NPASS Natural Product

Natural Product: NPC473146

Natural Product ID:	NPC473146
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H30O9
Standard InCHIKey:	PLFYFMOQVGDRSO-VMENSKOKSA-N
Standard InCHI:	InChI=1S/C21H30O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h9-11,13-19,21-26H,1,4-6H2,2-3H3/t9-,10-,11+,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@H](C2)C(=C)C[C@H]([C@@H]2[C@@H]3OC(=O)[C@H]2C)O)[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
NPO32813	ixeris dentata	Species	Asteraceae	Eukaryota	Roots			PMID[26341134]

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	108.1	%	15711537
NPT2	Others	Unspecified	Activity	=	19.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	Activity	=	17.2	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified	Activity	=	108.1	%	22686608

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 NPC473146 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	132
0.1-0.2	792
0.2-0.3	3173
0.3-0.4	7254
0.4-0.5	9406
0.5-0.6	5490
0.6-0.7	4019
0.7-0.8	597
0.8-0.85	19
0.85-0.9	7
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8958	High Similarity	NPC261372
0.8958	High Similarity	NPC58267
0.8958	High Similarity	NPC263674
0.8854	High Similarity	NPC474297
0.8763	High Similarity	NPC304445
0.8763	High Similarity	NPC236580
0.85	High Similarity	NPC67296
0.8485	Intermediate Similarity	NPC472015
0.8485	Intermediate Similarity	NPC49833
0.8485	Intermediate Similarity	NPC249171
0.8333	Intermediate Similarity	NPC473148
0.8235	Intermediate Similarity	NPC80144
0.8235	Intermediate Similarity	NPC310804
0.8235	Intermediate Similarity	NPC261117
0.8155	Intermediate Similarity	NPC475928
0.8119	Intermediate Similarity	NPC37866
0.81	Intermediate Similarity	NPC54731
0.8061	Intermediate Similarity	NPC472197
0.8058	Intermediate Similarity	NPC250545
0.8058	Intermediate Similarity	NPC106668
0.8037	Intermediate Similarity	NPC127153
0.802	Intermediate Similarity	NPC476613
0.802	Intermediate Similarity	NPC476612
0.8	Intermediate Similarity	NPC170432
0.8	Intermediate Similarity	NPC167893
0.8	Intermediate Similarity	NPC127235
0.7981	Intermediate Similarity	NPC27687
0.7961	Intermediate Similarity	NPC298255
0.7961	Intermediate Similarity	NPC28304
0.7961	Intermediate Similarity	NPC287539
0.7961	Intermediate Similarity	NPC3488
0.7925	Intermediate Similarity	NPC148270
0.7925	Intermediate Similarity	NPC80338
0.7925	Intermediate Similarity	NPC197813
0.7925	Intermediate Similarity	NPC293512
0.7921	Intermediate Similarity	NPC241911
0.7921	Intermediate Similarity	NPC306041
0.7905	Intermediate Similarity	NPC86095
0.79	Intermediate Similarity	NPC63897
0.7885	Intermediate Similarity	NPC474730
0.7885	Intermediate Similarity	NPC35185
0.7885	Intermediate Similarity	NPC4899
0.7885	Intermediate Similarity	NPC86077
0.7885	Intermediate Similarity	NPC177013
0.7879	Intermediate Similarity	NPC133698
0.7879	Intermediate Similarity	NPC131209
0.7864	Intermediate Similarity	NPC306344
0.7864	Intermediate Similarity	NPC22149
0.7864	Intermediate Similarity	NPC255677
0.7864	Intermediate Similarity	NPC244878
0.7838	Intermediate Similarity	NPC277583
0.781	Intermediate Similarity	NPC37240
0.7789	Intermediate Similarity	NPC111409
0.7788	Intermediate Similarity	NPC20673
0.7788	Intermediate Similarity	NPC476611
0.7778	Intermediate Similarity	NPC118225
0.7767	Intermediate Similarity	NPC151093
0.7755	Intermediate Similarity	NPC470009
0.7745	Intermediate Similarity	NPC161293
0.7736	Intermediate Similarity	NPC474917
0.7723	Intermediate Similarity	NPC472198
0.7723	Intermediate Similarity	NPC477131
0.7723	Intermediate Similarity	NPC198853
0.7714	Intermediate Similarity	NPC222062
0.7714	Intermediate Similarity	NPC471599
0.7706	Intermediate Similarity	NPC193741
0.7706	Intermediate Similarity	NPC114961
0.7706	Intermediate Similarity	NPC27551
0.77	Intermediate Similarity	NPC472199
0.77	Intermediate Similarity	NPC235051
0.7685	Intermediate Similarity	NPC110701
0.7685	Intermediate Similarity	NPC475960
0.7685	Intermediate Similarity	NPC295389
0.7679	Intermediate Similarity	NPC189126
0.767	Intermediate Similarity	NPC472290
0.7664	Intermediate Similarity	NPC223450
0.7664	Intermediate Similarity	NPC243998
0.7653	Intermediate Similarity	NPC475773
0.7647	Intermediate Similarity	NPC6765
0.7647	Intermediate Similarity	NPC93869
0.7642	Intermediate Similarity	NPC234304
0.7642	Intermediate Similarity	NPC267869
0.7642	Intermediate Similarity	NPC197541
0.7642	Intermediate Similarity	NPC284929
0.7642	Intermediate Similarity	NPC118761
0.7624	Intermediate Similarity	NPC475788
0.7624	Intermediate Similarity	NPC320089
0.7619	Intermediate Similarity	NPC4637
0.7619	Intermediate Similarity	NPC98859
0.7619	Intermediate Similarity	NPC219038
0.7604	Intermediate Similarity	NPC128246
0.757	Intermediate Similarity	NPC264584
0.757	Intermediate Similarity	NPC223741
0.757	Intermediate Similarity	NPC121566
0.757	Intermediate Similarity	NPC100955
0.7568	Intermediate Similarity	NPC475924
0.7568	Intermediate Similarity	NPC233003
0.7568	Intermediate Similarity	NPC475851
0.7549	Intermediate Similarity	NPC323008
0.7549	Intermediate Similarity	NPC274588
0.7549	Intermediate Similarity	NPC262133
0.7549	Intermediate Similarity	NPC470013
0.7549	Intermediate Similarity	NPC470010
0.7547	Intermediate Similarity	NPC94919
0.7547	Intermediate Similarity	NPC13171
0.7547	Intermediate Similarity	NPC195510
0.7545	Intermediate Similarity	NPC475463
0.7545	Intermediate Similarity	NPC129340
0.7545	Intermediate Similarity	NPC101450
0.7526	Intermediate Similarity	NPC165287
0.7525	Intermediate Similarity	NPC9447
0.7523	Intermediate Similarity	NPC195708
0.7523	Intermediate Similarity	NPC224414
0.75	Intermediate Similarity	NPC200944
0.75	Intermediate Similarity	NPC95243
0.75	Intermediate Similarity	NPC63023
0.75	Intermediate Similarity	NPC293658
0.75	Intermediate Similarity	NPC251309
0.75	Intermediate Similarity	NPC73455
0.75	Intermediate Similarity	NPC474410
0.75	Intermediate Similarity	NPC210178
0.75	Intermediate Similarity	NPC162033
0.7478	Intermediate Similarity	NPC477071
0.7477	Intermediate Similarity	NPC250481
0.7477	Intermediate Similarity	NPC285410
0.7477	Intermediate Similarity	NPC263827
0.7476	Intermediate Similarity	NPC472873
0.7476	Intermediate Similarity	NPC304886
0.7476	Intermediate Similarity	NPC108141
0.7455	Intermediate Similarity	NPC477070
0.7455	Intermediate Similarity	NPC477069
0.7455	Intermediate Similarity	NPC218853
0.7455	Intermediate Similarity	NPC265655
0.7453	Intermediate Similarity	NPC473332
0.7451	Intermediate Similarity	NPC61201
0.7449	Intermediate Similarity	NPC477746
0.7449	Intermediate Similarity	NPC477747
0.7434	Intermediate Similarity	NPC472274
0.7434	Intermediate Similarity	NPC473882
0.7431	Intermediate Similarity	NPC26617
0.7429	Intermediate Similarity	NPC187268
0.7429	Intermediate Similarity	NPC70733
0.7429	Intermediate Similarity	NPC56071
0.7429	Intermediate Similarity	NPC241657
0.7426	Intermediate Similarity	NPC474323
0.7426	Intermediate Similarity	NPC478004
0.7426	Intermediate Similarity	NPC478003
0.7426	Intermediate Similarity	NPC158388
0.7426	Intermediate Similarity	NPC206614
0.7407	Intermediate Similarity	NPC203659
0.7404	Intermediate Similarity	NPC170527
0.74	Intermediate Similarity	NPC207114
0.74	Intermediate Similarity	NPC217983
0.74	Intermediate Similarity	NPC91248
0.74	Intermediate Similarity	NPC137368
0.7396	Intermediate Similarity	NPC21693
0.7396	Intermediate Similarity	NPC236649
0.7396	Intermediate Similarity	NPC126248
0.7387	Intermediate Similarity	NPC106760
0.7387	Intermediate Similarity	NPC154856
0.7387	Intermediate Similarity	NPC470065
0.7387	Intermediate Similarity	NPC250956
0.7387	Intermediate Similarity	NPC52241
0.7387	Intermediate Similarity	NPC475317
0.7383	Intermediate Similarity	NPC225353
0.7383	Intermediate Similarity	NPC304163
0.7379	Intermediate Similarity	NPC71589
0.7373	Intermediate Similarity	NPC256983
0.7368	Intermediate Similarity	NPC31797
0.7364	Intermediate Similarity	NPC392
0.7364	Intermediate Similarity	NPC219900
0.7364	Intermediate Similarity	NPC177524
0.7358	Intermediate Similarity	NPC130792
0.7358	Intermediate Similarity	NPC70865
0.7353	Intermediate Similarity	NPC475925
0.7353	Intermediate Similarity	NPC184463
0.7353	Intermediate Similarity	NPC208886
0.7353	Intermediate Similarity	NPC12172
0.735	Intermediate Similarity	NPC470829
0.735	Intermediate Similarity	NPC473228
0.7339	Intermediate Similarity	NPC153095
0.7339	Intermediate Similarity	NPC85670
0.7333	Intermediate Similarity	NPC161493
0.7333	Intermediate Similarity	NPC471150
0.7333	Intermediate Similarity	NPC474313
0.7333	Intermediate Similarity	NPC278506
0.7328	Intermediate Similarity	NPC161738
0.7327	Intermediate Similarity	NPC473564
0.7327	Intermediate Similarity	NPC50464
0.7327	Intermediate Similarity	NPC215556
0.7321	Intermediate Similarity	NPC477073
0.7321	Intermediate Similarity	NPC272242
0.7321	Intermediate Similarity	NPC191763
0.7321	Intermediate Similarity	NPC292196
0.7315	Intermediate Similarity	NPC110989
0.7308	Intermediate Similarity	NPC241407
0.7308	Intermediate Similarity	NPC291709
0.7308	Intermediate Similarity	NPC52044
0.7308	Intermediate Similarity	NPC67584
0.7308	Intermediate Similarity	NPC36954

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC473146 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	1425
0.2-0.3	3953
0.3-0.4	2446
0.4-0.5	704
0.5-0.6	376
0.6-0.7	112
0.7-0.8	9
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7431	Intermediate Similarity	NPD7899	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD6686	Approved
0.7255	Intermediate Similarity	NPD6698	Approved
0.7255	Intermediate Similarity	NPD46	Approved
0.7212	Intermediate Similarity	NPD5282	Discontinued
0.7168	Intermediate Similarity	NPD8413	Clinical (unspecified phase)
0.7157	Intermediate Similarity	NPD1695	Approved
0.7117	Intermediate Similarity	NPD6412	Phase 2
0.703	Intermediate Similarity	NPD4249	Approved
0.6991	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD4251	Approved
0.6961	Remote Similarity	NPD4250	Approved
0.693	Remote Similarity	NPD6371	Approved
0.6917	Remote Similarity	NPD8515	Approved
0.6917	Remote Similarity	NPD8517	Approved
0.6917	Remote Similarity	NPD8516	Approved
0.6917	Remote Similarity	NPD8513	Phase 3
0.69	Remote Similarity	NPD7154	Phase 3
0.6864	Remote Similarity	NPD8137	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7983	Approved
0.6829	Remote Similarity	NPD7507	Approved
0.6822	Remote Similarity	NPD1698	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD8133	Approved
0.6733	Remote Similarity	NPD5362	Discontinued
0.6723	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7641	Discontinued
0.6667	Remote Similarity	NPD6053	Discontinued
0.6667	Remote Similarity	NPD7319	Approved
0.6639	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.6636	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6585	Remote Similarity	NPD8080	Discontinued
0.6532	Remote Similarity	NPD8328	Phase 3
0.6529	Remote Similarity	NPD7327	Approved
0.6529	Remote Similarity	NPD7328	Approved
0.6508	Remote Similarity	NPD8293	Discontinued
0.6504	Remote Similarity	NPD7503	Approved
0.6504	Remote Similarity	NPD8033	Approved
0.6481	Remote Similarity	NPD6399	Phase 3
0.6475	Remote Similarity	NPD7516	Approved
0.6471	Remote Similarity	NPD6435	Approved
0.6457	Remote Similarity	NPD7736	Approved
0.6455	Remote Similarity	NPD7839	Suspended
0.6452	Remote Similarity	NPD6370	Approved
0.6449	Remote Similarity	NPD7838	Discovery
0.6423	Remote Similarity	NPD8294	Approved
0.6423	Remote Similarity	NPD8377	Approved
0.6378	Remote Similarity	NPD8074	Phase 3
0.6373	Remote Similarity	NPD5369	Approved
0.6371	Remote Similarity	NPD8296	Approved
0.6371	Remote Similarity	NPD8335	Approved
0.6371	Remote Similarity	NPD8379	Approved
0.6371	Remote Similarity	NPD8378	Approved
0.6371	Remote Similarity	NPD8380	Approved
0.6355	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD6101	Approved
0.6349	Remote Similarity	NPD8299	Approved
0.6349	Remote Similarity	NPD8340	Approved
0.6349	Remote Similarity	NPD8342	Approved
0.6349	Remote Similarity	NPD7492	Approved
0.6349	Remote Similarity	NPD8341	Approved
0.6348	Remote Similarity	NPD4056	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD4057	Clinical (unspecified phase)
0.633	Remote Similarity	NPD5778	Approved
0.633	Remote Similarity	NPD5779	Approved
0.6299	Remote Similarity	NPD8451	Approved
0.6299	Remote Similarity	NPD6616	Approved
0.629	Remote Similarity	NPD6054	Approved
0.629	Remote Similarity	NPD6059	Approved
0.6286	Remote Similarity	NPD6082	Clinical (unspecified phase)
0.6286	Remote Similarity	NPD1733	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6275	Remote Similarity	NPD5368	Approved
0.625	Remote Similarity	NPD8448	Approved
0.625	Remote Similarity	NPD7078	Approved
0.624	Remote Similarity	NPD6016	Approved
0.624	Remote Similarity	NPD8444	Approved
0.624	Remote Similarity	NPD6015	Approved
0.6239	Remote Similarity	NPD6411	Approved
0.6207	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6202	Remote Similarity	NPD8336	Approved
0.6202	Remote Similarity	NPD8337	Approved
0.6195	Remote Similarity	NPD4225	Approved
0.619	Remote Similarity	NPD5988	Approved
0.6179	Remote Similarity	NPD6009	Approved
0.616	Remote Similarity	NPD6319	Approved
0.6154	Remote Similarity	NPD6008	Approved
0.6154	Remote Similarity	NPD4270	Approved
0.6154	Remote Similarity	NPD4269	Approved
0.6142	Remote Similarity	NPD7122	Discontinued
0.6142	Remote Similarity	NPD7830	Approved
0.6142	Remote Similarity	NPD6067	Discontinued
0.6142	Remote Similarity	NPD7642	Approved
0.6142	Remote Similarity	NPD7829	Approved
0.6117	Remote Similarity	NPD4820	Approved
0.6117	Remote Similarity	NPD4819	Approved
0.6117	Remote Similarity	NPD4822	Approved
0.6117	Remote Similarity	NPD4821	Approved
0.6116	Remote Similarity	NPD6882	Approved
0.6111	Remote Similarity	NPD8268	Approved
0.6111	Remote Similarity	NPD8269	Approved
0.6111	Remote Similarity	NPD8266	Approved
0.6111	Remote Similarity	NPD8267	Approved
0.6107	Remote Similarity	NPD8392	Approved
0.6107	Remote Similarity	NPD8390	Approved
0.6107	Remote Similarity	NPD8391	Approved
0.6095	Remote Similarity	NPD5331	Approved
0.6095	Remote Similarity	NPD3669	Approved
0.6095	Remote Similarity	NPD5332	Approved
0.6095	Remote Similarity	NPD3670	Clinical (unspecified phase)
0.6091	Remote Similarity	NPD7637	Suspended
0.6078	Remote Similarity	NPD4271	Approved
0.6078	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6078	Remote Similarity	NPD4268	Approved
0.6075	Remote Similarity	NPD5786	Approved
0.6066	Remote Similarity	NPD4632	Approved
0.6058	Remote Similarity	NPD4790	Discontinued
0.6019	Remote Similarity	NPD7524	Approved
0.6015	Remote Similarity	NPD8338	Approved
0.6	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6	Remote Similarity	NPD6372	Approved
0.6	Remote Similarity	NPD6373	Approved
0.5984	Remote Similarity	NPD8297	Approved
0.5981	Remote Similarity	NPD5363	Approved
0.5965	Remote Similarity	NPD6083	Phase 2
0.5965	Remote Similarity	NPD6084	Phase 2
0.5962	Remote Similarity	NPD4252	Approved
0.5956	Remote Similarity	NPD7966	Clinical (unspecified phase)
0.595	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.5948	Remote Similarity	NPD5344	Discontinued
0.5946	Remote Similarity	NPD8034	Phase 2
0.5946	Remote Similarity	NPD8035	Phase 2
0.5943	Remote Similarity	NPD6110	Phase 1
0.5929	Remote Similarity	NPD5695	Phase 3
0.5923	Remote Similarity	NPD8273	Phase 1
0.5922	Remote Similarity	NPD4238	Approved
0.5922	Remote Similarity	NPD4802	Phase 2
0.592	Remote Similarity	NPD7115	Discovery
0.5917	Remote Similarity	NPD7320	Approved
0.5913	Remote Similarity	NPD5696	Approved
0.5913	Remote Similarity	NPD7638	Approved
0.5905	Remote Similarity	NPD1780	Approved
0.5905	Remote Similarity	NPD1779	Approved
0.5902	Remote Similarity	NPD6650	Approved
0.5902	Remote Similarity	NPD6649	Approved
0.5897	Remote Similarity	NPD8082	Approved
0.5897	Remote Similarity	NPD8138	Approved
0.5897	Remote Similarity	NPD8139	Approved
0.5897	Remote Similarity	NPD8086	Approved
0.5897	Remote Similarity	NPD8083	Approved
0.5897	Remote Similarity	NPD8084	Approved
0.5897	Remote Similarity	NPD8085	Approved
0.5888	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD4786	Approved
0.5882	Remote Similarity	NPD7128	Approved
0.5882	Remote Similarity	NPD6675	Approved
0.5882	Remote Similarity	NPD5739	Approved
0.5882	Remote Similarity	NPD6402	Approved
0.5865	Remote Similarity	NPD5956	Approved
0.5862	Remote Similarity	NPD7640	Approved
0.5862	Remote Similarity	NPD7639	Approved
0.5856	Remote Similarity	NPD5785	Approved
0.5849	Remote Similarity	NPD3667	Approved
0.5847	Remote Similarity	NPD8275	Approved
0.5847	Remote Similarity	NPD8276	Approved
0.5833	Remote Similarity	NPD5701	Approved
0.5833	Remote Similarity	NPD5697	Approved
0.5833	Remote Similarity	NPD6033	Approved
0.582	Remote Similarity	NPD6421	Discontinued
0.5798	Remote Similarity	NPD8081	Approved
0.5794	Remote Similarity	NPD6695	Phase 3
0.5785	Remote Similarity	NPD6881	Approved
0.5785	Remote Similarity	NPD6899	Approved
0.5785	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD6845	Suspended
0.5752	Remote Similarity	NPD8171	Discontinued
0.575	Remote Similarity	NPD8393	Approved
0.5741	Remote Similarity	NPD6400	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD6013	Approved
0.5738	Remote Similarity	NPD6014	Approved
0.5738	Remote Similarity	NPD6012	Approved
0.5736	Remote Similarity	NPD5983	Phase 2
0.5714	Remote Similarity	NPD897	Approved
0.5714	Remote Similarity	NPD896	Approved
0.5714	Remote Similarity	NPD898	Approved
0.5714	Remote Similarity	NPD3168	Discontinued
0.5704	Remote Similarity	NPD7260	Phase 2
0.5702	Remote Similarity	NPD6685	Approved
0.5702	Remote Similarity	NPD5954	Clinical (unspecified phase)
0.57	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD7102	Approved
0.5691	Remote Similarity	NPD6883	Approved
0.5691	Remote Similarity	NPD7290	Approved
0.569	Remote Similarity	NPD7902	Approved
0.5688	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD5737	Approved
0.5676	Remote Similarity	NPD6672	Approved
0.5676	Remote Similarity	NPD6903	Approved
0.5664	Remote Similarity	NPD5284	Approved
0.5664	Remote Similarity	NPD5281	Approved
0.5662	Remote Similarity	NPD8449	Approved

Structure

NPC473146 OpenBabel07101719512D 30 33 0 0 1 0 0 0 0 0999 V2000 3.4159 3.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7020 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 2.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 2.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 0.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7885 0.7791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7058 1.6472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8626 2.2773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6053 0.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 0.5129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1928 0.7738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9224 1.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8435 1.5128 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0299 1.9998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8884 1.4869 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1793 0.6100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5805 -0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 0.4870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7468 -0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 2.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 2.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 2.9997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7618 1.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2497 -0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -0.0259 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 5.5860 -0.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 9 3 1 6 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 5 1 1 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 1 0 0 0 12 28 1 0 0 0 0 13 6 1 6 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 8 1 1 0 0 0 14 19 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 19 30 1 0 0 0 0 20 27 2 0 0 0 0 20 30 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3622756
ZINC

Physicochemical Properties

Molecular Weight:	426.19
ALogP:	-1.8352
MLogP:	2.78
XLogP:	-1.217
# Rotatable Bonds:	10
Polar Surface Area:	145.91
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	30

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