NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	194.08
Volume:	173.813
LogP:	-1.86
LogD:	-1.778
LogS:	0.041
# Rotatable Bonds:	2
TPSA:	99.38
# H-Bond Aceptor:	6
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	6

MedChem Properties

QED Drug-Likeness Score:	0.386
Synthetic Accessibility Score:	3.505
Fsp3:	1.0
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.352
MDCK Permeability:	0.0002755237801466137
Pgp-inhibitor:	0.031
Pgp-substrate:	0.023
Human Intestinal Absorption (HIA):	0.774
20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.545

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.278
Plasma Protein Binding (PPB):	12.826967239379883%
Volume Distribution (VD):	0.367
Pgp-substrate:	76.63538360595703%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015
CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.012
CYP2C19-substrate:	0.44
CYP2C9-inhibitor:	0.001
CYP2C9-substrate:	0.063
CYP2D6-inhibitor:	0.005
CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.006
CYP3A4-substrate:	0.041

ADMET: Excretion

Clearance (CL):	1.643
Half-life (T1/2):	0.773

ADMET: Toxicity

hERG Blockers:	0.106
Human Hepatotoxicity (H-HT):	0.067
Drug-inuced Liver Injury (DILI):	0.037
AMES Toxicity:	0.174
Rat Oral Acute Toxicity:	0.02
Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.136
Carcinogencity:	0.065
Eye Corrosion:	0.05
Eye Irritation:	0.829
Respiratory Toxicity:	0.022

Download Data

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

Natural Product: NPC282143

Natural Product ID:	NPC282143
*Common Name:**	Methyl Alpha-D-Mannoside
IUPAC Name:	(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Synonyms:	Methyl Alpha-D-Mannopyranoside; Methyl Alpha-D-Mannoside
Standard InCHIKey:	HOVAGTYPODGVJG-VEIUFWFVSA-N
Standard InCHI:	InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
SMILES:	CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL195368
PubChem CID:	101798
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0002105] Glycosyl compounds [CHEMONTID:0002207] O-glycosyl compounds

*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
NPO4414	Lilium lancifolium	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4414	Lilium lancifolium	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4414	Lilium lancifolium	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4414	Lilium lancifolium	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ 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	11
Kd	2
Others	4

Activity Type	# Activity
Individual Protein	7
Organism	1
Others	7
SINGLE PROTEIN	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5686	Individual Protein	Concanavalin-A	Canavalia ensiformis	IC50	=	350000.0	nM	PMID[480003]
NPT2712	Individual Protein	Adhesin protein fimH	Escherichia coli K-12	Ratio IC50	=	29.0	n.a.	PMID[480005]
NPT2712	Individual Protein	Adhesin protein fimH	Escherichia coli K-12	IC50	=	1900.0	nM	PMID[480005]
NPT2712	Individual Protein	Adhesin protein fimH	Escherichia coli K-12	IC50	=	450000.0	nM	PMID[480007]
NPT2712	Individual Protein	Adhesin protein fimH	Escherichia coli K-12	Kd	=	2200.0	nM	PMID[480007]
NPT5647	Individual Protein	Lectin	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Kd	=	2700.0	nM	PMID[480008]
NPT5647	Individual Protein	Lectin	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	IC50	=	7000.0	nM	PMID[480008]
NPT610	Others	Molecular identity unknown		IC50	=	1100000.0	nM	PMID[480001]
NPT3638	Organism	BK polyomavirus	BK polyomavirus	EC50	>	100000.0	nM	PMID[480002]
NPT27	Others	Unspecified		CC50	>	100000.0	nM	PMID[480002]
NPT2	Others	Unspecified		IC50	=	1320000.0	nM	PMID[480004]
NPT2	Others	Unspecified		Ratio IC50	=	1.0	n.a.	PMID[480004]
NPT25502	SINGLE PROTEIN	Fucose-binding lectin PA-IIL	Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)	IC50	=	157000.0	nM	PMID[480010]
NPT25502	SINGLE PROTEIN	Fucose-binding lectin PA-IIL	Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)	IC50	=	37000.0	nM	PMID[480010]
NPT25502	SINGLE PROTEIN	Fucose-binding lectin PA-IIL	Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)	IC50	=	157000.0	nM	PMID[480011]
NPT2	Others	Unspecified		IC50	=	101000.0	nM	PMID[480012]
NPT2	Others	Unspecified		IC50	=	166000.0	nM	PMID[480012]

☑ 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 NPC282143 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	1188
0.1-0.2	10024
0.2-0.3	18258
0.3-0.4	9616
0.4-0.5	2918
0.5-0.6	482
0.6-0.7	99
0.7-0.8	50
0.8-0.85	17
0.85-0.9	22
0.9-0.95	12
0.95-1	11

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC157193
1.0	High Similarity	NPC299781
1.0	High Similarity	NPC42503
0.9778	High Similarity	NPC14144
0.9574	High Similarity	NPC233726
0.9574	High Similarity	NPC23134
0.9574	High Similarity	NPC124963
0.9556	High Similarity	NPC321087
0.9556	High Similarity	NPC277475
0.9362	High Similarity	NPC323574
0.9333	High Similarity	NPC255377
0.9333	High Similarity	NPC289758
0.9333	High Similarity	NPC285364
0.9333	High Similarity	NPC92246
0.9333	High Similarity	NPC73906
0.9333	High Similarity	NPC69445
0.9333	High Similarity	NPC21209
0.9333	High Similarity	NPC199857
0.9333	High Similarity	NPC165846
0.9333	High Similarity	NPC176017
0.9167	High Similarity	NPC326533
0.9	High Similarity	NPC303727
0.8889	High Similarity	NPC70756
0.8889	High Similarity	NPC320240
0.88	High Similarity	NPC242073
0.88	High Similarity	NPC246558
0.88	High Similarity	NPC269166
0.88	High Similarity	NPC107914
0.88	High Similarity	NPC165198
0.88	High Similarity	NPC323361
0.88	High Similarity	NPC67660
0.88	High Similarity	NPC89145
0.88	High Similarity	NPC130683
0.88	High Similarity	NPC157514
0.88	High Similarity	NPC58629
0.88	High Similarity	NPC145112
0.8723	High Similarity	NPC230789
0.8723	High Similarity	NPC252918
0.8667	High Similarity	NPC86191
0.8667	High Similarity	NPC134252
0.8667	High Similarity	NPC291502
0.8667	High Similarity	NPC317182
0.8667	High Similarity	NPC298699
0.8667	High Similarity	NPC213159
0.8654	High Similarity	NPC148424
0.8491	Intermediate Similarity	NPC472025
0.8491	Intermediate Similarity	NPC219040
0.8367	Intermediate Similarity	NPC82512
0.8333	Intermediate Similarity	NPC320032
0.8333	Intermediate Similarity	NPC322855
0.8222	Intermediate Similarity	NPC266553
0.8182	Intermediate Similarity	NPC143326
0.8085	Intermediate Similarity	NPC29721
0.8077	Intermediate Similarity	NPC314821
0.8077	Intermediate Similarity	NPC317626
0.8077	Intermediate Similarity	NPC317501
0.8036	Intermediate Similarity	NPC477762
0.8036	Intermediate Similarity	NPC472026
0.8036	Intermediate Similarity	NPC477755
0.8036	Intermediate Similarity	NPC477750
0.8036	Intermediate Similarity	NPC155457
0.8036	Intermediate Similarity	NPC477757
0.8036	Intermediate Similarity	NPC477763
0.8036	Intermediate Similarity	NPC477753
0.8	Intermediate Similarity	NPC34877
0.8	Intermediate Similarity	NPC317023
0.8	Intermediate Similarity	NPC290179
0.7872	Intermediate Similarity	NPC320189
0.7759	Intermediate Similarity	NPC277570
0.7759	Intermediate Similarity	NPC325773
0.7627	Intermediate Similarity	NPC294813
0.7627	Intermediate Similarity	NPC13143
0.7627	Intermediate Similarity	NPC31496
0.7551	Intermediate Similarity	NPC207656
0.7551	Intermediate Similarity	NPC107091
0.75	Intermediate Similarity	NPC147292
0.75	Intermediate Similarity	NPC471761
0.75	Intermediate Similarity	NPC76881
0.75	Intermediate Similarity	NPC471760
0.75	Intermediate Similarity	NPC12040
0.75	Intermediate Similarity	NPC190418
0.7458	Intermediate Similarity	NPC268243
0.7377	Intermediate Similarity	NPC477751
0.7377	Intermediate Similarity	NPC477756
0.7377	Intermediate Similarity	NPC477764
0.7377	Intermediate Similarity	NPC477752
0.7333	Intermediate Similarity	NPC6848
0.7258	Intermediate Similarity	NPC477759
0.7258	Intermediate Similarity	NPC477760
0.7258	Intermediate Similarity	NPC477758
0.7258	Intermediate Similarity	NPC477754
0.7258	Intermediate Similarity	NPC477761
0.7258	Intermediate Similarity	NPC206601
0.7255	Intermediate Similarity	NPC88638
0.7143	Intermediate Similarity	NPC250619
0.7143	Intermediate Similarity	NPC97736
0.7143	Intermediate Similarity	NPC50228
0.7143	Intermediate Similarity	NPC67099
0.7111	Intermediate Similarity	NPC86412
0.7111	Intermediate Similarity	NPC192065
0.7111	Intermediate Similarity	NPC293908
0.7111	Intermediate Similarity	NPC325034
0.7111	Intermediate Similarity	NPC66052
0.7037	Intermediate Similarity	NPC329095
0.7031	Intermediate Similarity	NPC285003
0.7031	Intermediate Similarity	NPC211428
0.7031	Intermediate Similarity	NPC241265
0.6984	Remote Similarity	NPC32148
0.6923	Remote Similarity	NPC53760
0.6923	Remote Similarity	NPC474078
0.6923	Remote Similarity	NPC52268
0.6909	Remote Similarity	NPC320043
0.6909	Remote Similarity	NPC103672
0.6885	Remote Similarity	NPC317651
0.6885	Remote Similarity	NPC258690
0.6852	Remote Similarity	NPC322158
0.6852	Remote Similarity	NPC329128
0.6818	Remote Similarity	NPC185419
0.6818	Remote Similarity	NPC184550
0.6735	Remote Similarity	NPC111882
0.6735	Remote Similarity	NPC88278
0.6735	Remote Similarity	NPC227707
0.6735	Remote Similarity	NPC102981
0.6735	Remote Similarity	NPC99573
0.6716	Remote Similarity	NPC163812
0.6716	Remote Similarity	NPC225748
0.6716	Remote Similarity	NPC308096
0.6716	Remote Similarity	NPC291228
0.6716	Remote Similarity	NPC169085
0.6716	Remote Similarity	NPC39266
0.6716	Remote Similarity	NPC9763
0.6716	Remote Similarity	NPC206823
0.6667	Remote Similarity	NPC471879
0.6618	Remote Similarity	NPC308489
0.6618	Remote Similarity	NPC472174
0.6618	Remote Similarity	NPC166250
0.6618	Remote Similarity	NPC472173
0.6596	Remote Similarity	NPC313405
0.6562	Remote Similarity	NPC129100
0.6562	Remote Similarity	NPC291650
0.6562	Remote Similarity	NPC322801
0.6552	Remote Similarity	NPC326557
0.6515	Remote Similarity	NPC327486
0.6515	Remote Similarity	NPC223174
0.6515	Remote Similarity	NPC327753
0.6481	Remote Similarity	NPC112363
0.6471	Remote Similarity	NPC470660
0.6471	Remote Similarity	NPC470659
0.6471	Remote Similarity	NPC55652
0.6471	Remote Similarity	NPC248427
0.6471	Remote Similarity	NPC132938
0.6462	Remote Similarity	NPC179823
0.6444	Remote Similarity	NPC197207
0.6444	Remote Similarity	NPC149070
0.6444	Remote Similarity	NPC127074
0.6444	Remote Similarity	NPC187058
0.6444	Remote Similarity	NPC182541
0.6429	Remote Similarity	NPC279575
0.6429	Remote Similarity	NPC477350
0.6429	Remote Similarity	NPC326661
0.6429	Remote Similarity	NPC229655
0.6338	Remote Similarity	NPC110813
0.6338	Remote Similarity	NPC188793
0.6338	Remote Similarity	NPC476782
0.6338	Remote Similarity	NPC476783
0.6338	Remote Similarity	NPC216883
0.6338	Remote Similarity	NPC476781
0.6333	Remote Similarity	NPC220922
0.625	Remote Similarity	NPC477323
0.625	Remote Similarity	NPC281563
0.625	Remote Similarity	NPC316807
0.625	Remote Similarity	NPC109887
0.625	Remote Similarity	NPC150557
0.625	Remote Similarity	NPC477326
0.625	Remote Similarity	NPC113745
0.625	Remote Similarity	NPC272841
0.625	Remote Similarity	NPC477325
0.625	Remote Similarity	NPC477320
0.625	Remote Similarity	NPC477329
0.625	Remote Similarity	NPC477330
0.625	Remote Similarity	NPC177343
0.625	Remote Similarity	NPC133377
0.625	Remote Similarity	NPC146380
0.625	Remote Similarity	NPC475425
0.625	Remote Similarity	NPC477328
0.617	Remote Similarity	NPC227267
0.6164	Remote Similarity	NPC85759
0.6164	Remote Similarity	NPC477346
0.6164	Remote Similarity	NPC146992
0.6164	Remote Similarity	NPC294748
0.6164	Remote Similarity	NPC158302
0.6164	Remote Similarity	NPC170595
0.6164	Remote Similarity	NPC22742
0.6164	Remote Similarity	NPC477344
0.6143	Remote Similarity	NPC138273
0.6081	Remote Similarity	NPC163362
0.6081	Remote Similarity	NPC471420
0.6081	Remote Similarity	NPC267592
0.6081	Remote Similarity	NPC127295
0.6081	Remote Similarity	NPC100697

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 NPC282143 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1423
0.1-0.2	5270
0.2-0.3	1779
0.3-0.4	413
0.4-0.5	150
0.5-0.6	54
0.6-0.7	28
0.7-0.8	11
0.8-0.85	3
0.85-0.9	12
0.9-0.95	7
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9333	High Similarity	NPD9000	Phase 3
0.9333	High Similarity	NPD8993	Phase 1
0.9333	High Similarity	NPD8998	Phase 2
0.9333	High Similarity	NPD8999	Phase 3
0.9333	High Similarity	NPD8997	Approved
0.9167	High Similarity	NPD905	Approved
0.9167	High Similarity	NPD904	Phase 3
0.8936	High Similarity	NPD8966	Approved
0.8936	High Similarity	NPD8965	Approved
0.88	High Similarity	NPD890	Clinical (unspecified phase)
0.88	High Similarity	NPD894	Approved
0.88	High Similarity	NPD888	Phase 3
0.88	High Similarity	NPD895	Approved
0.88	High Similarity	NPD891	Phase 3
0.88	High Similarity	NPD892	Phase 3
0.88	High Similarity	NPD887	Approved
0.88	High Similarity	NPD893	Approved
0.88	High Similarity	NPD889	Approved
0.8667	High Similarity	NPD8788	Approved
0.86	High Similarity	NPD2269	Approved
0.8085	Intermediate Similarity	NPD9006	Approved
0.8077	Intermediate Similarity	NPD9035	Clinical (unspecified phase)
0.8077	Intermediate Similarity	NPD9036	Phase 3
0.7963	Intermediate Similarity	NPD2267	Suspended
0.7719	Intermediate Similarity	NPD6123	Approved
0.7551	Intermediate Similarity	NPD9218	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD9219	Approved
0.7458	Intermediate Similarity	NPD847	Phase 1
0.74	Intermediate Similarity	NPD8994	Approved
0.7273	Intermediate Similarity	NPD7346	Approved
0.7193	Intermediate Similarity	NPD369	Approved
0.7143	Intermediate Similarity	NPD8957	Approved
0.7143	Intermediate Similarity	NPD8958	Phase 2
0.7111	Intermediate Similarity	NPD9053	Approved
0.7111	Intermediate Similarity	NPD9052	Approved
0.7111	Intermediate Similarity	NPD9051	Approved
0.7049	Intermediate Similarity	NPD1457	Discontinued
0.6984	Remote Similarity	NPD897	Approved
0.6984	Remote Similarity	NPD896	Approved
0.6984	Remote Similarity	NPD898	Approved
0.6909	Remote Similarity	NPD9050	Approved
0.6909	Remote Similarity	NPD9049	Discontinued
0.6885	Remote Similarity	NPD8961	Approved
0.6735	Remote Similarity	NPD8995	Clinical (unspecified phase)
0.6735	Remote Similarity	NPD8996	Phase 3
0.66	Remote Similarity	NPD8967	Approved
0.6562	Remote Similarity	NPD9031	Approved
0.6562	Remote Similarity	NPD9030	Approved
0.6562	Remote Similarity	NPD9033	Approved
0.6562	Remote Similarity	NPD9032	Approved
0.6552	Remote Similarity	NPD885	Approved
0.6552	Remote Similarity	NPD884	Clinical (unspecified phase)
0.6515	Remote Similarity	NPD9445	Approved
0.6481	Remote Similarity	NPD9139	Approved
0.6471	Remote Similarity	NPD3181	Approved
0.6444	Remote Similarity	NPD8814	Phase 3
0.6333	Remote Similarity	NPD8959	Approved
0.6176	Remote Similarity	NPD7532	Clinical (unspecified phase)
0.6164	Remote Similarity	NPD7329	Approved
0.614	Remote Similarity	NPD1400	Approved
0.614	Remote Similarity	NPD1399	Approved
0.6	Remote Similarity	NPD389	Phase 3
0.6	Remote Similarity	NPD9034	Approved
0.6	Remote Similarity	NPD67	Phase 2
0.5915	Remote Similarity	NPD1811	Approved
0.5915	Remote Similarity	NPD1810	Approved
0.589	Remote Similarity	NPD9434	Approved
0.589	Remote Similarity	NPD9435	Approved
0.5789	Remote Similarity	NPD9061	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD8549	Clinical (unspecified phase)
0.5769	Remote Similarity	NPD361	Discontinued
0.5753	Remote Similarity	NPD372	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD8976	Approved
0.5686	Remote Similarity	NPD8977	Phase 3
0.5614	Remote Similarity	NPD9005	Phase 3
0.5614	Remote Similarity	NPD9003	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD9004	Approved
0.56	Remote Similarity	NPD370	Phase 3

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