Structure

Physi-Chem Properties

Molecular Weight:  179.08
Volume:  158.724
LogP:  -2.261
LogD:  -2.242
LogS:  -0.014
# Rotatable Bonds:  1
TPSA:  116.17
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  1
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.288
Synthetic Accessibility Score:  3.844
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:  -5.262
MDCK Permeability:  0.0003767991147469729
Pgp-inhibitor:  0.001
Pgp-substrate:  0.194
Human Intestinal Absorption (HIA):  0.86
20% Bioavailability (F20%):  0.186
30% Bioavailability (F30%):  0.972

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.249
Plasma Protein Binding (PPB):  11.43506145477295%
Volume Distribution (VD):  0.357
Pgp-substrate:  90.84662628173828%

ADMET: Metabolism

CYP1A2-inhibitor:  0.019
CYP1A2-substrate:  0.037
CYP2C19-inhibitor:  0.021
CYP2C19-substrate:  0.505
CYP2C9-inhibitor:  0.003
CYP2C9-substrate:  0.053
CYP2D6-inhibitor:  0.008
CYP2D6-substrate:  0.141
CYP3A4-inhibitor:  0.007
CYP3A4-substrate:  0.044

ADMET: Excretion

Clearance (CL):  1.78
Half-life (T1/2):  0.863

ADMET: Toxicity

hERG Blockers:  0.073
Human Hepatotoxicity (H-HT):  0.163
Drug-inuced Liver Injury (DILI):  0.043
AMES Toxicity:  0.436
Rat Oral Acute Toxicity:  0.078
Maximum Recommended Daily Dose:  0.003
Skin Sensitization:  0.209
Carcinogencity:  0.022
Eye Corrosion:  0.135
Eye Irritation:  0.1
Respiratory Toxicity:  0.121

Download Data

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

  Natural Product: NPC322801

Natural Product ID:  NPC322801
Common Name*:   2-Amino-2-Deoxy-D-Glucose
IUPAC Name:   (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Synonyms:  
Standard InCHIKey:  MSWZFWKMSRAUBD-IVMDWMLBSA-N
Standard InCHI:  InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
SMILES:  C(C1C(C(C(C(O1)O)N)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL493287
PubChem CID:   439213
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0001540] Monosaccharides
            • [CHEMONTID:0001498] Hexoses

*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
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1016/0006-291X(79)91731-5]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. DOI[10.1093/emboj/18.8.2021]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1172/JCI16309]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. DOI[10.1371/journal.pone.0115359]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[10557354]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1091286]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[10977898]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1100617]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11034610]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11419736]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[11530998]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11745165]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[11750815]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1175644]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12369847]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12391014]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12467448]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[12805358]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12812989]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12840027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[12878451]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. ChEBI[131529]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13610867]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[13831814]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[14973046]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15031653]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15084647]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1521032]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15230696]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15292242]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[15314235]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[15610037]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16112079]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[1644759]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[16630633]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[16770722]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[1687010]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[170247]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17116739]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17190852]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[17765195]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[17875433]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[179975]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18311922]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18544912]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[18799520]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19026742]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19425150]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19514719]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[19561621]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[19961175]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20506249]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20601097]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. urine n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. faeces n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. bile n.a. PMID[20708442]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[20876113]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21437340]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[21798258]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[21988831]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22289691]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[2268561]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[22711758]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[22855027]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23315938]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23537328]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[23676670]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23717534]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23752203]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23810710]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23811455]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23868375]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[23919613]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24101735]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[241475]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24206068]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24399466]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24494566]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24558969]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24783849]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[24816727]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24831709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24939187]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24966042]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[24967680]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25114169]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25181601]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25293588]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[2543976]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[25644343]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[25867074]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26195826]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[26236990]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26337258]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26670289]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[26826371]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[27471436]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[29897754]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[30302998]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[3179836]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[318639]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[3283102]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[347637]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[398096]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[4696527]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4877125]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4879561]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[4908789]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[5332408]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[5432584]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6102982]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6121420]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6284709]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[6338507]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[6780563]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7042909]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[7601837]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8600370]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[8852895]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[8987136]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9192820]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[9470222]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. PMID[9800648]
NPO20338 Mus musculus Species Muridae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO730 Escherichia coli Species Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO20338 Mus musculus Species Muridae 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Inhibition = 13.9 % PMID[482344]
NPT4383 Uncleic Acid Ribosomal RNA A-site Kd ~ 1000000.0 nM PMID[482339]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1208.0 Karmen PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5.45 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.57 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2.33 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 6.31 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 26.31 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5.78 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 13.83 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.98 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 7280.0 Karmen PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.94 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 43.9 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 36.2 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 11.1 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 11.5 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.9 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2516.0 Karmen PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 5.6 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 37.8 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 35.6 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.6 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 7.1 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.8 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 7.0 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 173.7 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 166.3 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 59.6 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 18480.0 Karmen PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 67.2 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 12.4 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.06 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.13 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.18 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.9 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.42 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.65 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.16 nmol/g tissue PMID[482340]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 52.3 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 124.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 517.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 793.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 2560.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 25.8 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 49.7 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 295.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 426.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1519.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1571.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1137.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1118.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1104.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 978.0 nmol/g PMID[482341]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 15.17 % PMID[482343]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 16.12 % PMID[482343]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 21.61 % PMID[482343]
NPT2 Others Unspecified FC = 2.0 n.a. PMID[482345]
NPT2 Others Unspecified Activity = 19.0 % PMID[482345]
NPT27 Others Unspecified Activity = 56.0 % PMID[482345]
NPT2 Others Unspecified FC = 4.7 n.a. PMID[482345]
NPT2 Others Unspecified Activity = 3.4 % PMID[482345]
NPT27 Others Unspecified Activity = 88.0 % PMID[482345]
NPT2 Others Unspecified FC = 5.1 n.a. PMID[482345]
NPT2 Others Unspecified Activity = 0.8 % PMID[482345]
NPT27 Others Unspecified Activity = 106.0 % PMID[482345]
NPT5271 Tissue Cartilage Bos taurus Inhibition = 19.0 % PMID[482354]
NPT5271 Tissue Cartilage Bos taurus Inhibition = 3.4 % PMID[482354]
NPT5271 Tissue Cartilage Bos taurus Inhibition = 0.8 % PMID[482354]
NPT27 Others Unspecified Activity = 56.0 % PMID[482354]
NPT27 Others Unspecified Activity = 88.0 % PMID[482354]
NPT27 Others Unspecified Activity = 106.0 % PMID[482354]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 10.3 % PMID[482354]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 14.1 % PMID[482354]
NPT27 Others Unspecified Activity = 106.7 % PMID[482354]
NPT27 Others Unspecified Activity = 85.3 % PMID[482354]
NPT5271 Tissue Cartilage Bos taurus FC = 2.0 n.a. PMID[482354]
NPT5329 Organism Poria Poria GI = 25.9 % PMID[482355]
NPT834 Organism Trametes versicolor Trametes versicolor GI = 11.0 % PMID[482355]
NPT5329 Organism Poria Poria GI = 10.2 % PMID[482355]
NPT834 Organism Trametes versicolor Trametes versicolor GI = 0.0 % PMID[482355]
NPT2 Others Unspecified FC = 1.2 n.a. PMID[482356]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.1709 n.a. PMID[482358]
NPT22070 SINGLE PROTEIN Fibrinogen C domain-containing protein 1 Homo sapiens Inhibition < 50.0 % PMID[482359]

☑ 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 NPC322801 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC129100
1.0 High Similarity NPC291650
0.8382 Intermediate Similarity NPC223174
0.8382 Intermediate Similarity NPC327753
0.8382 Intermediate Similarity NPC327486
0.8356 Intermediate Similarity NPC318258
0.8133 Intermediate Similarity NPC315969
0.8026 Intermediate Similarity NPC263058
0.7867 Intermediate Similarity NPC70574
0.7867 Intermediate Similarity NPC83248
0.7867 Intermediate Similarity NPC100204
0.7792 Intermediate Similarity NPC165119
0.7733 Intermediate Similarity NPC98750
0.7662 Intermediate Similarity NPC36927
0.7662 Intermediate Similarity NPC271772
0.7625 Intermediate Similarity NPC313552
0.76 Intermediate Similarity NPC314772
0.76 Intermediate Similarity NPC314968
0.7536 Intermediate Similarity NPC315980
0.7531 Intermediate Similarity NPC314408
0.7531 Intermediate Similarity NPC477060
0.7531 Intermediate Similarity NPC43850
0.7531 Intermediate Similarity NPC314007
0.7531 Intermediate Similarity NPC123746
0.7531 Intermediate Similarity NPC214376
0.7531 Intermediate Similarity NPC470282
0.75 Intermediate Similarity NPC316807
0.7407 Intermediate Similarity NPC306838
0.7353 Intermediate Similarity NPC150680
0.7353 Intermediate Similarity NPC218150
0.7353 Intermediate Similarity NPC2432
0.7353 Intermediate Similarity NPC306462
0.7353 Intermediate Similarity NPC22774
0.7353 Intermediate Similarity NPC69669
0.7349 Intermediate Similarity NPC176381
0.7349 Intermediate Similarity NPC195969
0.7143 Intermediate Similarity NPC198341
0.7143 Intermediate Similarity NPC471780
0.7143 Intermediate Similarity NPC471892
0.7143 Intermediate Similarity NPC75435
0.7143 Intermediate Similarity NPC223386
0.7143 Intermediate Similarity NPC142290
0.7093 Intermediate Similarity NPC315334
0.7073 Intermediate Similarity NPC83839
0.7051 Intermediate Similarity NPC150557
0.7042 Intermediate Similarity NPC303798
0.7042 Intermediate Similarity NPC286851
0.7027 Intermediate Similarity NPC285014
0.7027 Intermediate Similarity NPC28959
0.7027 Intermediate Similarity NPC137554
0.7027 Intermediate Similarity NPC299603
0.7027 Intermediate Similarity NPC255535
0.6951 Remote Similarity NPC125253
0.6951 Remote Similarity NPC253975
0.6951 Remote Similarity NPC192025
0.6932 Remote Similarity NPC330590
0.6912 Remote Similarity NPC143809
0.6912 Remote Similarity NPC290106
0.6912 Remote Similarity NPC76726
0.6912 Remote Similarity NPC193593
0.6885 Remote Similarity NPC255377
0.6885 Remote Similarity NPC285364
0.6885 Remote Similarity NPC289758
0.6885 Remote Similarity NPC176017
0.6885 Remote Similarity NPC69445
0.6885 Remote Similarity NPC73906
0.6885 Remote Similarity NPC199857
0.6885 Remote Similarity NPC165846
0.6885 Remote Similarity NPC21209
0.6885 Remote Similarity NPC92246
0.6875 Remote Similarity NPC471420
0.6849 Remote Similarity NPC471418
0.6806 Remote Similarity NPC473952
0.6806 Remote Similarity NPC69798
0.6806 Remote Similarity NPC101746
0.6806 Remote Similarity NPC77191
0.6806 Remote Similarity NPC116377
0.6774 Remote Similarity NPC321087
0.6774 Remote Similarity NPC277475
0.6757 Remote Similarity NPC268922
0.6714 Remote Similarity NPC8087
0.6714 Remote Similarity NPC62507
0.6667 Remote Similarity NPC170172
0.6667 Remote Similarity NPC14144
0.663 Remote Similarity NPC471628
0.663 Remote Similarity NPC315036
0.663 Remote Similarity NPC56298
0.6628 Remote Similarity NPC470284
0.662 Remote Similarity NPC17455
0.6591 Remote Similarity NPC328646
0.6579 Remote Similarity NPC476696
0.6579 Remote Similarity NPC476695
0.6579 Remote Similarity NPC476694
0.6562 Remote Similarity NPC42503
0.6562 Remote Similarity NPC299781
0.6562 Remote Similarity NPC282143
0.6562 Remote Similarity NPC157193
0.6557 Remote Similarity NPC320240
0.6557 Remote Similarity NPC70756
0.6522 Remote Similarity NPC204709
0.6479 Remote Similarity NPC30126
0.6479 Remote Similarity NPC57846
0.6479 Remote Similarity NPC474014
0.6462 Remote Similarity NPC323574
0.6456 Remote Similarity NPC244539
0.6447 Remote Similarity NPC473710
0.6447 Remote Similarity NPC475694
0.6438 Remote Similarity NPC474928
0.6421 Remote Similarity NPC221148
0.6404 Remote Similarity NPC208537
0.6404 Remote Similarity NPC270005
0.6393 Remote Similarity NPC291502
0.6393 Remote Similarity NPC317182
0.6393 Remote Similarity NPC298699
0.6393 Remote Similarity NPC134252
0.6393 Remote Similarity NPC213159
0.6393 Remote Similarity NPC86191
0.6377 Remote Similarity NPC8979
0.6375 Remote Similarity NPC313762
0.6364 Remote Similarity NPC124963
0.6364 Remote Similarity NPC326533
0.6364 Remote Similarity NPC23134
0.6364 Remote Similarity NPC233726
0.6353 Remote Similarity NPC476523
0.6338 Remote Similarity NPC143326
0.6301 Remote Similarity NPC471419
0.6301 Remote Similarity NPC163134
0.6282 Remote Similarity NPC474468
0.6264 Remote Similarity NPC470283
0.625 Remote Similarity NPC292345
0.6224 Remote Similarity NPC317534
0.6184 Remote Similarity NPC171850
0.6184 Remote Similarity NPC34291
0.6184 Remote Similarity NPC126664
0.6176 Remote Similarity NPC246558
0.6176 Remote Similarity NPC130683
0.6176 Remote Similarity NPC317501
0.6176 Remote Similarity NPC165198
0.6176 Remote Similarity NPC107914
0.6176 Remote Similarity NPC157514
0.6176 Remote Similarity NPC317626
0.6176 Remote Similarity NPC67660
0.6176 Remote Similarity NPC89145
0.6176 Remote Similarity NPC323361
0.6176 Remote Similarity NPC58629
0.6176 Remote Similarity NPC145112
0.6176 Remote Similarity NPC269166
0.6176 Remote Similarity NPC242073
0.6176 Remote Similarity NPC314821
0.6143 Remote Similarity NPC10262
0.6143 Remote Similarity NPC65832
0.6143 Remote Similarity NPC311668
0.6087 Remote Similarity NPC303727
0.6066 Remote Similarity NPC266553
0.604 Remote Similarity NPC121479
0.604 Remote Similarity NPC57436
0.6032 Remote Similarity NPC29721
0.5974 Remote Similarity NPC316445
0.5957 Remote Similarity NPC160066
0.5915 Remote Similarity NPC148424
0.589 Remote Similarity NPC68974
0.5882 Remote Similarity NPC219340
0.5876 Remote Similarity NPC42320
0.5876 Remote Similarity NPC188453
0.5873 Remote Similarity NPC320189
0.587 Remote Similarity NPC61894
0.587 Remote Similarity NPC475603
0.5867 Remote Similarity NPC106216
0.5867 Remote Similarity NPC88898
0.5865 Remote Similarity NPC241597
0.5833 Remote Similarity NPC472025
0.5833 Remote Similarity NPC219040
0.5833 Remote Similarity NPC315170
0.5797 Remote Similarity NPC123814
0.5789 Remote Similarity NPC233034
0.5765 Remote Similarity NPC314762
0.5758 Remote Similarity NPC314398
0.5758 Remote Similarity NPC252918
0.5758 Remote Similarity NPC239705
0.5758 Remote Similarity NPC314413
0.5758 Remote Similarity NPC230789
0.5755 Remote Similarity NPC313813
0.5753 Remote Similarity NPC322855
0.5753 Remote Similarity NPC290179
0.5753 Remote Similarity NPC320032
0.5753 Remote Similarity NPC317023
0.5753 Remote Similarity NPC233364
0.5753 Remote Similarity NPC34877
0.5753 Remote Similarity NPC471421
0.573 Remote Similarity NPC469363
0.5714 Remote Similarity NPC272396
0.57 Remote Similarity NPC322449
0.57 Remote Similarity NPC92874
0.57 Remote Similarity NPC62845
0.57 Remote Similarity NPC166242
0.57 Remote Similarity NPC189854
0.5696 Remote Similarity NPC223893
0.5694 Remote Similarity NPC293551
0.5672 Remote Similarity NPC29222
0.5672 Remote Similarity NPC96966

  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 NPC322801 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD9031 Approved
1.0 High Similarity NPD9032 Approved
1.0 High Similarity NPD9033 Approved
1.0 High Similarity NPD9030 Approved
0.9104 High Similarity NPD9034 Approved
0.9104 High Similarity NPD67 Phase 2
0.8382 Intermediate Similarity NPD9445 Approved
0.7625 Intermediate Similarity NPD3200 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD9435 Approved
0.76 Intermediate Similarity NPD9434 Approved
0.7531 Intermediate Similarity NPD3201 Approved
0.7531 Intermediate Similarity NPD3208 Approved
0.7531 Intermediate Similarity NPD3207 Approved
0.7531 Intermediate Similarity NPD3202 Approved
0.7531 Intermediate Similarity NPD3203 Approved
0.7531 Intermediate Similarity NPD2698 Approved
0.7531 Intermediate Similarity NPD3209 Approved
0.7353 Intermediate Similarity NPD9029 Phase 3
0.7353 Intermediate Similarity NPD9027 Phase 3
0.7353 Intermediate Similarity NPD9028 Phase 2
0.7353 Intermediate Similarity NPD9026 Phase 2
0.7349 Intermediate Similarity NPD5794 Approved
0.7349 Intermediate Similarity NPD5797 Approved
0.7349 Intermediate Similarity NPD5795 Approved
0.7349 Intermediate Similarity NPD5796 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD5798 Approved
0.7013 Intermediate Similarity NPD372 Clinical (unspecified phase)
0.6941 Remote Similarity NPD3716 Discontinued
0.6932 Remote Similarity NPD5381 Approved
0.6932 Remote Similarity NPD5378 Approved
0.6932 Remote Similarity NPD5377 Approved
0.6885 Remote Similarity NPD8998 Phase 2
0.6885 Remote Similarity NPD8993 Phase 1
0.6885 Remote Similarity NPD8999 Phase 3
0.6885 Remote Similarity NPD8997 Approved
0.6885 Remote Similarity NPD9000 Phase 3
0.6854 Remote Similarity NPD6428 Approved
0.6812 Remote Similarity NPD9239 Approved
0.6812 Remote Similarity NPD9240 Approved
0.6778 Remote Similarity NPD881 Approved
0.6778 Remote Similarity NPD4282 Approved
0.6667 Remote Similarity NPD8965 Approved
0.6667 Remote Similarity NPD8966 Approved
0.663 Remote Similarity NPD4838 Approved
0.663 Remote Similarity NPD4835 Approved
0.663 Remote Similarity NPD4837 Approved
0.663 Remote Similarity NPD4836 Approved
0.6623 Remote Similarity NPD389 Phase 3
0.6571 Remote Similarity NPD9455 Approved
0.6479 Remote Similarity NPD393 Approved
0.6421 Remote Similarity NPD1450 Approved
0.6421 Remote Similarity NPD1449 Approved
0.6421 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6393 Remote Similarity NPD8788 Approved
0.6364 Remote Similarity NPD905 Approved
0.6364 Remote Similarity NPD904 Phase 3
0.6354 Remote Similarity NPD2700 Approved
0.6333 Remote Similarity NPD1446 Phase 3
0.6333 Remote Similarity NPD1447 Phase 3
0.6322 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6289 Remote Similarity NPD5376 Approved
0.625 Remote Similarity NPD618 Clinical (unspecified phase)
0.6216 Remote Similarity NPD1457 Discontinued
0.6184 Remote Similarity NPD9443 Clinical (unspecified phase)
0.6176 Remote Similarity NPD895 Approved
0.6176 Remote Similarity NPD9035 Clinical (unspecified phase)
0.6176 Remote Similarity NPD894 Approved
0.6176 Remote Similarity NPD893 Approved
0.6176 Remote Similarity NPD889 Approved
0.6176 Remote Similarity NPD891 Phase 3
0.6176 Remote Similarity NPD9036 Phase 3
0.6176 Remote Similarity NPD892 Phase 3
0.6176 Remote Similarity NPD887 Approved
0.6176 Remote Similarity NPD890 Clinical (unspecified phase)
0.6176 Remote Similarity NPD888 Phase 3
0.6163 Remote Similarity NPD361 Discontinued
0.6118 Remote Similarity NPD883 Phase 2
0.6118 Remote Similarity NPD882 Phase 2
0.61 Remote Similarity NPD6941 Approved
0.604 Remote Similarity NPD35 Approved
0.604 Remote Similarity NPD4833 Approved
0.6032 Remote Similarity NPD9006 Approved
0.6029 Remote Similarity NPD2269 Approved
0.6027 Remote Similarity NPD9022 Phase 2
0.6027 Remote Similarity NPD9024 Phase 2
0.6 Remote Similarity NPD2255 Approved
0.598 Remote Similarity NPD2690 Discontinued
0.5882 Remote Similarity NPD8087 Discontinued
0.5867 Remote Similarity NPD9211 Clinical (unspecified phase)
0.5865 Remote Similarity NPD3731 Phase 3
0.5816 Remote Similarity NPD7140 Approved
0.5816 Remote Similarity NPD7139 Approved
0.5816 Remote Similarity NPD7141 Clinical (unspecified phase)
0.581 Remote Similarity NPD3204 Clinical (unspecified phase)
0.5797 Remote Similarity NPD3215 Phase 1
0.5789 Remote Similarity NPD9440 Discontinued
0.5769 Remote Similarity NPD9444 Discontinued
0.5758 Remote Similarity NPD1407 Approved
0.5755 Remote Similarity NPD4830 Approved
0.5755 Remote Similarity NPD4832 Approved
0.5755 Remote Similarity NPD4831 Approved
0.573 Remote Similarity NPD394 Phase 3
0.5679 Remote Similarity NPD6704 Discontinued
0.5619 Remote Similarity NPD6429 Approved
0.5619 Remote Similarity NPD6430 Approved
0.5618 Remote Similarity NPD9401 Discovery
0.5606 Remote Similarity NPD8994 Approved
0.56 Remote Similarity NPD6123 Approved

  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