Similarity	NPC295980
0.8716	High Similarity	NPC125324
0.8716	High Similarity	NPC49032
0.8716	High Similarity	NPC7213
0.8707	High Similarity	NPC169816
0.8707	High Similarity	NPC94072
0.8707	High Similarity	NPC305771
0.8707	High Similarity	NPC43842
0.8707	High Similarity	NPC15918
0.8704	High Similarity	NPC173859
0.8704	High Similarity	NPC470512
0.8704	High Similarity	NPC474015
0.8696	High Similarity	NPC50689
0.8692	High Similarity	NPC286969
0.8692	High Similarity	NPC472252
0.8692	High Similarity	NPC131479
0.8692	High Similarity	NPC245280
0.8692	High Similarity	NPC16520
0.8692	High Similarity	NPC189852
0.8692	High Similarity	NPC155010
0.8692	High Similarity	NPC473020
0.8692	High Similarity	NPC8039
0.8692	High Similarity	NPC213190
0.8692	High Similarity	NPC211879
0.8692	High Similarity	NPC120123
0.8692	High Similarity	NPC16573
0.8692	High Similarity	NPC157659
0.8692	High Similarity	NPC31907
0.8692	High Similarity	NPC114874
0.8684	High Similarity	NPC475357
0.8673	High Similarity	NPC146652
0.8673	High Similarity	NPC148965
0.8649	High Similarity	NPC472715
0.8649	High Similarity	NPC65167
0.8649	High Similarity	NPC114188
0.8636	High Similarity	NPC250089
0.8636	High Similarity	NPC14630
0.8636	High Similarity	NPC157530
0.8632	High Similarity	NPC295133
0.8632	High Similarity	NPC257207
0.8624	High Similarity	NPC54619
0.8621	High Similarity	NPC476543
0.8621	High Similarity	NPC249553
0.8621	High Similarity	NPC182900
0.8621	High Similarity	NPC476544
0.8621	High Similarity	NPC476545
0.8611	High Similarity	NPC471111
0.8611	High Similarity	NPC148603
0.8611	High Similarity	NPC475365
0.8611	High Similarity	NPC312774
0.8611	High Similarity	NPC475521

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC32707 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	1708
0.2-0.3	4334
0.3-0.4	2010
0.4-0.5	510
0.5-0.6	266
0.6-0.7	109
0.7-0.8	20
0.8-0.85	9
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.822	Intermediate Similarity	NPD8377	Approved
0.822	Intermediate Similarity	NPD8294	Approved
0.8151	Intermediate Similarity	NPD8296	Approved
0.8151	Intermediate Similarity	NPD8335	Approved
0.8151	Intermediate Similarity	NPD8378	Approved
0.8151	Intermediate Similarity	NPD8380	Approved
0.8151	Intermediate Similarity	NPD8033	Approved
0.8151	Intermediate Similarity	NPD8379	Approved
0.8019	Intermediate Similarity	NPD8171	Discontinued
0.7874	Intermediate Similarity	NPD8450	Suspended
0.7833	Intermediate Similarity	NPD7516	Approved
0.7795	Intermediate Similarity	NPD8449	Approved
0.775	Intermediate Similarity	NPD7328	Approved
0.775	Intermediate Similarity	NPD7327	Approved
0.7712	Intermediate Similarity	NPD8133	Approved
0.7652	Intermediate Similarity	NPD6412	Phase 2
0.7561	Intermediate Similarity	NPD7503	Approved
0.736	Intermediate Similarity	NPD6370	Approved
0.7344	Intermediate Similarity	NPD7736	Approved
0.7328	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7323	Intermediate Similarity	NPD7507	Approved
0.7266	Intermediate Similarity	NPD8293	Discontinued
0.7227	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD6059	Approved
0.72	Intermediate Similarity	NPD6054	Approved
0.7154	Intermediate Similarity	NPD7319	Approved
0.7031	Intermediate Similarity	NPD8328	Phase 3
0.7008	Intermediate Similarity	NPD6016	Approved
0.7008	Intermediate Similarity	NPD6015	Approved
0.6977	Remote Similarity	NPD7492	Approved
0.696	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD5988	Approved
0.6923	Remote Similarity	NPD6616	Approved
0.6909	Remote Similarity	NPD7524	Approved
0.6899	Remote Similarity	NPD6067	Discontinued
0.6887	Remote Similarity	NPD6928	Phase 2
0.6875	Remote Similarity	NPD8517	Approved
0.6875	Remote Similarity	NPD8515	Approved
0.6875	Remote Similarity	NPD8516	Approved
0.687	Remote Similarity	NPD7078	Approved
0.6744	Remote Similarity	NPD8513	Phase 3
0.6729	Remote Similarity	NPD7525	Registered
0.6721	Remote Similarity	NPD6686	Approved
0.6694	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6692	Remote Similarity	NPD6033	Approved
0.6667	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6319	Approved
0.664	Remote Similarity	NPD8297	Approved
0.664	Remote Similarity	NPD6882	Approved
0.6636	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6607	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6597	Remote Similarity	NPD7625	Phase 1
0.6571	Remote Similarity	NPD6942	Approved
0.6571	Remote Similarity	NPD7339	Approved
0.6562	Remote Similarity	NPD6009	Approved
0.6545	Remote Similarity	NPD6695	Phase 3
0.6481	Remote Similarity	NPD7645	Phase 2
0.646	Remote Similarity	NPD7750	Discontinued
0.6457	Remote Similarity	NPD4632	Approved
0.6452	Remote Similarity	NPD7320	Approved
0.6423	Remote Similarity	NPD6675	Approved
0.6423	Remote Similarity	NPD6402	Approved
0.6423	Remote Similarity	NPD6008	Approved
0.6423	Remote Similarity	NPD7128	Approved
0.6423	Remote Similarity	NPD5739	Approved
0.64	Remote Similarity	NPD6373	Approved
0.64	Remote Similarity	NPD6372	Approved
0.6355	Remote Similarity	NPD6933	Approved
0.635	Remote Similarity	NPD5956	Approved
0.6349	Remote Similarity	NPD4634	Approved
0.6333	Remote Similarity	NPD7638	Approved
0.6325	Remote Similarity	NPD6399	Phase 3
0.6321	Remote Similarity	NPD4784	Approved
0.6321	Remote Similarity	NPD4785	Approved
0.632	Remote Similarity	NPD6881	Approved
0.632	Remote Similarity	NPD6899	Approved
0.6299	Remote Similarity	NPD6649	Approved
0.6299	Remote Similarity	NPD6650	Approved
0.6299	Remote Similarity	NPD8130	Phase 1
0.6286	Remote Similarity	NPD4243	Approved
0.6281	Remote Similarity	NPD7640	Approved
0.6281	Remote Similarity	NPD7639	Approved
0.6273	Remote Similarity	NPD6931	Approved
0.6273	Remote Similarity	NPD4748	Discontinued
0.6273	Remote Similarity	NPD6930	Phase 2
0.625	Remote Similarity	NPD6083	Phase 2
0.625	Remote Similarity	NPD6084	Phase 2
0.625	Remote Similarity	NPD4755	Approved
0.624	Remote Similarity	NPD5697	Approved
0.624	Remote Similarity	NPD5701	Approved
0.623	Remote Similarity	NPD4159	Approved
0.622	Remote Similarity	NPD7102	Approved
0.622	Remote Similarity	NPD7290	Approved
0.622	Remote Similarity	NPD6883	Approved
0.6218	Remote Similarity	NPD7991	Discontinued
0.6195	Remote Similarity	NPD4786	Approved
0.6186	Remote Similarity	NPD4202	Approved
0.6183	Remote Similarity	NPD7115	Discovery
0.6182	Remote Similarity	NPD6929	Approved
0.6172	Remote Similarity	NPD6847	Approved
0.6172	Remote Similarity	NPD6617	Approved
0.6172	Remote Similarity	NPD6869	Approved
0.6168	Remote Similarity	NPD6926	Approved
0.6168	Remote Similarity	NPD6924	Approved
0.6148	Remote Similarity	NPD7604	Phase 2
0.6148	Remote Similarity	NPD4700	Approved
0.6148	Remote Similarity	NPD4696	Approved
0.6148	Remote Similarity	NPD5286	Approved
0.6148	Remote Similarity	NPD5285	Approved
0.6147	Remote Similarity	NPD6932	Approved
0.6142	Remote Similarity	NPD6012	Approved
0.6142	Remote Similarity	NPD6013	Approved
0.6142	Remote Similarity	NPD6014	Approved
0.6119	Remote Similarity	NPD5983	Phase 2
0.6102	Remote Similarity	NPD7087	Discontinued
0.6068	Remote Similarity	NPD6051	Approved
0.6068	Remote Similarity	NPD4753	Phase 2
0.6063	Remote Similarity	NPD6011	Approved
0.6058	Remote Similarity	NPD6336	Discontinued
0.6048	Remote Similarity	NPD5211	Phase 2
0.6048	Remote Similarity	NPD5226	Approved
0.6048	Remote Similarity	NPD5224	Approved
0.6048	Remote Similarity	NPD5225	Approved
0.6048	Remote Similarity	NPD4633	Approved
0.6047	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6036	Remote Similarity	NPD6683	Phase 2
0.6032	Remote Similarity	NPD4767	Approved
0.6032	Remote Similarity	NPD4768	Approved
0.6018	Remote Similarity	NPD3667	Approved
0.6017	Remote Similarity	NPD3168	Discontinued
0.6016	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6893	Approved
0.6	Remote Similarity	NPD5174	Approved
0.6	Remote Similarity	NPD6053	Discontinued
0.6	Remote Similarity	NPD5776	Phase 2
0.6	Remote Similarity	NPD6925	Approved
0.6	Remote Similarity	NPD7748	Approved
0.6	Remote Similarity	NPD5175	Approved
0.5984	Remote Similarity	NPD7902	Approved
0.5982	Remote Similarity	NPD7509	Discontinued
0.5982	Remote Similarity	NPD7514	Phase 3
0.5968	Remote Similarity	NPD5223	Approved
0.5966	Remote Similarity	NPD8034	Phase 2
0.5966	Remote Similarity	NPD8035	Phase 2
0.5963	Remote Similarity	NPD5275	Approved
0.5963	Remote Similarity	NPD4190	Phase 3
0.5952	Remote Similarity	NPD5141	Approved
0.595	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.595	Remote Similarity	NPD5695	Phase 3
0.5946	Remote Similarity	NPD7145	Approved
0.5938	Remote Similarity	NPD4730	Approved
0.5938	Remote Similarity	NPD4729	Approved
0.5935	Remote Similarity	NPD5696	Approved
0.5935	Remote Similarity	NPD4225	Approved
0.5932	Remote Similarity	NPD5328	Approved
0.5913	Remote Similarity	NPD3666	Approved
0.5913	Remote Similarity	NPD3133	Approved
0.5913	Remote Similarity	NPD3665	Phase 1
0.5899	Remote Similarity	NPD8074	Phase 3
0.5893	Remote Similarity	NPD4195	Approved
0.5873	Remote Similarity	NPD4754	Approved
0.5872	Remote Similarity	NPD1811	Approved
0.5872	Remote Similarity	NPD1810	Approved
0.5865	Remote Similarity	NPD6274	Approved
0.5857	Remote Similarity	NPD8336	Approved
0.5857	Remote Similarity	NPD8337	Approved
0.5852	Remote Similarity	NPD7100	Approved
0.5852	Remote Similarity	NPD7101	Approved
0.5847	Remote Similarity	NPD6903	Approved
0.5847	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD5248	Approved
0.5846	Remote Similarity	NPD5247	Approved
0.5846	Remote Similarity	NPD5251	Approved
0.5846	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD5250	Approved
0.5846	Remote Similarity	NPD5249	Phase 3
0.5841	Remote Similarity	NPD7332	Phase 2
0.584	Remote Similarity	NPD5344	Discontinued
0.5833	Remote Similarity	NPD7152	Approved
0.5833	Remote Similarity	NPD7637	Suspended
0.5833	Remote Similarity	NPD7515	Phase 2
0.5833	Remote Similarity	NPD6079	Approved
0.5833	Remote Similarity	NPD7151	Approved
0.5833	Remote Similarity	NPD7150	Approved
0.582	Remote Similarity	NPD4629	Approved
0.582	Remote Similarity	NPD5210	Approved
0.5814	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD5128	Approved
0.5812	Remote Similarity	NPD6684	Approved
0.5812	Remote Similarity	NPD7334	Approved
0.5812	Remote Similarity	NPD7521	Approved
0.5812	Remote Similarity	NPD7146	Approved
0.5812	Remote Similarity	NPD5330	Approved
0.5812	Remote Similarity	NPD3618	Phase 1
0.5812	Remote Similarity	NPD6409	Approved
0.5806	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD6922	Approved
0.5794	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.5794	Remote Similarity	NPD7632	Discontinued
0.5794	Remote Similarity	NPD6923	Approved

Structure

CID32707 OpenBabel06191715362D 85 95 0 0 1 0 0 0 0 0999 V2000 1.3926 12.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 8.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 4.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 7.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 5.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 6.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 11.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 5.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 6.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 10.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 3.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 8.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 -7.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -6.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -3.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 10.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1869 -6.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 11.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2994 9.0315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8664 4.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 6.3661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4651 5.5571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6462 7.2797 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6908 2.9210 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5991 -7.5189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6854 2.8165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3681 -6.8917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2035 -5.4828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5489 -3.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3233 -0.6286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3098 8.8624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6045 -7.4144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3626 -6.7872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1980 -5.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9612 -4.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7693 -5.8737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9220 0.3894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1978 -6.5008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1815 -5.0646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5098 1.1984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0169 -3.6557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3287 -0.5241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6047 -4.4647 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9666 -3.9692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5599 -3.0557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7856 -5.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5043 1.0939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1870 -5.1692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0224 -3.7602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1477 -2.2467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8719 4.6436 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6517 7.3842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1074 9.9450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4438 8.3624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5491 -8.6143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -7.2053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 -4.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -2.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0058 -8.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -8.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 -7.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -6.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -4.9873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -5.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7967 -6.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5883 -4.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -2.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4223 7.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -5.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 9.9450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 1.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 -6.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -4.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -2.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -4.3601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -4.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -2.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 9.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 21 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 54 1 0 0 0 0 11 22 1 0 0 0 0 11 28 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 13 26 1 0 0 0 0 13 53 1 0 0 0 0 14 57 1 0 0 0 0 15 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 18 20 1 0 0 0 0 18 75 1 0 0 0 0 19 27 1 0 0 0 0 19 74 1 0 0 0 0 20 1 1 1 0 0 0 21 55 1 1 0 0 0 21 56 1 0 0 0 0 22 53 1 0 0 0 0 23 6 1 1 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 53 1 6 0 0 0 25 54 1 6 0 0 0 26 28 1 0 0 0 0 26 61 1 1 0 0 0 27 34 1 0 0 0 0 27 62 1 6 0 0 0 28 76 1 6 0 0 0 29 14 1 1 0 0 0 29 35 1 0 0 0 0 29 77 1 0 0 0 0 30 15 1 1 0 0 0 30 36 1 0 0 0 0 30 78 1 0 0 0 0 31 16 1 1 0 0 0 31 37 1 0 0 0 0 31 79 1 0 0 0 0 32 17 1 1 0 0 0 32 44 1 0 0 0 0 32 80 1 0 0 0 0 33 56 1 6 0 0 0 33 85 1 0 0 0 0 34 40 1 0 0 0 0 34 63 1 1 0 0 0 35 38 1 0 0 0 0 35 64 1 6 0 0 0 36 45 1 0 0 0 0 36 65 1 6 0 0 0 37 46 1 0 0 0 0 37 66 1 6 0 0 0 38 41 1 0 0 0 0 38 67 1 1 0 0 0 39 42 1 0 0 0 0 39 44 1 0 0 0 0 39 68 1 1 0 0 0 40 48 1 0 0 0 0 40 69 1 6 0 0 0 41 50 1 0 0 0 0 41 70 1 6 0 0 0 42 49 1 0 0 0 0 42 71 1 6 0 0 0 43 45 1 0 0 0 0 43 51 1 0 0 0 0 43 72 1 6 0 0 0 44 81 1 1 0 0 0 45 82 1 1 0 0 0 46 47 1 0 0 0 0 46 83 1 1 0 0 0 47 52 1 0 0 0 0 47 84 1 6 0 0 0 48 74 1 0 0 0 0 48 83 1 1 0 0 0 49 76 1 1 0 0 0 49 80 1 0 0 0 0 50 77 1 0 0 0 0 50 82 1 1 0 0 0 51 78 1 0 0 0 0 51 84 1 1 0 0 0 52 79 1 0 0 0 0 52 81 1 1 0 0 0 53 3 1 6 0 0 0 54 56 1 1 0 0 0 55 10 1 6 0 0 0 55 75 1 0 0 0 0 55 85 1 0 0 0 0 56 73 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10080056
ChEMBL	CHEMBL526318
ZINC

Physicochemical Properties

Molecular Weight:	1226.56
ALogP:	-8.8803
MLogP:	4.43
XLogP:	-4.403
# Rotatable Bonds:	35
Polar Surface Area:	454.67
# H-Bond Aceptor:	29
# H-Bond Donor:	17
# Rings:	11
# Heavy Atoms:	85

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