NPASS Natural Product

Natural Product: NPC210569

Natural Product ID:	NPC210569
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C56H90O28
Standard InCHIKey:	WWTDJMJOCXHBFC-QWVLWBDESA-N
Standard InCHI:	InChI=1S/C56H90O28/c1-20-7-10-56(74-18-20)21(2)34-29(84-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)75-50-43(71)40(68)45(33(17-60)79-50)80-53-48(47(38(66)32(16-59)78-53)82-49-41(69)35(63)27(62)19-73-49)83-52-44(72)46(37(65)31(15-58)77-52)81-51-42(70)39(67)36(64)30(14-57)76-51/h5,20-21,23-53,57-72H,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@@H]2[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	=	2.7	ug/ml	11170659
NPT924	Cell Line	HSC-2	Homo sapiens	LD50	=	2.7	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 NPC210569 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	174
0.1-0.2	1192
0.2-0.3	3714
0.3-0.4	9044
0.4-0.5	7716
0.5-0.6	4765
0.6-0.7	2546
0.7-0.8	1155
0.8-0.85	341
0.85-0.9	135
0.9-0.95	52
0.95-1	55

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC32361
1.0	High Similarity	NPC244431
1.0	High Similarity	NPC263359
1.0	High Similarity	NPC31896
0.9904	High Similarity	NPC79900
0.9903	High Similarity	NPC476547
0.981	High Similarity	NPC167183
0.981	High Similarity	NPC32707
0.9806	High Similarity	NPC87998
0.9806	High Similarity	NPC269297
0.9806	High Similarity	NPC23808
0.9806	High Similarity	NPC224314
0.9806	High Similarity	NPC477811
0.9806	High Similarity	NPC222202
0.9712	High Similarity	NPC13193
0.9709	High Similarity	NPC232054
0.9709	High Similarity	NPC208383
0.9709	High Similarity	NPC194207
0.9709	High Similarity	NPC102016
0.9709	High Similarity	NPC475550
0.9709	High Similarity	NPC95051
0.9709	High Similarity	NPC300557
0.9709	High Similarity	NPC248746
0.9709	High Similarity	NPC218571
0.9709	High Similarity	NPC46190
0.9709	High Similarity	NPC244086
0.9709	High Similarity	NPC477809
0.9709	High Similarity	NPC309278
0.9709	High Similarity	NPC6806
0.9709	High Similarity	NPC475333
0.9709	High Similarity	NPC22779
0.9709	High Similarity	NPC73243
0.9709	High Similarity	NPC171073
0.9709	High Similarity	NPC224098
0.9709	High Similarity	NPC470433
0.9709	High Similarity	NPC249265
0.9709	High Similarity	NPC84956
0.9709	High Similarity	NPC150372
0.9623	High Similarity	NPC477810
0.9623	High Similarity	NPC208832
0.9612	High Similarity	NPC98696
0.9528	High Similarity	NPC476546
0.9524	High Similarity	NPC475247
0.9524	High Similarity	NPC294129
0.9524	High Similarity	NPC477032
0.9524	High Similarity	NPC477028
0.9524	High Similarity	NPC124677
0.9515	High Similarity	NPC470432
0.9515	High Similarity	NPC230507
0.9515	High Similarity	NPC305423
0.9515	High Similarity	NPC14704
0.9515	High Similarity	NPC161676
0.9515	High Similarity	NPC283829
0.9515	High Similarity	NPC113044
0.9515	High Similarity	NPC94272
0.9439	High Similarity	NPC477808
0.9434	High Similarity	NPC308140
0.9434	High Similarity	NPC42171
0.9429	High Similarity	NPC247037
0.9417	High Similarity	NPC181845
0.9352	High Similarity	NPC477030
0.9352	High Similarity	NPC477029
0.9346	High Similarity	NPC307642
0.934	High Similarity	NPC197231
0.9333	High Similarity	NPC306131
0.9333	High Similarity	NPC477027
0.9333	High Similarity	NPC477026
0.9333	High Similarity	NPC475670
0.9333	High Similarity	NPC302057
0.9333	High Similarity	NPC42482
0.9333	High Similarity	NPC70204
0.9333	High Similarity	NPC40440
0.9266	High Similarity	NPC477807
0.9259	High Similarity	NPC11548
0.9252	High Similarity	NPC254255
0.9252	High Similarity	NPC19888
0.9245	High Similarity	NPC141433
0.9238	High Similarity	NPC476538
0.9238	High Similarity	NPC476540
0.9238	High Similarity	NPC476541
0.9238	High Similarity	NPC476539
0.9231	High Similarity	NPC242748
0.9174	High Similarity	NPC63609
0.9174	High Similarity	NPC477031
0.9167	High Similarity	NPC476693
0.9167	High Similarity	NPC476671
0.9159	High Similarity	NPC92710
0.9143	High Similarity	NPC190395
0.9115	High Similarity	NPC256983
0.9091	High Similarity	NPC20979
0.9074	High Similarity	NPC112274
0.9065	High Similarity	NPC470867
0.9057	High Similarity	NPC6931
0.9057	High Similarity	NPC220427
0.9057	High Similarity	NPC159005
0.9057	High Similarity	NPC246124
0.9057	High Similarity	NPC180183
0.9048	High Similarity	NPC309448
0.9048	High Similarity	NPC474569
0.9048	High Similarity	NPC473923
0.9048	High Similarity	NPC26798
0.9048	High Similarity	NPC473476
0.9018	High Similarity	NPC233391
0.9018	High Similarity	NPC198325
0.9018	High Similarity	NPC207243
0.9018	High Similarity	NPC473566
0.9018	High Similarity	NPC475358
0.8991	High Similarity	NPC469347
0.8991	High Similarity	NPC144068
0.8991	High Similarity	NPC51154
0.8991	High Similarity	NPC469348
0.8981	High Similarity	NPC470748
0.8981	High Similarity	NPC13190
0.8972	High Similarity	NPC476835
0.8972	High Similarity	NPC151134
0.8962	High Similarity	NPC208650
0.8962	High Similarity	NPC181467
0.8962	High Similarity	NPC63368
0.8962	High Similarity	NPC226642
0.8962	High Similarity	NPC473469
0.8962	High Similarity	NPC14946
0.8952	High Similarity	NPC221562
0.8952	High Similarity	NPC470885
0.8952	High Similarity	NPC187400
0.8942	High Similarity	NPC272015
0.8929	High Similarity	NPC195560
0.8929	High Similarity	NPC229962
0.8879	High Similarity	NPC295980
0.8879	High Similarity	NPC51172
0.8879	High Similarity	NPC125324
0.8879	High Similarity	NPC49032
0.8879	High Similarity	NPC7213
0.8879	High Similarity	NPC128123
0.8868	High Similarity	NPC194842
0.8868	High Similarity	NPC152584
0.8868	High Similarity	NPC173859
0.8868	High Similarity	NPC160816
0.8868	High Similarity	NPC269627
0.8868	High Similarity	NPC208477
0.8868	High Similarity	NPC127801
0.8868	High Similarity	NPC69737
0.8868	High Similarity	NPC208594
0.8868	High Similarity	NPC470512
0.886	High Similarity	NPC15918
0.886	High Similarity	NPC305771
0.886	High Similarity	NPC169816
0.886	High Similarity	NPC94072
0.8857	High Similarity	NPC16573
0.885	High Similarity	NPC50689
0.8839	High Similarity	NPC476692
0.8839	High Similarity	NPC476691
0.8839	High Similarity	NPC475357
0.8839	High Similarity	NPC10366
0.8829	High Similarity	NPC148965
0.8807	High Similarity	NPC114188
0.8796	High Similarity	NPC157530
0.8796	High Similarity	NPC250089
0.8796	High Similarity	NPC14630
0.8785	High Similarity	NPC54619
0.8783	High Similarity	NPC202261
0.8783	High Similarity	NPC106589
0.8774	High Similarity	NPC165033
0.8774	High Similarity	NPC475365
0.8774	High Similarity	NPC148603
0.8774	High Similarity	NPC273879
0.8772	High Similarity	NPC182900
0.8772	High Similarity	NPC476544
0.8772	High Similarity	NPC249553
0.8772	High Similarity	NPC476545
0.8772	High Similarity	NPC476543
0.8762	High Similarity	NPC288694
0.8762	High Similarity	NPC159036
0.8762	High Similarity	NPC312553
0.8761	High Similarity	NPC473633
0.8761	High Similarity	NPC476085
0.875	High Similarity	NPC100048
0.875	High Similarity	NPC282669
0.875	High Similarity	NPC476690
0.8738	High Similarity	NPC473890
0.8738	High Similarity	NPC243728
0.8727	High Similarity	NPC472716
0.8707	High Similarity	NPC248202
0.8707	High Similarity	NPC473505
0.8696	High Similarity	NPC43842
0.8684	High Similarity	NPC476670
0.8679	High Similarity	NPC286969
0.8679	High Similarity	NPC131479
0.8679	High Similarity	NPC120123
0.8679	High Similarity	NPC123796
0.8679	High Similarity	NPC155010
0.8679	High Similarity	NPC31907
0.8679	High Similarity	NPC472252
0.8679	High Similarity	NPC8039
0.8679	High Similarity	NPC211879
0.8679	High Similarity	NPC157659
0.8679	High Similarity	NPC473020
0.8679	High Similarity	NPC245280
0.8679	High Similarity	NPC16520
0.8679	High Similarity	NPC213190
0.8679	High Similarity	NPC189852

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC210569 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	1639
0.2-0.3	4331
0.3-0.4	2075
0.4-0.5	523
0.5-0.6	264
0.6-0.7	112
0.7-0.8	19
0.8-0.85	10
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8205	Intermediate Similarity	NPD8377	Approved
0.8205	Intermediate Similarity	NPD8294	Approved
0.8173	Intermediate Similarity	NPD8171	Discontinued
0.8136	Intermediate Similarity	NPD8379	Approved
0.8136	Intermediate Similarity	NPD8378	Approved
0.8136	Intermediate Similarity	NPD8335	Approved
0.8136	Intermediate Similarity	NPD8033	Approved
0.8136	Intermediate Similarity	NPD8296	Approved
0.8136	Intermediate Similarity	NPD8380	Approved
0.8	Intermediate Similarity	NPD8450	Suspended
0.792	Intermediate Similarity	NPD8449	Approved
0.7815	Intermediate Similarity	NPD7516	Approved
0.7788	Intermediate Similarity	NPD6412	Phase 2
0.7731	Intermediate Similarity	NPD7328	Approved
0.7731	Intermediate Similarity	NPD7327	Approved
0.7692	Intermediate Similarity	NPD8133	Approved
0.7541	Intermediate Similarity	NPD7503	Approved
0.7456	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.735	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD7507	Approved
0.72	Intermediate Similarity	NPD6370	Approved
0.7188	Intermediate Similarity	NPD7736	Approved
0.7143	Intermediate Similarity	NPD8328	Phase 3
0.7132	Intermediate Similarity	NPD7319	Approved
0.7109	Intermediate Similarity	NPD8293	Discontinued
0.7073	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD6059	Approved
0.704	Intermediate Similarity	NPD6054	Approved
0.7019	Intermediate Similarity	NPD6928	Phase 2
0.6881	Remote Similarity	NPD7524	Approved
0.6875	Remote Similarity	NPD6067	Discontinued
0.685	Remote Similarity	NPD8516	Approved
0.685	Remote Similarity	NPD8517	Approved
0.685	Remote Similarity	NPD8515	Approved
0.685	Remote Similarity	NPD6015	Approved
0.685	Remote Similarity	NPD6016	Approved
0.6833	Remote Similarity	NPD6686	Approved
0.6822	Remote Similarity	NPD7492	Approved
0.6797	Remote Similarity	NPD5988	Approved
0.6796	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD6616	Approved
0.6719	Remote Similarity	NPD8513	Phase 3
0.6718	Remote Similarity	NPD7078	Approved
0.6699	Remote Similarity	NPD7339	Approved
0.6699	Remote Similarity	NPD6942	Approved
0.6698	Remote Similarity	NPD7525	Registered
0.6667	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6613	Remote Similarity	NPD8297	Approved
0.6613	Remote Similarity	NPD6882	Approved
0.6606	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6604	Remote Similarity	NPD7645	Phase 2
0.6577	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6573	Remote Similarity	NPD7625	Phase 1
0.6541	Remote Similarity	NPD6033	Approved
0.6535	Remote Similarity	NPD6009	Approved
0.6514	Remote Similarity	NPD6695	Phase 3
0.6512	Remote Similarity	NPD6319	Approved
0.6441	Remote Similarity	NPD7638	Approved
0.6435	Remote Similarity	NPD6399	Phase 3
0.6429	Remote Similarity	NPD7750	Discontinued
0.6429	Remote Similarity	NPD4632	Approved
0.6423	Remote Similarity	NPD7320	Approved
0.6393	Remote Similarity	NPD6008	Approved
0.6393	Remote Similarity	NPD6402	Approved
0.6393	Remote Similarity	NPD6675	Approved
0.6393	Remote Similarity	NPD7128	Approved
0.6393	Remote Similarity	NPD5739	Approved
0.6387	Remote Similarity	NPD7639	Approved
0.6387	Remote Similarity	NPD7640	Approved
0.6371	Remote Similarity	NPD6373	Approved
0.6371	Remote Similarity	NPD6372	Approved
0.6325	Remote Similarity	NPD7991	Discontinued
0.6321	Remote Similarity	NPD6933	Approved
0.6306	Remote Similarity	NPD4786	Approved
0.6296	Remote Similarity	NPD6929	Approved
0.629	Remote Similarity	NPD6899	Approved
0.629	Remote Similarity	NPD6881	Approved
0.6286	Remote Similarity	NPD4785	Approved
0.6286	Remote Similarity	NPD4784	Approved
0.627	Remote Similarity	NPD6649	Approved
0.627	Remote Similarity	NPD8130	Phase 1
0.627	Remote Similarity	NPD6650	Approved
0.625	Remote Similarity	NPD4243	Approved
0.6239	Remote Similarity	NPD6930	Phase 2
0.6239	Remote Similarity	NPD6931	Approved
0.6239	Remote Similarity	NPD4748	Discontinued
0.6218	Remote Similarity	NPD6083	Phase 2
0.6218	Remote Similarity	NPD6084	Phase 2
0.6218	Remote Similarity	NPD4755	Approved
0.621	Remote Similarity	NPD5697	Approved
0.621	Remote Similarity	NPD5701	Approved
0.6204	Remote Similarity	NPD5956	Approved
0.6198	Remote Similarity	NPD4159	Approved
0.619	Remote Similarity	NPD6883	Approved
0.619	Remote Similarity	NPD7102	Approved
0.619	Remote Similarity	NPD7290	Approved
0.619	Remote Similarity	NPD4634	Approved
0.6154	Remote Similarity	NPD4202	Approved
0.6154	Remote Similarity	NPD7115	Discovery
0.6142	Remote Similarity	NPD6617	Approved
0.6142	Remote Similarity	NPD6869	Approved
0.6142	Remote Similarity	NPD6847	Approved
0.6132	Remote Similarity	NPD6924	Approved
0.6132	Remote Similarity	NPD6926	Approved
0.6126	Remote Similarity	NPD3667	Approved
0.6119	Remote Similarity	NPD7604	Phase 2
0.6116	Remote Similarity	NPD4700	Approved
0.6116	Remote Similarity	NPD5286	Approved
0.6116	Remote Similarity	NPD4696	Approved
0.6116	Remote Similarity	NPD5285	Approved
0.6111	Remote Similarity	NPD6932	Approved
0.6111	Remote Similarity	NPD6014	Approved
0.6111	Remote Similarity	NPD5776	Phase 2
0.6111	Remote Similarity	NPD6925	Approved
0.6111	Remote Similarity	NPD6013	Approved
0.6111	Remote Similarity	NPD6012	Approved
0.6102	Remote Similarity	NPD7748	Approved
0.609	Remote Similarity	NPD5983	Phase 2
0.6083	Remote Similarity	NPD7902	Approved
0.6068	Remote Similarity	NPD8034	Phase 2
0.6068	Remote Similarity	NPD8035	Phase 2
0.6068	Remote Similarity	NPD7087	Discontinued
0.6055	Remote Similarity	NPD7145	Approved
0.6034	Remote Similarity	NPD5328	Approved
0.6034	Remote Similarity	NPD4753	Phase 2
0.6034	Remote Similarity	NPD6051	Approved
0.6033	Remote Similarity	NPD4225	Approved
0.6032	Remote Similarity	NPD6011	Approved
0.6029	Remote Similarity	NPD6336	Discontinued
0.6018	Remote Similarity	NPD3666	Approved
0.6018	Remote Similarity	NPD3665	Phase 1
0.6018	Remote Similarity	NPD3133	Approved
0.6016	Remote Similarity	NPD5225	Approved
0.6016	Remote Similarity	NPD5226	Approved
0.6016	Remote Similarity	NPD4633	Approved
0.6016	Remote Similarity	NPD5211	Phase 2
0.6016	Remote Similarity	NPD5224	Approved
0.6016	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6683	Phase 2
0.6	Remote Similarity	NPD4768	Approved
0.6	Remote Similarity	NPD4767	Approved
0.5984	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.5983	Remote Similarity	NPD3168	Discontinued
0.5969	Remote Similarity	NPD6053	Discontinued
0.5968	Remote Similarity	NPD5175	Approved
0.5968	Remote Similarity	NPD5174	Approved
0.5965	Remote Similarity	NPD6893	Approved
0.5948	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD6903	Approved
0.5946	Remote Similarity	NPD7514	Phase 3
0.5946	Remote Similarity	NPD7509	Discontinued
0.5943	Remote Similarity	NPD7152	Approved
0.5943	Remote Similarity	NPD7150	Approved
0.5943	Remote Similarity	NPD7151	Approved
0.5942	Remote Similarity	NPD8337	Approved
0.5942	Remote Similarity	NPD8336	Approved
0.5935	Remote Similarity	NPD5223	Approved
0.5932	Remote Similarity	NPD7515	Phase 2
0.5932	Remote Similarity	NPD7637	Suspended
0.5932	Remote Similarity	NPD6079	Approved
0.5926	Remote Similarity	NPD4190	Phase 3
0.5926	Remote Similarity	NPD5275	Approved
0.592	Remote Similarity	NPD5141	Approved
0.5917	Remote Similarity	NPD5695	Phase 3
0.5917	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.5913	Remote Similarity	NPD5330	Approved
0.5913	Remote Similarity	NPD3618	Phase 1
0.5913	Remote Similarity	NPD7146	Approved
0.5913	Remote Similarity	NPD6409	Approved
0.5913	Remote Similarity	NPD7521	Approved
0.5913	Remote Similarity	NPD6684	Approved
0.5913	Remote Similarity	NPD7334	Approved
0.5906	Remote Similarity	NPD4729	Approved
0.5906	Remote Similarity	NPD4730	Approved
0.5905	Remote Similarity	NPD6923	Approved
0.5905	Remote Similarity	NPD6922	Approved
0.5902	Remote Similarity	NPD5696	Approved
0.5893	Remote Similarity	NPD6902	Approved
0.5887	Remote Similarity	NPD7632	Discontinued
0.587	Remote Similarity	NPD8074	Phase 3
0.5856	Remote Similarity	NPD4195	Approved
0.5849	Remote Similarity	NPD7143	Approved
0.5849	Remote Similarity	NPD7144	Approved
0.584	Remote Similarity	NPD4754	Approved
0.5833	Remote Similarity	NPD6274	Approved
0.5833	Remote Similarity	NPD1811	Approved
0.5833	Remote Similarity	NPD1810	Approved
0.5833	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD7900	Approved
0.5826	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5821	Remote Similarity	NPD7101	Approved
0.5821	Remote Similarity	NPD7100	Approved
0.5814	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5814	Remote Similarity	NPD5250	Approved
0.5814	Remote Similarity	NPD5249	Phase 3
0.5814	Remote Similarity	NPD5248	Approved
0.5814	Remote Similarity	NPD5247	Approved
0.5814	Remote Similarity	NPD5251	Approved
0.5806	Remote Similarity	NPD5344	Discontinued
0.5804	Remote Similarity	NPD7332	Phase 2

Structure

CID210569 OpenBabel06191716002D 84 94 0 0 1 0 0 0 0 0999 V2000 1.3977 12.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 8.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3044 7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 4.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 5.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 6.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1023 11.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 5.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0589 6.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 10.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 8.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 3.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 -2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -2.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -1.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 3.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 10.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -4.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 11.7707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3044 9.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8614 4.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 6.4597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4601 5.6507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6412 7.3733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6858 3.0146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4054 -4.9153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6803 2.9101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3048 8.9559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6621 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2567 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4387 8.4559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5540 -4.4237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5135 -0.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1081 -0.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8513 -1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5135 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8513 1.4746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5540 -3.4407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6621 0.4915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7027 1.9661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2567 0.4915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.9661 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1081 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7027 -0.9831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7027 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4054 -2.9492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7027 2.9492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8108 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4054 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8513 0.4915 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6466 7.4778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8669 4.7372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1023 10.0386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5135 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -2.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 4.4237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 2.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -5.8983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -4.9153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3648 -1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 -1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 -2.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3648 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -2.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6621 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 10.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 -0.9831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -0.9831 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 -0.8513 3.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8513 1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9594 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.4915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0969 9.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 21 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 13 26 1 0 0 0 0 13 55 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 74 1 0 0 0 0 19 27 1 0 0 0 0 19 73 1 0 0 0 0 20 1 1 1 0 0 0 21 34 1 0 0 0 0 21 56 1 1 0 0 0 22 55 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 55 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 35 1 0 0 0 0 27 62 1 1 0 0 0 28 75 1 6 0 0 0 29 12 1 6 0 0 0 29 34 1 0 0 0 0 29 84 1 0 0 0 0 30 14 1 1 0 0 0 30 36 1 0 0 0 0 30 76 1 0 0 0 0 31 15 1 1 0 0 0 31 37 1 0 0 0 0 31 77 1 0 0 0 0 32 16 1 1 0 0 0 32 38 1 0 0 0 0 32 78 1 0 0 0 0 33 17 1 6 0 0 0 33 45 1 0 0 0 0 33 79 1 0 0 0 0 34 54 1 6 0 0 0 35 41 1 0 0 0 0 35 63 1 6 0 0 0 36 39 1 0 0 0 0 36 64 1 6 0 0 0 37 46 1 0 0 0 0 37 65 1 6 0 0 0 38 47 1 0 0 0 0 38 66 1 6 0 0 0 39 42 1 0 0 0 0 39 67 1 1 0 0 0 40 43 1 0 0 0 0 40 45 1 0 0 0 0 40 68 1 6 0 0 0 41 49 1 0 0 0 0 41 69 1 1 0 0 0 42 51 1 0 0 0 0 42 70 1 6 0 0 0 43 50 1 0 0 0 0 43 71 1 1 0 0 0 44 46 1 0 0 0 0 44 52 1 0 0 0 0 44 72 1 6 0 0 0 45 80 1 6 0 0 0 46 81 1 1 0 0 0 47 48 1 0 0 0 0 47 82 1 1 0 0 0 48 53 1 0 0 0 0 48 83 1 6 0 0 0 49 73 1 0 0 0 0 49 82 1 6 0 0 0 50 75 1 6 0 0 0 50 79 1 0 0 0 0 51 76 1 0 0 0 0 51 81 1 1 0 0 0 52 77 1 0 0 0 0 52 83 1 1 0 0 0 53 78 1 0 0 0 0 53 80 1 1 0 0 0 54 3 1 6 0 0 0 55 4 1 6 0 0 0 56 10 1 6 0 0 0 56 74 1 0 0 0 0 56 84 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10102850
ChEMBL	CHEMBL498920
ZINC

Physicochemical Properties

Molecular Weight:	1210.56
ALogP:	-8.1694
MLogP:	4.54
XLogP:	-3.071
# Rotatable Bonds:	34
Polar Surface Area:	434.44
# H-Bond Aceptor:	28
# H-Bond Donor:	16
# Rings:	11
# Heavy Atoms:	84

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