NPASS Natural Product

Natural Product: NPC472896

Natural Product ID:	NPC472896
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C42H72O15
Standard InCHIKey:	BOYRLURVQPANQM-TWWZRGEXSA-N
Standard InCHI:	InChI=1S/C42H72O15/c1-37(2)24-10-15-40(6)25(17-21(45)28-20(9-14-41(28,40)7)42(8,53)16-11-26(46)38(3,4)52)39(24,5)13-12-27(37)56-36-34(32(50)30(48)23(19-44)55-36)57-35-33(51)31(49)29(47)22(18-43)54-35/h11,16,20-36,43-53H,9-10,12-15,17-19H2,1-8H3/b16-11+/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,39-,40+,41+,42-/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](/C=C/[C@@H](C(O)(C)C)O)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[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
NPO21891	Panax notoginseng	Species	Araliaceae	Eukaryota	Steamed Roots			PMID[26200131]

Biological Activity

Activity Type	# Activity
IC50	5
Others	1

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	10727804
NPT2	Others	Unspecified		IC50	>	10000	nM	22652254
NPT660	Cell Line	SW480	Homo sapiens	IC50	>	10000	nM	11728183
NPT2	Others	Unspecified		Activity	=	8.2	%	21530018
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	10000	nM	16168652
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	PubChem BioAssay data set

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 NPC472896 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	161
0.1-0.2	1103
0.2-0.3	3134
0.3-0.4	6484
0.4-0.5	9323
0.5-0.6	5230
0.6-0.7	3310
0.7-0.8	1599
0.8-0.85	319
0.85-0.9	146
0.9-0.95	73
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC472897
0.97	High Similarity	NPC231340
0.9608	High Similarity	NPC472717
0.96	High Similarity	NPC472900
0.96	High Similarity	NPC472898
0.96	High Similarity	NPC472899
0.9515	High Similarity	NPC472715
0.9423	High Similarity	NPC472716
0.9412	High Similarity	NPC235824
0.94	High Similarity	NPC155010
0.94	High Similarity	NPC286969
0.94	High Similarity	NPC473020
0.94	High Similarity	NPC114874
0.94	High Similarity	NPC472252
0.94	High Similarity	NPC16520
0.94	High Similarity	NPC131479
0.94	High Similarity	NPC211879
0.94	High Similarity	NPC8039
0.94	High Similarity	NPC473198
0.94	High Similarity	NPC157659
0.94	High Similarity	NPC31907
0.94	High Similarity	NPC120123
0.94	High Similarity	NPC245280
0.94	High Similarity	NPC189852
0.9327	High Similarity	NPC472987
0.9327	High Similarity	NPC473021
0.9307	High Similarity	NPC470885
0.9307	High Similarity	NPC165033
0.9307	High Similarity	NPC75608
0.9307	High Similarity	NPC221562
0.9307	High Similarity	NPC187400
0.9307	High Similarity	NPC273879
0.93	High Similarity	NPC159036
0.93	High Similarity	NPC288694
0.93	High Similarity	NPC136816
0.93	High Similarity	NPC312553
0.9216	High Similarity	NPC152584
0.9216	High Similarity	NPC208594
0.9216	High Similarity	NPC194842
0.9216	High Similarity	NPC127801
0.9216	High Similarity	NPC160816
0.9216	High Similarity	NPC208477
0.9216	High Similarity	NPC269627
0.9216	High Similarity	NPC69737
0.9208	High Similarity	NPC16573
0.92	High Similarity	NPC4831
0.92	High Similarity	NPC47566
0.92	High Similarity	NPC472023
0.92	High Similarity	NPC129372
0.92	High Similarity	NPC160734
0.92	High Similarity	NPC88000
0.92	High Similarity	NPC309425
0.9135	High Similarity	NPC472901
0.9126	High Similarity	NPC181467
0.9126	High Similarity	NPC33053
0.9126	High Similarity	NPC14946
0.9126	High Similarity	NPC473469
0.9126	High Similarity	NPC208650
0.9126	High Similarity	NPC63368
0.9126	High Similarity	NPC190395
0.9109	High Similarity	NPC272015
0.91	High Similarity	NPC7341
0.91	High Similarity	NPC473200
0.9048	High Similarity	NPC65155
0.9038	High Similarity	NPC472988
0.9038	High Similarity	NPC220427
0.9038	High Similarity	NPC6931
0.9038	High Similarity	NPC38217
0.9038	High Similarity	NPC159005
0.9038	High Similarity	NPC180183
0.9038	High Similarity	NPC246124
0.9038	High Similarity	NPC7213
0.9029	High Similarity	NPC309448
0.9029	High Similarity	NPC242748
0.902	High Similarity	NPC162354
0.902	High Similarity	NPC213190
0.901	High Similarity	NPC470434
0.9	High Similarity	NPC476895
0.9	High Similarity	NPC280825
0.9	High Similarity	NPC234287
0.8981	High Similarity	NPC146652
0.8972	High Similarity	NPC307642
0.8952	High Similarity	NPC125361
0.8952	High Similarity	NPC473318
0.8952	High Similarity	NPC43976
0.8952	High Similarity	NPC51925
0.8952	High Similarity	NPC250089
0.8952	High Similarity	NPC28844
0.8952	High Similarity	NPC296761
0.8952	High Similarity	NPC14630
0.8952	High Similarity	NPC157530
0.8952	High Similarity	NPC154085
0.8952	High Similarity	NPC195116
0.8952	High Similarity	NPC221110
0.8952	High Similarity	NPC180459
0.8952	High Similarity	NPC473328
0.8952	High Similarity	NPC285253
0.8952	High Similarity	NPC302057
0.8942	High Similarity	NPC234160
0.8932	High Similarity	NPC93352
0.8932	High Similarity	NPC312774
0.8932	High Similarity	NPC475365
0.8911	High Similarity	NPC282669
0.8911	High Similarity	NPC469942
0.8911	High Similarity	NPC64348
0.89	High Similarity	NPC476893
0.8879	High Similarity	NPC473567
0.8879	High Similarity	NPC216595
0.8879	High Similarity	NPC475354
0.8879	High Similarity	NPC475312
0.8868	High Similarity	NPC103627
0.8868	High Similarity	NPC141433
0.8868	High Similarity	NPC170974
0.8868	High Similarity	NPC191439
0.8857	High Similarity	NPC80210
0.8857	High Similarity	NPC38376
0.8846	High Similarity	NPC473923
0.8846	High Similarity	NPC474569
0.8846	High Similarity	NPC473476
0.8846	High Similarity	NPC473199
0.8824	High Similarity	NPC476896
0.8818	High Similarity	NPC472080
0.8812	High Similarity	NPC158088
0.88	High Similarity	NPC472989
0.88	High Similarity	NPC90583
0.8796	High Similarity	NPC476693
0.8785	High Similarity	NPC157474
0.8785	High Similarity	NPC197231
0.8785	High Similarity	NPC110494
0.8785	High Similarity	NPC65167
0.8785	High Similarity	NPC114188
0.875	High Similarity	NPC476360
0.875	High Similarity	NPC109792
0.875	High Similarity	NPC203354
0.875	High Similarity	NPC476361
0.875	High Similarity	NPC475521
0.875	High Similarity	NPC57065
0.875	High Similarity	NPC110656
0.875	High Similarity	NPC473127
0.875	High Similarity	NPC54521
0.8727	High Similarity	NPC20979
0.8727	High Similarity	NPC476690
0.8727	High Similarity	NPC100048
0.8725	High Similarity	NPC91497
0.8713	High Similarity	NPC473890
0.8713	High Similarity	NPC240372
0.8713	High Similarity	NPC243728
0.8704	High Similarity	NPC476305
0.8704	High Similarity	NPC477050
0.8704	High Similarity	NPC231797
0.8704	High Similarity	NPC19888
0.87	High Similarity	NPC476894
0.8679	High Similarity	NPC476538
0.8679	High Similarity	NPC476540
0.8679	High Similarity	NPC476541
0.8679	High Similarity	NPC476539
0.8667	High Similarity	NPC470767
0.8667	High Similarity	NPC470763
0.8667	High Similarity	NPC181845
0.8661	High Similarity	NPC135369
0.8654	High Similarity	NPC473124
0.8654	High Similarity	NPC473123
0.8654	High Similarity	NPC473129
0.8654	High Similarity	NPC99627
0.8649	High Similarity	NPC10366
0.8641	High Similarity	NPC267510
0.8641	High Similarity	NPC117714
0.8641	High Similarity	NPC21568
0.8641	High Similarity	NPC263756
0.8641	High Similarity	NPC285231
0.8624	High Similarity	NPC51154
0.8624	High Similarity	NPC473128
0.8624	High Similarity	NPC49413
0.8624	High Similarity	NPC44298
0.8624	High Similarity	NPC40133
0.8624	High Similarity	NPC290608
0.8614	High Similarity	NPC207617
0.8611	High Similarity	NPC13190
0.8611	High Similarity	NPC208189
0.8611	High Similarity	NPC65034
0.8598	High Similarity	NPC42482
0.8598	High Similarity	NPC476835
0.8598	High Similarity	NPC477026
0.8598	High Similarity	NPC477027
0.8598	High Similarity	NPC70204
0.8598	High Similarity	NPC306131
0.8598	High Similarity	NPC475670
0.8598	High Similarity	NPC40440
0.8586	High Similarity	NPC48463
0.8585	High Similarity	NPC226642
0.8585	High Similarity	NPC283829
0.8585	High Similarity	NPC281939
0.8585	High Similarity	NPC470432
0.8585	High Similarity	NPC161676
0.8585	High Similarity	NPC230507
0.8585	High Similarity	NPC257964
0.8585	High Similarity	NPC14704
0.8585	High Similarity	NPC94272
0.8585	High Similarity	NPC113044
0.8585	High Similarity	NPC305423

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC472896 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	1510
0.2-0.3	3920
0.3-0.4	2309
0.4-0.5	772
0.5-0.6	288
0.6-0.7	147
0.7-0.8	25
0.8-0.85	10
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8584	High Similarity	NPD8033	Approved
0.8496	Intermediate Similarity	NPD8377	Approved
0.8496	Intermediate Similarity	NPD8294	Approved
0.8421	Intermediate Similarity	NPD8378	Approved
0.8421	Intermediate Similarity	NPD8296	Approved
0.8421	Intermediate Similarity	NPD8335	Approved
0.8421	Intermediate Similarity	NPD8380	Approved
0.8421	Intermediate Similarity	NPD8379	Approved
0.8158	Intermediate Similarity	NPD7328	Approved
0.8158	Intermediate Similarity	NPD7327	Approved
0.8087	Intermediate Similarity	NPD7516	Approved
0.7949	Intermediate Similarity	NPD7503	Approved
0.7807	Intermediate Similarity	NPD8133	Approved
0.7788	Intermediate Similarity	NPD8171	Discontinued
0.7686	Intermediate Similarity	NPD7507	Approved
0.75	Intermediate Similarity	NPD7319	Approved
0.7434	Intermediate Similarity	NPD6412	Phase 2
0.7311	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7308	Intermediate Similarity	NPD7524	Approved
0.7304	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.73	Intermediate Similarity	NPD7525	Registered
0.7236	Intermediate Similarity	NPD8328	Phase 3
0.7217	Intermediate Similarity	NPD6686	Approved
0.7213	Intermediate Similarity	NPD8513	Phase 3
0.7213	Intermediate Similarity	NPD8517	Approved
0.7213	Intermediate Similarity	NPD8516	Approved
0.7213	Intermediate Similarity	NPD8515	Approved
0.7184	Intermediate Similarity	NPD7338	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD7736	Approved
0.7105	Intermediate Similarity	NPD8170	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD6695	Phase 3
0.7054	Intermediate Similarity	NPD7639	Approved
0.7054	Intermediate Similarity	NPD8449	Approved
0.7054	Intermediate Similarity	NPD7640	Approved
0.7016	Intermediate Similarity	NPD6370	Approved
0.7	Intermediate Similarity	NPD8450	Suspended
0.6981	Remote Similarity	NPD7750	Discontinued
0.6964	Remote Similarity	NPD7638	Approved
0.6891	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD7115	Discovery
0.6863	Remote Similarity	NPD7645	Phase 2
0.6855	Remote Similarity	NPD6054	Approved
0.6822	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6797	Remote Similarity	NPD8293	Discontinued
0.6796	Remote Similarity	NPD6930	Phase 2
0.6796	Remote Similarity	NPD7514	Phase 3
0.6796	Remote Similarity	NPD6928	Phase 2
0.6796	Remote Similarity	NPD6931	Approved
0.6763	Remote Similarity	NPD7625	Phase 1
0.672	Remote Similarity	NPD6059	Approved
0.6699	Remote Similarity	NPD6929	Approved
0.6694	Remote Similarity	NPD8297	Approved
0.6694	Remote Similarity	NPD6882	Approved
0.6667	Remote Similarity	NPD6016	Approved
0.6667	Remote Similarity	NPD6015	Approved
0.6641	Remote Similarity	NPD7492	Approved
0.6635	Remote Similarity	NPD7332	Phase 2
0.6634	Remote Similarity	NPD7339	Approved
0.6634	Remote Similarity	NPD6942	Approved
0.6614	Remote Similarity	NPD5988	Approved
0.6613	Remote Similarity	NPD6009	Approved
0.6602	Remote Similarity	NPD7145	Approved
0.6589	Remote Similarity	NPD6616	Approved
0.6587	Remote Similarity	NPD6319	Approved
0.6577	Remote Similarity	NPD7087	Discontinued
0.6577	Remote Similarity	NPD7637	Suspended
0.6571	Remote Similarity	NPD6902	Approved
0.6569	Remote Similarity	NPD6933	Approved
0.6552	Remote Similarity	NPD5344	Discontinued
0.6538	Remote Similarity	NPD7078	Approved
0.6522	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD4225	Approved
0.6505	Remote Similarity	NPD6932	Approved
0.6505	Remote Similarity	NPD5776	Phase 2
0.6505	Remote Similarity	NPD6925	Approved
0.6504	Remote Similarity	NPD4632	Approved
0.6496	Remote Similarity	NPD7632	Discontinued
0.6481	Remote Similarity	NPD6893	Approved
0.6465	Remote Similarity	NPD4267	Clinical (unspecified phase)
0.6434	Remote Similarity	NPD6067	Discontinued
0.6429	Remote Similarity	NPD8035	Phase 2
0.6429	Remote Similarity	NPD8034	Phase 2
0.6412	Remote Similarity	NPD8074	Phase 3
0.6408	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6373	Remote Similarity	NPD1811	Approved
0.6373	Remote Similarity	NPD6926	Approved
0.6373	Remote Similarity	NPD1810	Approved
0.6373	Remote Similarity	NPD6924	Approved
0.6372	Remote Similarity	NPD6399	Phase 3
0.6364	Remote Similarity	NPD6881	Approved
0.6364	Remote Similarity	NPD6899	Approved
0.6364	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6356	Remote Similarity	NPD5211	Phase 2
0.6341	Remote Similarity	NPD6649	Approved
0.6341	Remote Similarity	NPD8130	Phase 1
0.6341	Remote Similarity	NPD6650	Approved
0.6333	Remote Similarity	NPD7128	Approved
0.6333	Remote Similarity	NPD6675	Approved
0.6333	Remote Similarity	NPD5739	Approved
0.6333	Remote Similarity	NPD6402	Approved
0.6316	Remote Similarity	NPD7748	Approved
0.6311	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6311	Remote Similarity	NPD6372	Approved
0.6311	Remote Similarity	NPD6373	Approved
0.6293	Remote Similarity	NPD7902	Approved
0.6286	Remote Similarity	NPD7322	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD5697	Approved
0.6271	Remote Similarity	NPD4159	Approved
0.6262	Remote Similarity	NPD6898	Phase 1
0.626	Remote Similarity	NPD7102	Approved
0.626	Remote Similarity	NPD7290	Approved
0.626	Remote Similarity	NPD6883	Approved
0.626	Remote Similarity	NPD4634	Approved
0.625	Remote Similarity	NPD5141	Approved
0.6241	Remote Similarity	NPD6033	Approved
0.6239	Remote Similarity	NPD4786	Approved
0.623	Remote Similarity	NPD7320	Approved
0.6226	Remote Similarity	NPD6683	Phase 2
0.6214	Remote Similarity	NPD4784	Approved
0.6214	Remote Similarity	NPD4785	Approved
0.621	Remote Similarity	NPD6847	Approved
0.621	Remote Similarity	NPD6617	Approved
0.621	Remote Similarity	NPD6869	Approved
0.6202	Remote Similarity	NPD7741	Discontinued
0.6195	Remote Similarity	NPD3168	Discontinued
0.6186	Remote Similarity	NPD5285	Approved
0.6186	Remote Similarity	NPD5286	Approved
0.6186	Remote Similarity	NPD6648	Approved
0.6186	Remote Similarity	NPD4696	Approved
0.6183	Remote Similarity	NPD7604	Phase 2
0.6182	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6179	Remote Similarity	NPD6013	Approved
0.6179	Remote Similarity	NPD6012	Approved
0.6179	Remote Similarity	NPD6014	Approved
0.6176	Remote Similarity	NPD7150	Approved
0.6176	Remote Similarity	NPD7152	Approved
0.6176	Remote Similarity	NPD7151	Approved
0.6168	Remote Similarity	NPD7509	Discontinued
0.6154	Remote Similarity	NPD5983	Phase 2
0.6154	Remote Similarity	NPD8264	Approved
0.6154	Remote Similarity	NPD4755	Approved
0.6148	Remote Similarity	NPD5701	Approved
0.614	Remote Similarity	NPD7515	Phase 2
0.614	Remote Similarity	NPD6079	Approved
0.6129	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6121	Remote Similarity	NPD7991	Discontinued
0.6106	Remote Similarity	NPD6051	Approved
0.6106	Remote Similarity	NPD5328	Approved
0.6098	Remote Similarity	NPD6011	Approved
0.609	Remote Similarity	NPD6336	Discontinued
0.6087	Remote Similarity	NPD4202	Approved
0.6083	Remote Similarity	NPD5225	Approved
0.6083	Remote Similarity	NPD4633	Approved
0.6083	Remote Similarity	NPD5224	Approved
0.6083	Remote Similarity	NPD5226	Approved
0.6078	Remote Similarity	NPD2686	Approved
0.6078	Remote Similarity	NPD2687	Approved
0.6078	Remote Similarity	NPD7144	Approved
0.6078	Remote Similarity	NPD2254	Approved
0.6078	Remote Similarity	NPD7143	Approved
0.6066	Remote Similarity	NPD6640	Phase 3
0.6066	Remote Similarity	NPD6008	Approved
0.6055	Remote Similarity	NPD3667	Approved
0.6053	Remote Similarity	NPD8522	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD7838	Discovery
0.605	Remote Similarity	NPD4700	Approved
0.6034	Remote Similarity	NPD7900	Approved
0.6034	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6033	Remote Similarity	NPD5175	Approved
0.6033	Remote Similarity	NPD5174	Approved
0.6019	Remote Similarity	NPD4243	Approved
0.6019	Remote Similarity	NPD4748	Discontinued
0.6017	Remote Similarity	NPD6083	Phase 2
0.6017	Remote Similarity	NPD6084	Phase 2
0.6016	Remote Similarity	NPD6940	Discontinued
0.6015	Remote Similarity	NPD8342	Approved
0.6015	Remote Similarity	NPD8341	Approved
0.6015	Remote Similarity	NPD8340	Approved
0.6015	Remote Similarity	NPD8299	Approved
0.6	Remote Similarity	NPD3669	Approved
0.6	Remote Similarity	NPD5223	Approved
0.6	Remote Similarity	NPD7983	Approved
0.6	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.5985	Remote Similarity	NPD5125	Phase 3
0.5985	Remote Similarity	NPD5126	Approved
0.5982	Remote Similarity	NPD3618	Phase 1
0.598	Remote Similarity	NPD6922	Approved
0.598	Remote Similarity	NPD6923	Approved
0.5968	Remote Similarity	NPD4730	Approved
0.5968	Remote Similarity	NPD4729	Approved
0.5968	Remote Similarity	NPD8174	Phase 2
0.5952	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD4767	Approved
0.5935	Remote Similarity	NPD4768	Approved
0.5932	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.5932	Remote Similarity	NPD5222	Approved
0.5932	Remote Similarity	NPD5221	Approved
0.5929	Remote Similarity	NPD4250	Approved
0.5929	Remote Similarity	NPD4251	Approved

Structure

NPC472896 OpenBabel07101719162D 57 62 0 0 1 0 0 0 0 0999 V2000 2.7132 2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 2.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0639 -2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8593 -3.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -3.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 -3.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 0.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 -2.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 5.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 4.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.2882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8523 -1.4762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5228 4.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2614 4.4286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5568 1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7046 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4694 -3.5694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2614 1.4762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3751 4.4286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1137 4.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3751 3.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9660 4.4286 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5228 2.9524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9660 3.4444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6705 3.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1137 2.9524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4091 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1279 -2.8380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 0.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8523 0.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2401 -2.2242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3751 6.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 5.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -2.4603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7735 -4.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2273 4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 5.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2273 2.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 4.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5228 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8238 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -2.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6705 4.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 3.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 2.9524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 6 40 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 16 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 39 1 0 0 0 0 14 41 1 0 0 0 0 15 40 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 28 1 0 0 0 0 20 42 1 1 0 0 0 21 28 1 0 0 0 0 21 45 1 1 0 0 0 22 18 1 6 0 0 0 22 29 1 0 0 0 0 22 54 1 0 0 0 0 23 19 1 6 0 0 0 23 30 1 0 0 0 0 23 55 1 0 0 0 0 24 37 1 0 0 0 0 24 39 1 1 0 0 0 25 39 1 1 0 0 0 25 40 1 0 0 0 0 26 38 1 0 0 0 0 26 46 1 6 0 0 0 27 37 1 0 0 0 0 27 56 1 1 0 0 0 28 41 1 6 0 0 0 29 31 1 0 0 0 0 29 47 1 1 0 0 0 30 32 1 0 0 0 0 30 48 1 1 0 0 0 31 33 1 0 0 0 0 31 49 1 6 0 0 0 32 34 1 0 0 0 0 32 50 1 6 0 0 0 33 35 1 0 0 0 0 33 51 1 1 0 0 0 34 36 1 0 0 0 0 34 57 1 1 0 0 0 35 54 1 0 0 0 0 35 57 1 6 0 0 0 36 55 1 0 0 0 0 36 56 1 6 0 0 0 38 52 1 0 0 0 0 39 5 1 1 0 0 0 40 41 1 6 0 0 0 41 7 1 6 0 0 0 42 8 1 6 0 0 0 42 53 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3593732
ZINC

Physicochemical Properties

Molecular Weight:	816.49
ALogP:	-2.9354
MLogP:	4.43
XLogP:	3.1
# Rotatable Bonds:	29
Polar Surface Area:	259.45
# H-Bond Aceptor:	15
# H-Bond Donor:	11
# Rings:	6
# Heavy Atoms:	57

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