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: NPC198841

*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
MIC	3

Activity Type	# Activity
Organism	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	400.0	ug.mL-1	PMID[491952]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	400.0	ug.mL-1	PMID[491952]
NPT523	Organism	Malassezia furfur	Malassezia furfur	MIC	>	800.0	ug.mL-1	PMID[491952]

☑ 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 NPC198841 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	1341
0.1-0.2	5920
0.2-0.3	15487
0.3-0.4	14766
0.4-0.5	3874
0.5-0.6	913
0.6-0.7	241
0.7-0.8	92
0.8-0.85	23
0.85-0.9	15
0.9-0.95	18
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9815	High Similarity	NPC212114
0.9815	High Similarity	NPC300345
0.9815	High Similarity	NPC120441
0.9815	High Similarity	NPC65873
0.9811	High Similarity	NPC149436
0.963	High Similarity	NPC269586
0.9444	High Similarity	NPC277704
0.9298	High Similarity	NPC310758
0.9298	High Similarity	NPC246588
0.9298	High Similarity	NPC135924
0.9298	High Similarity	NPC248705
0.9298	High Similarity	NPC210849
0.9298	High Similarity	NPC150196
0.9298	High Similarity	NPC54368
0.9298	High Similarity	NPC238023
0.9286	High Similarity	NPC114327
0.9286	High Similarity	NPC8235
0.9286	High Similarity	NPC36357
0.9138	High Similarity	NPC29680
0.9138	High Similarity	NPC22786
0.9138	High Similarity	NPC66517
0.9138	High Similarity	NPC71009
0.9123	High Similarity	NPC147062
0.9123	High Similarity	NPC169110
0.8983	High Similarity	NPC88566
0.8983	High Similarity	NPC113670
0.8983	High Similarity	NPC21211
0.8947	High Similarity	NPC64270
0.8833	High Similarity	NPC198023
0.8833	High Similarity	NPC32312
0.8833	High Similarity	NPC291066
0.8833	High Similarity	NPC155172
0.8814	High Similarity	NPC200745
0.8689	High Similarity	NPC178527
0.8667	High Similarity	NPC50266
0.8667	High Similarity	NPC45756
0.8644	High Similarity	NPC45255
0.8548	High Similarity	NPC6107
0.8548	High Similarity	NPC267443
0.8475	Intermediate Similarity	NPC147578
0.8387	Intermediate Similarity	NPC113837
0.8387	Intermediate Similarity	NPC36440
0.8387	Intermediate Similarity	NPC289915
0.8333	Intermediate Similarity	NPC200624
0.8281	Intermediate Similarity	NPC139416
0.8281	Intermediate Similarity	NPC473206
0.8281	Intermediate Similarity	NPC246822
0.8281	Intermediate Similarity	NPC213570
0.8226	Intermediate Similarity	NPC264470
0.8154	Intermediate Similarity	NPC263385
0.8154	Intermediate Similarity	NPC229235
0.8154	Intermediate Similarity	NPC72670
0.8154	Intermediate Similarity	NPC251490
0.8125	Intermediate Similarity	NPC82770
0.8125	Intermediate Similarity	NPC311343
0.8125	Intermediate Similarity	NPC239931
0.8125	Intermediate Similarity	NPC78954
0.8113	Intermediate Similarity	NPC11150
0.803	Intermediate Similarity	NPC280135
0.803	Intermediate Similarity	NPC158028
0.803	Intermediate Similarity	NPC74458
0.803	Intermediate Similarity	NPC1008
0.803	Intermediate Similarity	NPC226999
0.803	Intermediate Similarity	NPC193578
0.803	Intermediate Similarity	NPC208302
0.803	Intermediate Similarity	NPC87099
0.803	Intermediate Similarity	NPC39799
0.803	Intermediate Similarity	NPC135433
0.8	Intermediate Similarity	NPC169222
0.8	Intermediate Similarity	NPC200936
0.8	Intermediate Similarity	NPC5324
0.8	Intermediate Similarity	NPC235059
0.8	Intermediate Similarity	NPC16190
0.8	Intermediate Similarity	NPC98880
0.7969	Intermediate Similarity	NPC52330
0.791	Intermediate Similarity	NPC244738
0.791	Intermediate Similarity	NPC285679
0.791	Intermediate Similarity	NPC54269
0.791	Intermediate Similarity	NPC212463
0.791	Intermediate Similarity	NPC1901
0.791	Intermediate Similarity	NPC271437
0.7879	Intermediate Similarity	NPC95289
0.7846	Intermediate Similarity	NPC22760
0.7794	Intermediate Similarity	NPC208075
0.7794	Intermediate Similarity	NPC122327
0.7794	Intermediate Similarity	NPC112609
0.7794	Intermediate Similarity	NPC113000
0.7794	Intermediate Similarity	NPC108218
0.7794	Intermediate Similarity	NPC258492
0.7794	Intermediate Similarity	NPC96835
0.7761	Intermediate Similarity	NPC155429
0.7761	Intermediate Similarity	NPC326200
0.7727	Intermediate Similarity	NPC297358
0.7681	Intermediate Similarity	NPC276699
0.7681	Intermediate Similarity	NPC307195
0.7681	Intermediate Similarity	NPC189371
0.7612	Intermediate Similarity	NPC219246
0.7576	Intermediate Similarity	NPC181786
0.7571	Intermediate Similarity	NPC110264
0.7571	Intermediate Similarity	NPC139658
0.7465	Intermediate Similarity	NPC290638
0.7465	Intermediate Similarity	NPC9796
0.7465	Intermediate Similarity	NPC325662
0.7465	Intermediate Similarity	NPC245966
0.7465	Intermediate Similarity	NPC298023
0.7465	Intermediate Similarity	NPC3190
0.7465	Intermediate Similarity	NPC249018
0.7465	Intermediate Similarity	NPC98269
0.7429	Intermediate Similarity	NPC32203
0.7429	Intermediate Similarity	NPC98976
0.7429	Intermediate Similarity	NPC206800
0.7361	Intermediate Similarity	NPC137847
0.7361	Intermediate Similarity	NPC255345
0.7361	Intermediate Similarity	NPC2785
0.7361	Intermediate Similarity	NPC285470
0.7361	Intermediate Similarity	NPC76455
0.7361	Intermediate Similarity	NPC224544
0.7361	Intermediate Similarity	NPC245896
0.7361	Intermediate Similarity	NPC66270
0.7361	Intermediate Similarity	NPC36342
0.7361	Intermediate Similarity	NPC103488
0.7324	Intermediate Similarity	NPC175393
0.7324	Intermediate Similarity	NPC271642
0.7286	Intermediate Similarity	NPC299134
0.726	Intermediate Similarity	NPC272260
0.726	Intermediate Similarity	NPC170484
0.726	Intermediate Similarity	NPC139901
0.726	Intermediate Similarity	NPC151405
0.726	Intermediate Similarity	NPC159661
0.726	Intermediate Similarity	NPC300205
0.7246	Intermediate Similarity	NPC121708
0.7246	Intermediate Similarity	NPC125144
0.7222	Intermediate Similarity	NPC179726
0.7222	Intermediate Similarity	NPC3672
0.7222	Intermediate Similarity	NPC329318
0.7222	Intermediate Similarity	NPC287790
0.7162	Intermediate Similarity	NPC95868
0.7162	Intermediate Similarity	NPC17408
0.7162	Intermediate Similarity	NPC328178
0.7162	Intermediate Similarity	NPC184030
0.7162	Intermediate Similarity	NPC192623
0.7162	Intermediate Similarity	NPC477703
0.7162	Intermediate Similarity	NPC315216
0.7162	Intermediate Similarity	NPC127343
0.7162	Intermediate Similarity	NPC157055
0.7162	Intermediate Similarity	NPC190567
0.7162	Intermediate Similarity	NPC50063
0.7162	Intermediate Similarity	NPC285716
0.7162	Intermediate Similarity	NPC164449
0.7162	Intermediate Similarity	NPC121800
0.7162	Intermediate Similarity	NPC164086
0.7162	Intermediate Similarity	NPC71664
0.7162	Intermediate Similarity	NPC309279
0.7123	Intermediate Similarity	NPC176228
0.7123	Intermediate Similarity	NPC12857
0.7123	Intermediate Similarity	NPC50192
0.7083	Intermediate Similarity	NPC302129
0.7067	Intermediate Similarity	NPC273033
0.7067	Intermediate Similarity	NPC231986
0.7067	Intermediate Similarity	NPC12936
0.7067	Intermediate Similarity	NPC145053
0.7067	Intermediate Similarity	NPC117180
0.7067	Intermediate Similarity	NPC133050
0.7067	Intermediate Similarity	NPC242628
0.7027	Intermediate Similarity	NPC78517
0.7027	Intermediate Similarity	NPC167577
0.7027	Intermediate Similarity	NPC469894
0.6986	Remote Similarity	NPC66655
0.6984	Remote Similarity	NPC469807
0.6974	Remote Similarity	NPC103326
0.6974	Remote Similarity	NPC14326
0.6974	Remote Similarity	NPC99394
0.6974	Remote Similarity	NPC283012
0.6974	Remote Similarity	NPC329319
0.6974	Remote Similarity	NPC323103
0.6974	Remote Similarity	NPC87299
0.6974	Remote Similarity	NPC121478
0.6974	Remote Similarity	NPC73637
0.6974	Remote Similarity	NPC230068
0.6974	Remote Similarity	NPC103387
0.6974	Remote Similarity	NPC475199
0.6935	Remote Similarity	NPC56072
0.6933	Remote Similarity	NPC475573
0.6933	Remote Similarity	NPC475289
0.6883	Remote Similarity	NPC285773
0.6883	Remote Similarity	NPC104070
0.6883	Remote Similarity	NPC44830
0.6883	Remote Similarity	NPC270507
0.6883	Remote Similarity	NPC474088
0.6883	Remote Similarity	NPC197581
0.6883	Remote Similarity	NPC477770
0.6883	Remote Similarity	NPC273758
0.6883	Remote Similarity	NPC172984
0.6883	Remote Similarity	NPC119677
0.6883	Remote Similarity	NPC39600
0.6883	Remote Similarity	NPC288903
0.6849	Remote Similarity	NPC78500
0.6842	Remote Similarity	NPC100039
0.6842	Remote Similarity	NPC165212
0.6842	Remote Similarity	NPC71795

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 NPC198841 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	955
0.1-0.2	842
0.2-0.3	3101
0.3-0.4	2713
0.4-0.5	1068
0.5-0.6	337
0.6-0.7	99
0.7-0.8	32
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8983	High Similarity	NPD675	Discontinued
0.8833	High Similarity	NPD173	Clinical (unspecified phase)
0.8281	Intermediate Similarity	NPD9497	Clinical (unspecified phase)
0.803	Intermediate Similarity	NPD294	Approved
0.803	Intermediate Similarity	NPD292	Approved
0.791	Intermediate Similarity	NPD9728	Phase 1
0.7794	Intermediate Similarity	NPD80	Approved
0.7794	Intermediate Similarity	NPD9589	Approved
0.7794	Intermediate Similarity	NPD9593	Approved
0.7794	Intermediate Similarity	NPD9588	Approved
0.7794	Intermediate Similarity	NPD9594	Approved
0.7794	Intermediate Similarity	NPD9591	Approved
0.7794	Intermediate Similarity	NPD9592	Approved
0.7794	Intermediate Similarity	NPD505	Clinical (unspecified phase)
0.7794	Intermediate Similarity	NPD9590	Approved
0.7727	Intermediate Similarity	NPD1673	Approved
0.7465	Intermediate Similarity	NPD4144	Approved
0.7465	Intermediate Similarity	NPD4147	Approved
0.7429	Intermediate Similarity	NPD9716	Approved
0.7361	Intermediate Similarity	NPD225	Approved
0.7361	Intermediate Similarity	NPD295	Approved
0.7361	Intermediate Similarity	NPD296	Approved
0.7361	Intermediate Similarity	NPD9393	Approved
0.7361	Intermediate Similarity	NPD293	Approved
0.7361	Intermediate Similarity	NPD79	Approved
0.7361	Intermediate Similarity	NPD9397	Approved
0.7361	Intermediate Similarity	NPD227	Approved
0.7361	Intermediate Similarity	NPD9563	Approved
0.7361	Intermediate Similarity	NPD9564	Approved
0.726	Intermediate Similarity	NPD590	Approved
0.726	Intermediate Similarity	NPD1475	Approved
0.726	Intermediate Similarity	NPD589	Approved
0.726	Intermediate Similarity	NPD1052	Approved
0.726	Intermediate Similarity	NPD1053	Approved
0.726	Intermediate Similarity	NPD1051	Approved
0.7222	Intermediate Similarity	NPD603	Approved
0.7162	Intermediate Similarity	NPD1617	Discontinued
0.7162	Intermediate Similarity	NPD1507	Clinical (unspecified phase)
0.7162	Intermediate Similarity	NPD3904	Approved
0.7162	Intermediate Similarity	NPD3981	Approved
0.7162	Intermediate Similarity	NPD3903	Approved
0.7162	Intermediate Similarity	NPD260	Discontinued
0.7162	Intermediate Similarity	NPD5372	Approved
0.7162	Intermediate Similarity	NPD5371	Approved
0.7162	Intermediate Similarity	NPD3979	Approved
0.7067	Intermediate Similarity	NPD4027	Approved
0.7067	Intermediate Similarity	NPD942	Approved
0.7067	Intermediate Similarity	NPD4026	Approved
0.7067	Intermediate Similarity	NPD3035	Approved
0.7067	Intermediate Similarity	NPD226	Approved
0.7067	Intermediate Similarity	NPD472	Approved
0.7027	Intermediate Similarity	NPD9490	Approved
0.7027	Intermediate Similarity	NPD507	Approved
0.7027	Intermediate Similarity	NPD508	Approved
0.6986	Remote Similarity	NPD9294	Approved
0.6974	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4169	Approved
0.6974	Remote Similarity	NPD4170	Approved
0.6949	Remote Similarity	NPD9072	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD914	Suspended
0.6883	Remote Similarity	NPD262	Approved
0.6883	Remote Similarity	NPD830	Approved
0.6883	Remote Similarity	NPD831	Approved
0.6883	Remote Similarity	NPD3971	Phase 1
0.6883	Remote Similarity	NPD4635	Approved
0.6883	Remote Similarity	NPD263	Approved
0.6883	Remote Similarity	NPD9491	Approved
0.6883	Remote Similarity	NPD2001	Discontinued
0.6883	Remote Similarity	NPD1185	Approved
0.6883	Remote Similarity	NPD5288	Clinical (unspecified phase)
0.6795	Remote Similarity	NPD2539	Approved
0.6795	Remote Similarity	NPD3427	Approved
0.6795	Remote Similarity	NPD5178	Approved
0.6795	Remote Similarity	NPD4544	Approved
0.6795	Remote Similarity	NPD785	Approved
0.6795	Remote Similarity	NPD9395	Approved
0.6795	Remote Similarity	NPD3429	Approved
0.6795	Remote Similarity	NPD2538	Approved
0.6709	Remote Similarity	NPD5734	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD9505	Clinical (unspecified phase)
0.6709	Remote Similarity	NPD2208	Approved
0.6709	Remote Similarity	NPD5916	Discontinued
0.6709	Remote Similarity	NPD2205	Approved
0.6667	Remote Similarity	NPD1800	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD423	Phase 3
0.6625	Remote Similarity	NPD4636	Approved
0.6625	Remote Similarity	NPD304	Approved
0.6625	Remote Similarity	NPD305	Approved
0.6625	Remote Similarity	NPD4406	Approved
0.6625	Remote Similarity	NPD4409	Approved
0.6625	Remote Similarity	NPD5252	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD783	Approved
0.6543	Remote Similarity	NPD780	Approved
0.6543	Remote Similarity	NPD782	Approved
0.6543	Remote Similarity	NPD9538	Approved
0.6543	Remote Similarity	NPD2002	Discontinued
0.6543	Remote Similarity	NPD650	Approved
0.6543	Remote Similarity	NPD4793	Discontinued
0.6543	Remote Similarity	NPD781	Approved
0.6543	Remote Similarity	NPD1087	Approved
0.6543	Remote Similarity	NPD3428	Approved
0.6543	Remote Similarity	NPD4145	Approved
0.6543	Remote Similarity	NPD4146	Approved
0.6543	Remote Similarity	NPD506	Clinical (unspecified phase)
0.6543	Remote Similarity	NPD3426	Approved
0.6463	Remote Similarity	NPD3345	Approved
0.6463	Remote Similarity	NPD5675	Discontinued
0.6463	Remote Similarity	NPD1101	Approved
0.6463	Remote Similarity	NPD531	Approved
0.6456	Remote Similarity	NPD4000	Phase 3
0.642	Remote Similarity	NPD3099	Discontinued
0.641	Remote Similarity	NPD9250	Approved
0.6386	Remote Similarity	NPD5347	Phase 2
0.6386	Remote Similarity	NPD771	Phase 3
0.6386	Remote Similarity	NPD5346	Phase 2
0.6386	Remote Similarity	NPD1629	Approved
0.6386	Remote Similarity	NPD5656	Clinical (unspecified phase)
0.6386	Remote Similarity	NPD800	Approved
0.6386	Remote Similarity	NPD1628	Approved
0.6341	Remote Similarity	NPD1282	Approved
0.6341	Remote Similarity	NPD187	Approved
0.631	Remote Similarity	NPD2811	Clinical (unspecified phase)
0.631	Remote Similarity	NPD3672	Approved
0.631	Remote Similarity	NPD1090	Approved
0.631	Remote Similarity	NPD3346	Approved
0.631	Remote Similarity	NPD5915	Approved
0.631	Remote Similarity	NPD4728	Approved
0.631	Remote Similarity	NPD3673	Approved
0.631	Remote Similarity	NPD1089	Approved
0.631	Remote Similarity	NPD3344	Approved
0.631	Remote Similarity	NPD1086	Approved
0.6296	Remote Similarity	NPD111	Approved
0.6265	Remote Similarity	NPD587	Approved
0.6265	Remote Similarity	NPD588	Approved
0.6235	Remote Similarity	NPD1239	Approved
0.6235	Remote Similarity	NPD2998	Approved
0.6235	Remote Similarity	NPD4543	Discontinued
0.6235	Remote Similarity	NPD517	Discontinued
0.6235	Remote Similarity	NPD2997	Approved
0.6235	Remote Similarity	NPD7609	Phase 3
0.6235	Remote Similarity	NPD530	Approved
0.6235	Remote Similarity	NPD3000	Approved
0.622	Remote Similarity	NPD1697	Approved
0.619	Remote Similarity	NPD9350	Approved
0.619	Remote Similarity	NPD9349	Approved
0.619	Remote Similarity	NPD9	Approved
0.619	Remote Similarity	NPD9348	Approved
0.619	Remote Similarity	NPD689	Discontinued
0.619	Remote Similarity	NPD297	Approved
0.619	Remote Similarity	NPD9351	Phase 3
0.6163	Remote Similarity	NPD1088	Approved
0.6163	Remote Similarity	NPD6690	Approved
0.6163	Remote Similarity	NPD4407	Approved
0.6163	Remote Similarity	NPD4408	Approved
0.6163	Remote Similarity	NPD9361	Approved
0.6163	Remote Similarity	NPD1508	Approved
0.6163	Remote Similarity	NPD4405	Approved
0.6163	Remote Similarity	NPD7631	Approved
0.6163	Remote Similarity	NPD752	Approved
0.6163	Remote Similarity	NPD1812	Approved
0.6163	Remote Similarity	NPD1814	Approved
0.6092	Remote Similarity	NPD1563	Approved
0.6092	Remote Similarity	NPD1066	Discontinued
0.6092	Remote Similarity	NPD197	Approved
0.6092	Remote Similarity	NPD8	Approved
0.6092	Remote Similarity	NPD6548	Approved
0.6092	Remote Similarity	NPD719	Approved
0.6092	Remote Similarity	NPD1409	Phase 3
0.6092	Remote Similarity	NPD3980	Approved
0.6092	Remote Similarity	NPD735	Approved
0.6092	Remote Similarity	NPD3718	Approved
0.6092	Remote Similarity	NPD4542	Approved
0.6092	Remote Similarity	NPD2878	Approved
0.6092	Remote Similarity	NPD845	Approved
0.6092	Remote Similarity	NPD3982	Approved
0.6092	Remote Similarity	NPD243	Approved
0.6092	Remote Similarity	NPD736	Approved
0.6092	Remote Similarity	NPD4545	Approved
0.6092	Remote Similarity	NPD199	Approved
0.6092	Remote Similarity	NPD720	Approved
0.6092	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6092	Remote Similarity	NPD3719	Approved
0.6092	Remote Similarity	NPD6549	Approved
0.6071	Remote Similarity	NPD9186	Approved
0.6071	Remote Similarity	NPD9184	Approved
0.6047	Remote Similarity	NPD1007	Discontinued
0.6047	Remote Similarity	NPD7160	Approved
0.6024	Remote Similarity	NPD9259	Approved
0.6024	Remote Similarity	NPD9257	Approved
0.6023	Remote Similarity	NPD6048	Clinical (unspecified phase)
0.6023	Remote Similarity	NPD7343	Discovery
0.6023	Remote Similarity	NPD2655	Approved
0.6023	Remote Similarity	NPD2656	Approved
0.6023	Remote Similarity	NPD1693	Approved
0.6023	Remote Similarity	NPD3772	Phase 3
0.6023	Remote Similarity	NPD2933	Approved
0.6023	Remote Similarity	NPD4094	Approved
0.6023	Remote Similarity	NPD2934	Approved
0.6023	Remote Similarity	NPD1081	Clinical (unspecified phase)
0.6023	Remote Similarity	NPD1432	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