NPASS Natural Product

Natural Product: NPC19888

Natural Product ID:	NPC19888
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C39H62O15
Standard InCHIKey:	OUMHCRRSFXHRBM-UINYBCMNSA-N
Standard InCHI:	InChI=1S/C39H62O15/c1-17-12-25(41)39(49-16-17)19(3)38(48)26(54-39)14-37(47)23-7-6-20-13-21(8-10-35(20,4)22(23)9-11-36(37,38)5)51-34-32(30(45)28(43)24(15-40)52-34)53-33-31(46)29(44)27(42)18(2)50-33/h6,17-19,21-34,40-48H,7-16H2,1-5H3/t17-,18+,19+,21+,22+,23-,24-,25+,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]4(O)C[C@H]4[C@]3(O)[C@H](C)[C@@]3(O4)OC[C@@H](C[C@@H]3O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](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
NPO27960	Dioscorea polygonoides	Species	Dioscoreaceae	Eukaryota	tubers			PMID[16038563]

Biological Activity

Activity Type	# Activity
IC50	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	IC50	>	200000	nM	10.1016/j.indcrop.2012.05.026
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	200000	nM	16168652

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 NPC19888 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	3703
0.3-0.4	8690
0.4-0.5	7817
0.5-0.6	4508
0.6-0.7	2893
0.7-0.8	1329
0.8-0.85	305
0.85-0.9	154
0.9-0.95	105
0.95-1	19

Similarity Score	Similarity Level	Natural Product ID
0.9903	High Similarity	NPC197231
0.9709	High Similarity	NPC42482
0.9709	High Similarity	NPC40440
0.9623	High Similarity	NPC477810
0.9524	High Similarity	NPC477032
0.9524	High Similarity	NPC477028
0.9524	High Similarity	NPC124677
0.9519	High Similarity	NPC306131
0.9519	High Similarity	NPC477026
0.9519	High Similarity	NPC475670
0.9519	High Similarity	NPC477027
0.9519	High Similarity	NPC70204
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
0.9439	High Similarity	NPC167183
0.9439	High Similarity	NPC32707
0.9434	High Similarity	NPC254255
0.9423	High Similarity	NPC98696
0.9423	High Similarity	NPC476538
0.9423	High Similarity	NPC476541
0.9423	High Similarity	NPC476539
0.9423	High Similarity	NPC476540
0.9417	High Similarity	NPC26798
0.9417	High Similarity	NPC474569
0.9417	High Similarity	NPC242748
0.9417	High Similarity	NPC181845
0.9346	High Similarity	NPC476693
0.9346	High Similarity	NPC79900
0.934	High Similarity	NPC294129
0.934	High Similarity	NPC13193
0.934	High Similarity	NPC475247
0.934	High Similarity	NPC476547
0.9333	High Similarity	NPC194207
0.9333	High Similarity	NPC208383
0.9333	High Similarity	NPC477809
0.9333	High Similarity	NPC476835
0.9333	High Similarity	NPC300557
0.9333	High Similarity	NPC73243
0.9333	High Similarity	NPC84956
0.9333	High Similarity	NPC244086
0.9333	High Similarity	NPC475550
0.9333	High Similarity	NPC309278
0.9333	High Similarity	NPC249265
0.9333	High Similarity	NPC102016
0.9333	High Similarity	NPC46190
0.9333	High Similarity	NPC232054
0.9333	High Similarity	NPC6806
0.9333	High Similarity	NPC475333
0.9333	High Similarity	NPC95051
0.9333	High Similarity	NPC150372
0.9333	High Similarity	NPC248746
0.9333	High Similarity	NPC171073
0.9333	High Similarity	NPC218571
0.9333	High Similarity	NPC470433
0.9333	High Similarity	NPC224098
0.9333	High Similarity	NPC22779
0.9327	High Similarity	NPC226642
0.9327	High Similarity	NPC190395
0.932	High Similarity	NPC187400
0.932	High Similarity	NPC474464
0.932	High Similarity	NPC221562
0.932	High Similarity	NPC470885
0.9252	High Similarity	NPC263359
0.9252	High Similarity	NPC31896
0.9252	High Similarity	NPC244431
0.9252	High Similarity	NPC112274
0.9252	High Similarity	NPC32361
0.9252	High Similarity	NPC210569
0.9245	High Similarity	NPC247037
0.9245	High Similarity	NPC87998
0.9245	High Similarity	NPC477811
0.9245	High Similarity	NPC23808
0.9245	High Similarity	NPC269297
0.9245	High Similarity	NPC224314
0.9245	High Similarity	NPC141433
0.9245	High Similarity	NPC222202
0.9238	High Similarity	NPC220427
0.9231	High Similarity	NPC473923
0.9231	High Similarity	NPC473476
0.9231	High Similarity	NPC474015
0.9231	High Similarity	NPC309448
0.9223	High Similarity	NPC475701
0.9174	High Similarity	NPC477031
0.9167	High Similarity	NPC51154
0.9159	High Similarity	NPC13190
0.9151	High Similarity	NPC302057
0.9143	High Similarity	NPC473469
0.9143	High Similarity	NPC94272
0.9083	High Similarity	NPC11548
0.9074	High Similarity	NPC42171
0.9057	High Similarity	NPC7213
0.9048	High Similarity	NPC152584
0.9048	High Similarity	NPC127801
0.9048	High Similarity	NPC208594
0.9048	High Similarity	NPC194842
0.9048	High Similarity	NPC160816
0.9048	High Similarity	NPC208477
0.9048	High Similarity	NPC69737
0.9048	High Similarity	NPC269627
0.9038	High Similarity	NPC472252
0.9038	High Similarity	NPC114874
0.9038	High Similarity	NPC120123
0.9038	High Similarity	NPC131479
0.9038	High Similarity	NPC245280
0.9038	High Similarity	NPC8039
0.9038	High Similarity	NPC286969
0.9038	High Similarity	NPC211879
0.9038	High Similarity	NPC189852
0.9038	High Similarity	NPC155010
0.9038	High Similarity	NPC473020
0.9038	High Similarity	NPC157659
0.9038	High Similarity	NPC213190
0.9038	High Similarity	NPC16520
0.9038	High Similarity	NPC31907
0.9009	High Similarity	NPC476691
0.9009	High Similarity	NPC476692
0.9	High Similarity	NPC477030
0.9	High Similarity	NPC63609
0.9	High Similarity	NPC477029
0.8991	High Similarity	NPC476671
0.8991	High Similarity	NPC469347
0.8991	High Similarity	NPC144068
0.8991	High Similarity	NPC476546
0.8991	High Similarity	NPC469348
0.8981	High Similarity	NPC114188
0.8981	High Similarity	NPC470748
0.8972	High Similarity	NPC250089
0.8972	High Similarity	NPC128133
0.8972	High Similarity	NPC14630
0.8972	High Similarity	NPC157530
0.8962	High Similarity	NPC208650
0.8962	High Similarity	NPC181467
0.8962	High Similarity	NPC63368
0.8962	High Similarity	NPC14946
0.8952	High Similarity	NPC273879
0.8952	High Similarity	NPC475365
0.8952	High Similarity	NPC165033
0.8952	High Similarity	NPC471111
0.8942	High Similarity	NPC288694
0.8942	High Similarity	NPC272015
0.8942	High Similarity	NPC136816
0.8942	High Similarity	NPC312553
0.8942	High Similarity	NPC159036
0.8919	High Similarity	NPC20979
0.8919	High Similarity	NPC477807
0.8919	High Similarity	NPC476690
0.8919	High Similarity	NPC100048
0.8909	High Similarity	NPC208832
0.8909	High Similarity	NPC477808
0.8899	High Similarity	NPC308140
0.8879	High Similarity	NPC180183
0.8879	High Similarity	NPC295980
0.8879	High Similarity	NPC159005
0.8879	High Similarity	NPC6931
0.8879	High Similarity	NPC246124
0.8857	High Similarity	NPC16573
0.885	High Similarity	NPC475358
0.885	High Similarity	NPC473566
0.8846	High Similarity	NPC47566
0.8846	High Similarity	NPC4831
0.8846	High Similarity	NPC88000
0.8846	High Similarity	NPC309425
0.8846	High Similarity	NPC474022
0.8846	High Similarity	NPC129372
0.8846	High Similarity	NPC160734
0.8846	High Similarity	NPC472023
0.8839	High Similarity	NPC475403
0.8839	High Similarity	NPC160888
0.8839	High Similarity	NPC10366
0.8835	High Similarity	NPC216260
0.8835	High Similarity	NPC5358
0.8829	High Similarity	NPC148965
0.8829	High Similarity	NPC212660
0.8818	High Similarity	NPC307642
0.8785	High Similarity	NPC231340
0.8774	High Similarity	NPC75608
0.8774	High Similarity	NPC312774
0.8774	High Similarity	NPC475521
0.8761	High Similarity	NPC473633
0.8761	High Similarity	NPC476085
0.8761	High Similarity	NPC195560
0.8761	High Similarity	NPC229962
0.875	High Similarity	NPC7341
0.875	High Similarity	NPC473200
0.875	High Similarity	NPC282669
0.8738	High Similarity	NPC473890
0.8738	High Similarity	NPC243728
0.8738	High Similarity	NPC76486
0.8727	High Similarity	NPC216595
0.8727	High Similarity	NPC473567
0.8716	High Similarity	NPC103627
0.8716	High Similarity	NPC170974
0.8716	High Similarity	NPC191439
0.8704	High Similarity	NPC472897
0.8704	High Similarity	NPC128123

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC19888 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	1636
0.2-0.3	4282
0.3-0.4	2087
0.4-0.5	547
0.5-0.6	244
0.6-0.7	140
0.7-0.8	26
0.8-0.85	8
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8609	High Similarity	NPD8033	Approved
0.8522	High Similarity	NPD8377	Approved
0.8522	High Similarity	NPD8294	Approved
0.8448	Intermediate Similarity	NPD8379	Approved
0.8448	Intermediate Similarity	NPD8296	Approved
0.8448	Intermediate Similarity	NPD8378	Approved
0.8448	Intermediate Similarity	NPD8335	Approved
0.8448	Intermediate Similarity	NPD8380	Approved
0.8173	Intermediate Similarity	NPD8171	Discontinued
0.8034	Intermediate Similarity	NPD7328	Approved
0.8034	Intermediate Similarity	NPD7327	Approved
0.7966	Intermediate Similarity	NPD7516	Approved
0.7833	Intermediate Similarity	NPD7503	Approved
0.7788	Intermediate Similarity	NPD6412	Phase 2
0.7778	Intermediate Similarity	NPD8449	Approved
0.7717	Intermediate Similarity	NPD8450	Suspended
0.7692	Intermediate Similarity	NPD8133	Approved
0.7623	Intermediate Similarity	NPD6370	Approved
0.76	Intermediate Similarity	NPD7736	Approved
0.7581	Intermediate Similarity	NPD7507	Approved
0.752	Intermediate Similarity	NPD8293	Discontinued
0.7459	Intermediate Similarity	NPD6054	Approved
0.7459	Intermediate Similarity	NPD6059	Approved
0.7456	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7402	Intermediate Similarity	NPD7319	Approved
0.735	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7258	Intermediate Similarity	NPD6016	Approved
0.7258	Intermediate Similarity	NPD6015	Approved
0.7222	Intermediate Similarity	NPD7492	Approved
0.7213	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD5988	Approved
0.7165	Intermediate Similarity	NPD6616	Approved
0.7143	Intermediate Similarity	NPD6067	Discontinued
0.7143	Intermediate Similarity	NPD8328	Phase 3
0.7109	Intermediate Similarity	NPD7078	Approved
0.7019	Intermediate Similarity	NPD7525	Registered
0.7019	Intermediate Similarity	NPD6928	Phase 2
0.6984	Remote Similarity	NPD8513	Phase 3
0.6984	Remote Similarity	NPD8516	Approved
0.6984	Remote Similarity	NPD8515	Approved
0.6984	Remote Similarity	NPD8517	Approved
0.6923	Remote Similarity	NPD6033	Approved
0.6905	Remote Similarity	NPD6319	Approved
0.6885	Remote Similarity	NPD8297	Approved
0.6885	Remote Similarity	NPD6882	Approved
0.6881	Remote Similarity	NPD7524	Approved
0.6833	Remote Similarity	NPD6686	Approved
0.68	Remote Similarity	NPD6009	Approved
0.6796	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD7645	Phase 2
0.6759	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6727	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD7339	Approved
0.6699	Remote Similarity	NPD6942	Approved
0.6694	Remote Similarity	NPD7320	Approved
0.6694	Remote Similarity	NPD4632	Approved
0.669	Remote Similarity	NPD7625	Phase 1
0.6667	Remote Similarity	NPD6008	Approved
0.6667	Remote Similarity	NPD6402	Approved
0.6667	Remote Similarity	NPD7128	Approved
0.6667	Remote Similarity	NPD5739	Approved
0.6667	Remote Similarity	NPD6695	Phase 3
0.6667	Remote Similarity	NPD6675	Approved
0.6639	Remote Similarity	NPD6372	Approved
0.6639	Remote Similarity	NPD6373	Approved
0.6585	Remote Similarity	NPD4634	Approved
0.6581	Remote Similarity	NPD7638	Approved
0.6577	Remote Similarity	NPD7750	Discontinued
0.6557	Remote Similarity	NPD6881	Approved
0.6557	Remote Similarity	NPD6899	Approved
0.6532	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6532	Remote Similarity	NPD8130	Phase 1
0.6532	Remote Similarity	NPD6650	Approved
0.6532	Remote Similarity	NPD6649	Approved
0.6525	Remote Similarity	NPD7640	Approved
0.6525	Remote Similarity	NPD7639	Approved
0.6496	Remote Similarity	NPD4755	Approved
0.6476	Remote Similarity	NPD6933	Approved
0.6475	Remote Similarity	NPD5701	Approved
0.6475	Remote Similarity	NPD5697	Approved
0.6452	Remote Similarity	NPD7290	Approved
0.6452	Remote Similarity	NPD6883	Approved
0.6452	Remote Similarity	NPD7102	Approved
0.6444	Remote Similarity	NPD5956	Approved
0.6442	Remote Similarity	NPD4785	Approved
0.6442	Remote Similarity	NPD4784	Approved
0.6435	Remote Similarity	NPD4202	Approved
0.6435	Remote Similarity	NPD6399	Phase 3
0.6408	Remote Similarity	NPD4243	Approved
0.6406	Remote Similarity	NPD7115	Discovery
0.64	Remote Similarity	NPD6847	Approved
0.64	Remote Similarity	NPD6869	Approved
0.64	Remote Similarity	NPD6617	Approved
0.6389	Remote Similarity	NPD6930	Phase 2
0.6389	Remote Similarity	NPD6931	Approved
0.6389	Remote Similarity	NPD4748	Discontinued
0.6387	Remote Similarity	NPD5285	Approved
0.6387	Remote Similarity	NPD4700	Approved
0.6387	Remote Similarity	NPD4696	Approved
0.6387	Remote Similarity	NPD5286	Approved
0.6371	Remote Similarity	NPD6014	Approved
0.6371	Remote Similarity	NPD6012	Approved
0.6371	Remote Similarity	NPD6013	Approved
0.6364	Remote Similarity	NPD7604	Phase 2
0.6356	Remote Similarity	NPD6084	Phase 2
0.6356	Remote Similarity	NPD6083	Phase 2
0.6336	Remote Similarity	NPD5983	Phase 2
0.6333	Remote Similarity	NPD4159	Approved
0.6325	Remote Similarity	NPD7991	Discontinued
0.6306	Remote Similarity	NPD4786	Approved
0.6296	Remote Similarity	NPD6929	Approved
0.629	Remote Similarity	NPD6011	Approved
0.6286	Remote Similarity	NPD6924	Approved
0.6286	Remote Similarity	NPD6926	Approved
0.6281	Remote Similarity	NPD5225	Approved
0.6281	Remote Similarity	NPD5226	Approved
0.6281	Remote Similarity	NPD4633	Approved
0.6281	Remote Similarity	NPD5211	Phase 2
0.6281	Remote Similarity	NPD5224	Approved
0.627	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6269	Remote Similarity	NPD6336	Discontinued
0.6262	Remote Similarity	NPD6932	Approved
0.626	Remote Similarity	NPD4768	Approved
0.626	Remote Similarity	NPD4767	Approved
0.6239	Remote Similarity	NPD7748	Approved
0.623	Remote Similarity	NPD5174	Approved
0.623	Remote Similarity	NPD5175	Approved
0.622	Remote Similarity	NPD6053	Discontinued
0.6218	Remote Similarity	NPD7902	Approved
0.6207	Remote Similarity	NPD7087	Discontinued
0.6207	Remote Similarity	NPD8035	Phase 2
0.6207	Remote Similarity	NPD8034	Phase 2
0.6198	Remote Similarity	NPD5223	Approved
0.6186	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD5141	Approved
0.6174	Remote Similarity	NPD4753	Phase 2
0.6174	Remote Similarity	NPD5328	Approved
0.6174	Remote Similarity	NPD6051	Approved
0.6167	Remote Similarity	NPD4225	Approved
0.616	Remote Similarity	NPD4729	Approved
0.616	Remote Similarity	NPD4730	Approved
0.6147	Remote Similarity	NPD6683	Phase 2
0.6132	Remote Similarity	NPD1811	Approved
0.6132	Remote Similarity	NPD1810	Approved
0.6126	Remote Similarity	NPD3667	Approved
0.6121	Remote Similarity	NPD3168	Discontinued
0.6111	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6111	Remote Similarity	NPD5776	Phase 2
0.6111	Remote Similarity	NPD6925	Approved
0.6106	Remote Similarity	NPD6893	Approved
0.6103	Remote Similarity	NPD8074	Phase 3
0.6098	Remote Similarity	NPD4754	Approved
0.6091	Remote Similarity	NPD7514	Phase 3
0.6091	Remote Similarity	NPD7509	Discontinued
0.6077	Remote Similarity	NPD6274	Approved
0.6075	Remote Similarity	NPD4190	Phase 3
0.6075	Remote Similarity	NPD5275	Approved
0.6068	Remote Similarity	NPD7515	Phase 2
0.6068	Remote Similarity	NPD6079	Approved
0.6063	Remote Similarity	NPD5247	Approved
0.6063	Remote Similarity	NPD5248	Approved
0.6063	Remote Similarity	NPD5251	Approved
0.6063	Remote Similarity	NPD5250	Approved
0.6063	Remote Similarity	NPD5249	Phase 3
0.6061	Remote Similarity	NPD7100	Approved
0.6061	Remote Similarity	NPD7101	Approved
0.6058	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6055	Remote Similarity	NPD7145	Approved
0.6053	Remote Similarity	NPD3618	Phase 1
0.605	Remote Similarity	NPD5695	Phase 3
0.6033	Remote Similarity	NPD5696	Approved
0.6032	Remote Similarity	NPD5128	Approved
0.6018	Remote Similarity	NPD3666	Approved
0.6018	Remote Similarity	NPD3665	Phase 1
0.6018	Remote Similarity	NPD3133	Approved
0.6016	Remote Similarity	NPD7632	Discontinued
0.6	Remote Similarity	NPD4195	Approved
0.5985	Remote Similarity	NPD6335	Approved
0.597	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.597	Remote Similarity	NPD6909	Approved
0.597	Remote Similarity	NPD6908	Approved
0.5966	Remote Similarity	NPD7900	Approved
0.5966	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5965	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5951	Remote Similarity	NPD7799	Discontinued
0.5948	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD6903	Approved
0.5946	Remote Similarity	NPD7332	Phase 2
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
0.5938	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD5344	Discontinued
0.5932	Remote Similarity	NPD7637	Suspended
0.5917	Remote Similarity	NPD5210	Approved
0.5917	Remote Similarity	NPD4629	Approved
0.5913	Remote Similarity	NPD5330	Approved
0.5913	Remote Similarity	NPD7146	Approved

Structure

NPC19888 OpenBabel07101718202D 54 61 0 0 1 0 0 0 0 0999 V2000 -2.4271 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8822 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.1756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0162 -4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0880 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2219 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3559 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4181 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9135 0.5933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0162 -5.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1502 -5.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2841 -2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 -5.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4181 -2.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2841 -4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5521 -2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0880 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4899 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4899 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2841 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8822 -5.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -6.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -5.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -3.8090 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 3 19 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 14 37 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 1 1 1 0 0 0 18 2 1 1 0 0 0 18 27 1 0 0 0 0 18 50 1 0 0 0 0 19 38 1 1 0 0 0 19 39 1 0 0 0 0 20 35 1 0 0 0 0 21 51 1 6 0 0 0 22 23 1 0 0 0 0 22 35 1 6 0 0 0 23 37 1 1 0 0 0 24 15 1 6 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 39 1 1 0 0 0 25 41 1 0 0 0 0 26 38 1 6 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 6 0 0 0 28 30 1 0 0 0 0 28 43 1 1 0 0 0 29 31 1 0 0 0 0 29 44 1 1 0 0 0 30 32 1 0 0 0 0 30 45 1 6 0 0 0 31 33 1 0 0 0 0 31 46 1 1 0 0 0 32 34 1 0 0 0 0 32 53 1 1 0 0 0 33 50 1 0 0 0 0 33 53 1 6 0 0 0 34 51 1 6 0 0 0 34 52 1 0 0 0 0 35 4 1 6 0 0 0 36 37 1 6 0 0 0 37 47 1 1 0 0 0 38 36 1 6 0 0 0 38 48 1 0 0 0 0 39 49 1 1 0 0 0 39 54 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11331726
ChEMBL	CHEMBL499489
ZINC

Physicochemical Properties

Molecular Weight:	770.41
ALogP:	-4.3612
MLogP:	4.1
XLogP:	0.194
# Rotatable Bonds:	19
Polar Surface Area:	237.45
# H-Bond Aceptor:	15
# H-Bond Donor:	9
# Rings:	8
# Heavy Atoms:	54

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