NPASS Compound

Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC50823

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
EC50	1
IC50	2
Others	1

Activity Type	# Activity
Cell Line	2
NON-MOLECULAR	1
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT804	Cell Line	HT-22	Mus musculus	EC50	=	10940.0	nM	PMID[542455]
NPT804	Cell Line	HT-22	Mus musculus	Inhibition	=	50.0	%	PMID[542455]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	90760.0	nM	PMID[542455]
NPT1	Others	Radical scavenging activity		IC50	=	98060.0	nM	PMID[542455]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available 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 NPC50823 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	426
0.1-0.2	1942
0.2-0.3	5858
0.3-0.4	11599
0.4-0.5	5020
0.5-0.6	4096
0.6-0.7	5120
0.7-0.8	6055
0.8-0.85	1787
0.85-0.9	723
0.9-0.95	67
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9568	High Similarity	NPC226987
0.9568	High Similarity	NPC143903
0.9565	High Similarity	NPC142165
0.9562	High Similarity	NPC299154
0.9493	High Similarity	NPC254659
0.9493	High Similarity	NPC287722
0.9485	High Similarity	NPC4796
0.9478	High Similarity	NPC208760
0.9433	High Similarity	NPC287395
0.9433	High Similarity	NPC183655
0.942	High Similarity	NPC284556
0.942	High Similarity	NPC301178
0.942	High Similarity	NPC312256
0.9366	High Similarity	NPC333691
0.9366	High Similarity	NPC200060
0.9366	High Similarity	NPC142876
0.9366	High Similarity	NPC264289
0.9366	High Similarity	NPC40290
0.9366	High Similarity	NPC92722
0.9366	High Similarity	NPC139293
0.9366	High Similarity	NPC102003
0.9366	High Similarity	NPC195763
0.9366	High Similarity	NPC264550
0.9366	High Similarity	NPC69430
0.9362	High Similarity	NPC188074
0.9362	High Similarity	NPC125449
0.9353	High Similarity	NPC471417
0.9353	High Similarity	NPC119663
0.9348	High Similarity	NPC110419
0.9301	High Similarity	NPC472279
0.9301	High Similarity	NPC29231
0.9296	High Similarity	NPC131451
0.9296	High Similarity	NPC15329
0.9296	High Similarity	NPC194653
0.9296	High Similarity	NPC203747
0.9296	High Similarity	NPC139364
0.9296	High Similarity	NPC254702
0.9296	High Similarity	NPC80710
0.9286	High Similarity	NPC207732
0.9236	High Similarity	NPC31363
0.9225	High Similarity	NPC168803
0.9225	High Similarity	NPC55557
0.9225	High Similarity	NPC119660
0.9225	High Similarity	NPC93034
0.9225	High Similarity	NPC61871
0.9225	High Similarity	NPC77378
0.9225	High Similarity	NPC30647
0.9191	High Similarity	NPC143649
0.9172	High Similarity	NPC60972
0.9172	High Similarity	NPC216769
0.9172	High Similarity	NPC131266
0.9172	High Similarity	NPC477231
0.9172	High Similarity	NPC245382
0.9172	High Similarity	NPC291802
0.9172	High Similarity	NPC121522
0.9172	High Similarity	NPC209487
0.9172	High Similarity	NPC257648
0.9172	High Similarity	NPC100263
0.9172	High Similarity	NPC161277
0.9172	High Similarity	NPC35763
0.9172	High Similarity	NPC269451
0.9172	High Similarity	NPC181209
0.9172	High Similarity	NPC39732
0.9172	High Similarity	NPC39007
0.9172	High Similarity	NPC100971
0.9161	High Similarity	NPC43669
0.9161	High Similarity	NPC272721
0.9161	High Similarity	NPC196277
0.9155	High Similarity	NPC165389
0.9155	High Similarity	NPC12377
0.9149	High Similarity	NPC38065
0.9149	High Similarity	NPC242893
0.911	High Similarity	NPC292214
0.911	High Similarity	NPC88645
0.911	High Similarity	NPC124714
0.911	High Similarity	NPC167091
0.911	High Similarity	NPC271779
0.911	High Similarity	NPC206238
0.9103	High Similarity	NPC171010
0.9103	High Similarity	NPC256406
0.9103	High Similarity	NPC45291
0.9103	High Similarity	NPC19980
0.9097	High Similarity	NPC137062
0.9097	High Similarity	NPC287101
0.9097	High Similarity	NPC223579
0.9097	High Similarity	NPC183950
0.9097	High Similarity	NPC134293
0.9097	High Similarity	NPC52005
0.9085	High Similarity	NPC472917
0.9085	High Similarity	NPC157133
0.9058	High Similarity	NPC95679
0.9058	High Similarity	NPC112068
0.9058	High Similarity	NPC110899
0.9058	High Similarity	NPC25305
0.9058	High Similarity	NPC125417
0.9051	High Similarity	NPC274613
0.9048	High Similarity	NPC256612
0.9048	High Similarity	NPC20830
0.9048	High Similarity	NPC39184
0.9048	High Similarity	NPC472887
0.9048	High Similarity	NPC2928
0.9048	High Similarity	NPC117992
0.9048	High Similarity	NPC230149
0.9048	High Similarity	NPC152951
0.9048	High Similarity	NPC38898
0.9048	High Similarity	NPC256925
0.9048	High Similarity	NPC168247
0.9048	High Similarity	NPC57674
0.9041	High Similarity	NPC180234
0.9041	High Similarity	NPC25270
0.9041	High Similarity	NPC222830
0.9041	High Similarity	NPC275836
0.9041	High Similarity	NPC256283
0.9041	High Similarity	NPC71334
0.9041	High Similarity	NPC101996
0.9041	High Similarity	NPC162313
0.9041	High Similarity	NPC120537
0.9041	High Similarity	NPC275722
0.9041	High Similarity	NPC120163
0.9041	High Similarity	NPC304954
0.9041	High Similarity	NPC293183
0.9041	High Similarity	NPC188203
0.9041	High Similarity	NPC131624
0.9041	High Similarity	NPC187498
0.9041	High Similarity	NPC156222
0.9041	High Similarity	NPC55205
0.9041	High Similarity	NPC57030
0.9041	High Similarity	NPC239128
0.9041	High Similarity	NPC142540
0.9041	High Similarity	NPC149889
0.9041	High Similarity	NPC199100
0.9041	High Similarity	NPC198826
0.9041	High Similarity	NPC83508
0.9041	High Similarity	NPC100887
0.9041	High Similarity	NPC301323
0.9041	High Similarity	NPC212678
0.9041	High Similarity	NPC241498
0.9041	High Similarity	NPC312338
0.9034	High Similarity	NPC248102
0.9034	High Similarity	NPC103509
0.9034	High Similarity	NPC260582
0.9034	High Similarity	NPC10467
0.9034	High Similarity	NPC156953
0.9034	High Similarity	NPC45873
0.9028	High Similarity	NPC218490
0.9028	High Similarity	NPC474903
0.9028	High Similarity	NPC120464
0.9021	High Similarity	NPC209278
0.9014	High Similarity	NPC105213
0.8993	High Similarity	NPC325625
0.8993	High Similarity	NPC44573
0.8986	High Similarity	NPC472455
0.8986	High Similarity	NPC265511
0.8986	High Similarity	NPC472916
0.898	High Similarity	NPC274327
0.898	High Similarity	NPC176775
0.898	High Similarity	NPC273462
0.898	High Similarity	NPC160951
0.898	High Similarity	NPC250557
0.898	High Similarity	NPC255350
0.898	High Similarity	NPC69394
0.898	High Similarity	NPC70433
0.898	High Similarity	NPC227337
0.898	High Similarity	NPC49402
0.898	High Similarity	NPC183878
0.898	High Similarity	NPC47781
0.898	High Similarity	NPC22519
0.898	High Similarity	NPC145379
0.898	High Similarity	NPC231018
0.898	High Similarity	NPC469550
0.898	High Similarity	NPC33051
0.8978	High Similarity	NPC237330
0.8973	High Similarity	NPC149614
0.8973	High Similarity	NPC54394
0.8973	High Similarity	NPC251110
0.8973	High Similarity	NPC200740
0.8973	High Similarity	NPC125062
0.8973	High Similarity	NPC262623
0.8973	High Similarity	NPC288316
0.8973	High Similarity	NPC252933
0.8971	High Similarity	NPC50763
0.8966	High Similarity	NPC48479
0.8966	High Similarity	NPC259713
0.8966	High Similarity	NPC38545
0.8966	High Similarity	NPC216318
0.8966	High Similarity	NPC177298
0.8966	High Similarity	NPC171916
0.8966	High Similarity	NPC296197
0.8966	High Similarity	NPC17286
0.8958	High Similarity	NPC108406
0.8958	High Similarity	NPC12200
0.8958	High Similarity	NPC95864
0.8955	High Similarity	NPC186098
0.8955	High Similarity	NPC80694
0.8951	High Similarity	NPC70136
0.8926	High Similarity	NPC299520
0.8926	High Similarity	NPC219867
0.8926	High Similarity	NPC180011
0.8926	High Similarity	NPC210084
0.8926	High Similarity	NPC178976

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC50823 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	413
0.1-0.2	1043
0.2-0.3	2061
0.3-0.4	2670
0.4-0.5	1560
0.5-0.6	936
0.6-0.7	322
0.7-0.8	117
0.8-0.85	17
0.85-0.9	10
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8986	High Similarity	NPD3882	Suspended
0.898	High Similarity	NPD2801	Approved
0.8912	High Similarity	NPD1934	Approved
0.8881	High Similarity	NPD1511	Approved
0.8759	High Similarity	NPD1512	Approved
0.8696	High Similarity	NPD1240	Approved
0.8696	High Similarity	NPD943	Approved
0.86	High Similarity	NPD2393	Clinical (unspecified phase)
0.8582	High Similarity	NPD1510	Phase 2
0.8571	High Similarity	NPD1607	Approved
0.85	High Similarity	NPD230	Phase 1
0.8467	Intermediate Similarity	NPD9494	Approved
0.8451	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.8403	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8354	Intermediate Similarity	NPD3818	Discontinued
0.8344	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8344	Intermediate Similarity	NPD6166	Phase 2
0.8301	Intermediate Similarity	NPD3817	Phase 2
0.8276	Intermediate Similarity	NPD1549	Phase 2
0.8239	Intermediate Similarity	NPD447	Suspended
0.8217	Intermediate Similarity	NPD6232	Discontinued
0.8207	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8207	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD7054	Approved
0.8176	Intermediate Similarity	NPD7473	Discontinued
0.8158	Intermediate Similarity	NPD4380	Phase 2
0.8137	Intermediate Similarity	NPD7074	Phase 3
0.8137	Intermediate Similarity	NPD7472	Approved
0.8129	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD6799	Approved
0.8117	Intermediate Similarity	NPD1465	Phase 2
0.8067	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8041	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7988	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7975	Intermediate Similarity	NPD5494	Approved
0.7975	Intermediate Similarity	NPD6797	Phase 2
0.7971	Intermediate Similarity	NPD9269	Phase 2
0.7962	Intermediate Similarity	NPD7075	Discontinued
0.7927	Intermediate Similarity	NPD7251	Discontinued
0.7925	Intermediate Similarity	NPD1247	Approved
0.7911	Intermediate Similarity	NPD919	Approved
0.7891	Intermediate Similarity	NPD2796	Approved
0.7885	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD7808	Phase 3
0.7852	Intermediate Similarity	NPD2800	Approved
0.7848	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7829	Intermediate Similarity	NPD2533	Approved
0.7829	Intermediate Similarity	NPD2532	Approved
0.7829	Intermediate Similarity	NPD2534	Approved
0.7829	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD3926	Phase 2
0.7821	Intermediate Similarity	NPD6801	Discontinued
0.7808	Intermediate Similarity	NPD6651	Approved
0.7806	Intermediate Similarity	NPD6599	Discontinued
0.7786	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD7819	Suspended
0.777	Intermediate Similarity	NPD2935	Discontinued
0.777	Intermediate Similarity	NPD1551	Phase 2
0.7708	Intermediate Similarity	NPD3027	Phase 3
0.7703	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD9268	Approved
0.7651	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD7411	Suspended
0.7639	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD920	Approved
0.7612	Intermediate Similarity	NPD228	Approved
0.761	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD5402	Approved
0.7591	Intermediate Similarity	NPD9493	Approved
0.7589	Intermediate Similarity	NPD9717	Approved
0.7569	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7566	Intermediate Similarity	NPD3750	Approved
0.7551	Intermediate Similarity	NPD1613	Approved
0.7551	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.753	Intermediate Similarity	NPD5844	Phase 1
0.7516	Intermediate Similarity	NPD3749	Approved
0.75	Intermediate Similarity	NPD2654	Approved
0.75	Intermediate Similarity	NPD5403	Approved
0.75	Intermediate Similarity	NPD1243	Approved
0.7485	Intermediate Similarity	NPD6959	Discontinued
0.7484	Intermediate Similarity	NPD5401	Approved
0.7483	Intermediate Similarity	NPD2344	Approved
0.7482	Intermediate Similarity	NPD9545	Approved
0.7431	Intermediate Similarity	NPD1203	Approved
0.7425	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD411	Approved
0.7396	Intermediate Similarity	NPD6559	Discontinued
0.7383	Intermediate Similarity	NPD1933	Approved
0.7372	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7355	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD7768	Phase 2
0.7342	Intermediate Similarity	NPD1653	Approved
0.7338	Intermediate Similarity	NPD4628	Phase 3
0.7308	Intermediate Similarity	NPD4357	Discontinued
0.7299	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7296	Intermediate Similarity	NPD824	Approved
0.729	Intermediate Similarity	NPD2309	Approved
0.729	Intermediate Similarity	NPD6190	Approved
0.7286	Intermediate Similarity	NPD5536	Phase 2
0.7284	Intermediate Similarity	NPD5353	Approved
0.7273	Intermediate Similarity	NPD422	Phase 1
0.7273	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD6234	Discontinued
0.7237	Intermediate Similarity	NPD2799	Discontinued
0.7237	Intermediate Similarity	NPD3748	Approved
0.7235	Intermediate Similarity	NPD5953	Discontinued
0.7222	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD7286	Phase 2
0.7214	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD3018	Phase 2
0.7192	Intermediate Similarity	NPD1470	Approved
0.719	Intermediate Similarity	NPD6099	Approved
0.719	Intermediate Similarity	NPD6100	Approved
0.7188	Intermediate Similarity	NPD3226	Approved
0.7186	Intermediate Similarity	NPD5242	Approved
0.7169	Intermediate Similarity	NPD7199	Phase 2
0.716	Intermediate Similarity	NPD3751	Discontinued
0.716	Intermediate Similarity	NPD37	Approved
0.7143	Intermediate Similarity	NPD2798	Approved
0.7126	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7126	Intermediate Similarity	NPD5710	Approved
0.7126	Intermediate Similarity	NPD5711	Approved
0.7115	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD6385	Approved
0.7099	Intermediate Similarity	NPD6386	Approved
0.7093	Intermediate Similarity	NPD7685	Pre-registration
0.7089	Intermediate Similarity	NPD7390	Discontinued
0.7083	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD2313	Discontinued
0.7055	Intermediate Similarity	NPD2982	Phase 2
0.7055	Intermediate Similarity	NPD2983	Phase 2
0.7047	Intermediate Similarity	NPD6832	Phase 2
0.7041	Intermediate Similarity	NPD2403	Approved
0.7039	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7034	Intermediate Similarity	NPD1201	Approved
0.7032	Intermediate Similarity	NPD2346	Discontinued
0.703	Intermediate Similarity	NPD4965	Approved
0.703	Intermediate Similarity	NPD4966	Approved
0.703	Intermediate Similarity	NPD4967	Phase 2
0.7027	Intermediate Similarity	NPD1019	Discontinued
0.7022	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7007	Intermediate Similarity	NPD74	Approved
0.7007	Intermediate Similarity	NPD9266	Approved
0.7	Intermediate Similarity	NPD1241	Discontinued
0.6993	Remote Similarity	NPD1548	Phase 1
0.6986	Remote Similarity	NPD3972	Approved
0.6986	Remote Similarity	NPD1608	Approved
0.6986	Remote Similarity	NPD2981	Phase 2
0.6977	Remote Similarity	NPD1729	Discontinued
0.6959	Remote Similarity	NPD7228	Approved
0.6954	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6934	Remote Similarity	NPD9264	Approved
0.6934	Remote Similarity	NPD9267	Approved
0.6934	Remote Similarity	NPD9263	Approved
0.6934	Remote Similarity	NPD9265	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD3787	Discontinued
0.6918	Remote Similarity	NPD1610	Phase 2
0.689	Remote Similarity	NPD5090	Approved
0.689	Remote Similarity	NPD5089	Approved
0.6871	Remote Similarity	NPD7458	Discontinued
0.686	Remote Similarity	NPD2163	Approved
0.6856	Remote Similarity	NPD2899	Discontinued
0.6846	Remote Similarity	NPD1164	Approved
0.6842	Remote Similarity	NPD1296	Phase 2
0.6842	Remote Similarity	NPD3764	Approved
0.6821	Remote Similarity	NPD4908	Phase 1
0.6815	Remote Similarity	NPD1471	Phase 3
0.68	Remote Similarity	NPD6104	Discontinued
0.6795	Remote Similarity	NPD4308	Phase 3
0.6781	Remote Similarity	NPD1778	Approved
0.6781	Remote Similarity	NPD17	Approved
0.6779	Remote Similarity	NPD1876	Approved
0.6776	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD3455	Phase 2
0.6766	Remote Similarity	NPD2296	Approved
0.6761	Remote Similarity	NPD5283	Phase 1
0.6757	Remote Similarity	NPD6778	Approved
0.6757	Remote Similarity	NPD6776	Approved
0.6757	Remote Similarity	NPD6781	Approved
0.6757	Remote Similarity	NPD6780	Approved
0.6757	Remote Similarity	NPD6782	Approved
0.6757	Remote Similarity	NPD6777	Approved
0.6757	Remote Similarity	NPD6779	Approved
0.6753	Remote Similarity	NPD1558	Phase 1
0.6752	Remote Similarity	NPD5406	Approved
0.6752	Remote Similarity	NPD5404	Approved
0.6752	Remote Similarity	NPD5405	Approved
0.6752	Remote Similarity	NPD5408	Approved
0.675	Remote Similarity	NPD2354	Approved
0.675	Remote Similarity	NPD2219	Phase 1
0.6737	Remote Similarity	NPD8151	Discontinued
0.6732	Remote Similarity	NPD3268	Approved
0.6732	Remote Similarity	NPD4907	Clinical (unspecified phase)

Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data