| Molecular Weight: | 192.03 |
| Volume: | 165.955 |
| LogP: | -0.577 |
| LogD: | -0.481 |
| LogS: | -0.155 |
| # Rotatable Bonds: | 5 |
| TPSA: | 132.13 |
| # H-Bond Aceptor: | 7 |
| # H-Bond Donor: | 4 |
| # Rings: | 0 |
| # Heavy Atoms: | 7 |
| QED Drug-Likeness Score: | 0.427 |
| Synthetic Accessibility Score: | 2.452 |
| Fsp3: | 0.5 |
| Lipinski Rule-of-5: | Accepted |
| Pfizer Rule: | Accepted |
| GSK Rule: | Accepted |
| BMS Rule: | 1 |
| Golden Triangle Rule: | Rejected |
| Chelating Alert: | 0 |
| PAINS Alert: | 0 |
| Caco-2 Permeability: | -6.1 |
| MDCK Permeability: | 0.0038863287772983313 |
| Pgp-inhibitor: | 0.0 |
| Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.398 |
| 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.004 |
| Blood-Brain-Barrier Penetration (BBB): | 0.067 |
| Plasma Protein Binding (PPB): | 17.32428741455078% |
| Volume Distribution (VD): | 0.379 |
| Pgp-substrate: | 69.8208236694336% |
| CYP1A2-inhibitor: | 0.005 |
| CYP1A2-substrate: | 0.026 |
| CYP2C19-inhibitor: | 0.021 |
| CYP2C19-substrate: | 0.034 |
| CYP2C9-inhibitor: | 0.018 |
| CYP2C9-substrate: | 0.096 |
| CYP2D6-inhibitor: | 0.007 |
| CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.028 |
| CYP3A4-substrate: | 0.002 |
| Clearance (CL): | 1.287 |
| Half-life (T1/2): | 0.812 |
| hERG Blockers: | 0.002 |
| Human Hepatotoxicity (H-HT): | 0.124 |
| Drug-inuced Liver Injury (DILI): | 0.708 |
| AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.001 |
| Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.229 |
| Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.989 |
| Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.018 |
Natural Product: NPC293378| Natural Product ID: | NPC293378 |
| Common Name*: | Citric Acid |
| IUPAC Name: | 2-hydroxypropane-1,2,3-tricarboxylic acid |
| Synonyms: | Citric Acid; E330; Urologic G |
| Standard InCHIKey: | KRKNYBCHXYNGOX-UHFFFAOYSA-N |
| Standard InCHI: | InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) |
| SMILES: | OC(=O)C(CC(=O)O)(CC(=O)O)O |
| Synthetic Gene Cluster: | n.a. |
| ChEMBL Identifier: | CHEMBL1261 |
| PubChem CID: |
311 19782904 88113319 |
| Chemical Classification**: |
|
*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 |
|---|---|---|---|---|---|---|---|---|
| NPO11578 | NPC293378 | n.a. | Flowers | 0.20 ± 0.02 | n.a. | n.a. | % | DOI[10.1007/s11130-020-00822-2] |
| NPO24421 | NPC293378 | n.a. | Flowers | 0.19 ± 0.01 | n.a. | n.a. | % | DOI[10.1007/s11130-020-00822-2] |
| NPO3286 | NPC293378 | n.a. | Flowers | 0.27 ± 0.01 | n.a. | n.a. | % | DOI[10.1007/s11130-020-00822-2] |
| NPO3506 | NPC293378 | n.a. | Flowers | 1.92 ± 0.04 | n.a. | n.a. | % | DOI[10.1007/s11130-020-00822-2] |
| NPO7269 | NPC293378 | dried pomace fractions | Fruits | 48.9-94.2 | n.a. | n.a. | mg/100g of DM | DOI[10.1016/j.indcrop.2013.08.051] |
| NPO7269 | NPC293378 | n.a. | Fruits | 0.18-0.25 | n.a. | n.a. | g/100g | DOI[10.3136/NSKKK.48.606] |
| NPO7269 | NPC293378 | n.a. | Fruits | 0.7-1.3 | n.a. | n.a. | g/kg | DOI[10.17221/540/2012-CJFS] |
| NPO7269 | NPC293378 | n.a. | Fruits | 0.584-2.399 | n.a. | n.a. | g/L |
PMID[31619015] |
| NPO7269 | NPC293378 | n.a. | Fruits | 0.72-2.55 | n.a. | n.a. | g/L | DOI[10.1007/s00217-015-2561-4] |
| NPO7269 | NPC293378 | n.a. | Fruits | 10.5 | n.a. | n.a. | g/L extract | DOI[10.1016/j.foodchem.2010.05.061] |
| NPO2300 | NPC293378 | n.a. | Fruits | 1217 | n.a. | n.a. | mg/100g of FW | DOI[10.1021/jf00016a013] |
| NPO2300 | NPC293378 | n.a. | Fruits | 460 | n.a. | n.a. | mg/100g of FW |
PMID[23394984] |
| NPO2300 | NPC293378 | n.a. | Fruits | 490 | n.a. | n.a. | mg/100g of FW |
PMID[23394984] |
| NPO2300 | NPC293378 | n.a. | Fruits | 1056 | n.a. | n.a. | mg/100g of FW |
PMID[23394984] |
☑ 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 |
|---|---|---|---|---|---|---|---|---|
| NPT36 | Individual Protein | Tyrosine-protein kinase SRC | Homo sapiens | IC50 | > | 40000000.0 | nM | PMID[545566] |
| NPT5786 | Individual Protein | 3-dehydroquinate dehydratase | Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori) | Kd | = | 2500.0 | nM | PMID[545568] |
| NPT5787 | Individual Protein | 3-dehydroquinate dehydratase | Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) | Kd | = | 7300.0 | nM | PMID[545568] |
| NPT5788 | Individual Protein | 3-dehydroquinate dehydratase | Mycobacterium tuberculosis | Inhibition | < | 10.0 | % | PMID[545568] |
| NPT5789 | Individual Protein | Beta-lactamase | Bacillus licheniformis | Ki | = | 490000.0 | nM | PMID[545571] |
| NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 39810.7 | nM | PMID[545574] |
| NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 63095.7 | nM | PMID[545574] |
| NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 79432.8 | nM | PMID[545574] |
| NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 50118.7 | nM | PMID[545574] |
| NPT347 | Cell Line | Lymphoblastoid cells | Homo sapiens | Potency | = | 25118.9 | nM | PMID[545574] |
| NPT532 | Individual Protein | Lysine-specific demethylase 4A | Homo sapiens | Potency | n.a. | 79432.8 | nM | PMID[545576] |
| NPT46 | Individual Protein | Thyroid hormone receptor beta-1 | Homo sapiens | Potency | n.a. | 2.0 | nM | PMID[545577] |
| NPT249 | Individual Protein | Glucocorticoid receptor | Homo sapiens | Potency | n.a. | 316.2 | nM | PMID[545574] |
| NPT249 | Individual Protein | Glucocorticoid receptor | Homo sapiens | Potency | n.a. | 14125.4 | nM | PMID[545577] |
| NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[545574] |
| NPT540 | Individual Protein | Bile acid receptor FXR | Homo sapiens | Potency | n.a. | 4.5 | nM | PMID[545577] |
| NPT622 | Individual Protein | Solute carrier organic anion transporter family member 2B1 | Homo sapiens | Activity | = | 97.7 | % | PMID[545579] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 54482.7 | nM | PMID[545577] |
| NPT4405 | Individual Protein | Hepatocyte nuclear factor 4-alpha | Homo sapiens | IC50 | n.a. | 39869.0 | nM | PMID[545576] |
| NPT4406 | Individual Protein | Perilipin-1 | Homo sapiens | IC50 | n.a. | 3708.0 | nM | PMID[545576] |
| NPT1510 | Individual Protein | Alpha-ketoglutarate-dependent dioxygenase FTO | Homo sapiens | IC50 | = | 300000.0 | nM | PMID[545582] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 24336.5 | nM | PMID[545577] |
| NPT5790 | Individual Protein | RNA demethylase ALKBH5 | Homo sapiens | IC50 | = | 488000.0 | nM | PMID[545583] |
| NPT27 | Others | Unspecified | Binding energy | = | 5.0 | kCal mol-1 | PMID[545565] | |
| NPT945 | Individual Protein | ATP-citrate synthase | Rattus norvegicus | Relative Vmax | = | 1.0 | n.a. | PMID[545567] |
| NPT945 | Individual Protein | ATP-citrate synthase | Rattus norvegicus | Km | = | 110000.0 | nM | PMID[545567] |
| NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 47.3 | % | PMID[545569] |
| NPT140 | Organism | Artemia | Artemia | LC50 | = | 50.0 | ppm | PMID[545569] |
| NPT2 | Others | Unspecified | Ki | = | 490000.0 | nM | PMID[545570] | |
| NPT2 | Others | Unspecified | Ki | = | 730000.0 | nM | PMID[545570] | |
| NPT664 | Protein Family | Histone deacetylase | Homo sapiens | Activity | = | 100.0 | % | PMID[545572] |
| NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[545574] |
| NPT99 | Individual Protein | Peroxisome proliferator-activated receptor gamma | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[545574] |
| NPT2 | Others | Unspecified | IC50 | n.a. | 5632.0 | nM | PMID[545576] | |
| NPT2 | Others | Unspecified | IC50 | n.a. | 3545.0 | nM | PMID[545576] | |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 0.074 | ug.mL-1 | PMID[545580] |
| NPT35 | Others | n.a. | IC50 | = | 300000.0 | nM | PMID[545584] | |
| NPT2 | Others | Unspecified | INH | = | 1.0 | mM | PMID[545585] | |
| NPT2 | Others | Unspecified | Inhibition | = | 40.0 | % | PMID[545585] | |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALT | = | 54.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALB | = | 42000.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALP | = | 442.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | AST | = | 93.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BUN | = | 133.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CO2 | = | 23000000.0 | nM | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHLORIDE | = | 102.33 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHOL | = | 856.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CK | = | 514.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CREAT | = | 1.8 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | GLUC | = | 1843.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LDH | = | 173.0 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LIPASE | = | 9.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PHOS | = | 127.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | POTASSIUM | = | 6.46 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | SODIUM | = | 146.53 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BILI | = | 2.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PROT | = | 59700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | URATE | = | 25.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BASO | = | 0.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | EOS | = | 0.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYM | = | 12691.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONO | = | 367.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTSG | = | 908.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BASOLE | = | 0.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | EOSLE | = | 0.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBC | = | 5830000.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HCT | = | 37.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HGB | = | 146700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | WBC | = | 13970.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYMLE | = | 91.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCH | = | 25.17 | pg | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCHC | = | 396700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCV | = | 63.43 | fL | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONOLE | = | 2.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTLE | = | 6.33 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBCNUC | = | 0.0 | /100WBC | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PLAT | = | 1121330.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALT | = | 48.0 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALP | = | 374.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | AST | = | 80.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BUN | = | 180.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHLORIDE | = | 103.67 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHOL | = | 770.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CK | = | 316.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | GLUC | = | 1543.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LDH | = | 396.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LIPASE | = | 10.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PHOS | = | 135.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | POTASSIUM | = | 6.74 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | SODIUM | = | 147.27 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PROT | = | 60300.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | URATE | = | 14.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYM | = | 16594.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONO | = | 186.67 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTSG | = | 1885.67 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBC | = | 5640000.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HCT | = | 37.07 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HGB | = | 146300.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | WBC | = | 18670.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYMLE | = | 88.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCH | = | 25.97 | pg | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCHC | = | 394700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCV | = | 65.7 | fL | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONOLE | = | 1.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTLE | = | 10.33 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PLAT | = | 1295330.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALT | = | 49.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALB | = | 41700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALP | = | 428.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | AST | = | 78.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BUN | = | 156.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CO2 | = | 26670000.0 | nM | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHLORIDE | = | 103.0 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHOL | = | 703.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CK | = | 223.0 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CREAT | = | 2.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | GLUC | = | 1550.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LDH | = | 102.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PHOS | = | 126.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | POTASSIUM | = | 6.48 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | SODIUM | = | 145.77 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PROT | = | 55300.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | URATE | = | 13.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYM | = | 12922.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONO | = | 727.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTSG | = | 1850.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBC | = | 5420000.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HCT | = | 33.17 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HGB | = | 133000.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | WBC | = | 15500.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYMLE | = | 83.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCH | = | 24.53 | pg | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCHC | = | 401000.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCV | = | 61.2 | fL | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONOLE | = | 4.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTLE | = | 11.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PLAT | = | 1290670.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALT | = | 50.0 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | ALP | = | 416.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | AST | = | 71.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BUN | = | 166.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CO2 | = | 23670000.0 | nM | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CHLORIDE | = | 102.0 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | CK | = | 254.67 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | GLUC | = | 1510.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LDH | = | 91.33 | U.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PHOS | = | 130.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | POTASSIUM | = | 6.54 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | SODIUM | = | 144.77 | mEq.L-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | BILI | = | 2.3 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PROT | = | 59300.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | URATE | = | 15.7 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | EOS | = | 62.33 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYM | = | 16836.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONO | = | 0.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTSG | = | 2301.67 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | EOSLE | = | 0.33 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBC | = | 5650000.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HCT | = | 36.43 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | HGB | = | 143700.0 | ug.mL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | WBC | = | 19200.0 | cells.uL-1 | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LYMLE | = | 87.67 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCH | = | 25.5 | pg | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MCV | = | 64.63 | fL | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | MONOLE | = | 0.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | NEUTLE | = | 12.0 | % | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | RBCNUC | = | 1.0 | /100WBC | PMID[545586] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | PLAT | = | 1284330.0 | cells.uL-1 | PMID[545586] |
| NPT19 | Organism | Escherichia coli | Escherichia coli | IZ | = | 10.67 | mm | PMID[545587] |
| NPT314 | Organism | Bacillus cereus | Bacillus cereus | IZ | = | 0.0 | mm | PMID[545587] |
| NPT314 | Organism | Bacillus cereus | Bacillus cereus | IZ | = | 10.0 | mm | PMID[545587] |
| NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | IZ | = | 9.33 | mm | PMID[545587] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | IZ | = | 10.67 | mm | PMID[545587] |
| NPT35 | Others | n.a. | LogP | = | -1.7 | n.a. | PMID[545588] | |
| NPT35 | Others | n.a. | K | = | 1600.0 | /M | PMID[545589] | |
| NPT35 | Others | n.a. | K | = | 1000.0 | /M | PMID[545589] | |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 46.04 | % | PMID[545590] |
| NPT22599 | SINGLE PROTEIN | Prolyl 4-hydroxylase | Paramecium bursaria Chlorella virus 1 | IC50 | = | 212600.0 | nM | PMID[545591] |
| NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 9.131 | % | PMID[545592] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -0.09 | % | PMID[545593] |
| NPT23196 | SINGLE PROTEIN | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | Homo sapiens | Activity | = | 21.4 | % | PMID[545594] |
| NPT23196 | SINGLE PROTEIN | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase | Homo sapiens | Activity | = | 78.6 | % | PMID[545594] |
| NPT2 | Others | Unspecified | Potency | n.a. | 277.5 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 7 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 379 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 2775.1 | nM | PubChem BioAssay data set | |
| NPT27688 | SINGLE PROTEIN | Ribonuclease T | Escherichia coli (strain K12) | INH | = | 1.0 | mM | PMID[545585] |
| NPT27689 | SINGLE PROTEIN | Cell death-related nuclease 4 | Caenorhabditis elegans | INH | >= | 1.0 | mM | PMID[545585] |
☑ 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 NPASSTop-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 NPC293378 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 |
|---|---|---|
| 0.9184 | High Similarity | NPC65985 |
| 0.9 | High Similarity | NPC6883 |
| 0.8824 | High Similarity | NPC60830 |
| 0.8824 | High Similarity | NPC68743 |
| 0.88 | High Similarity | NPC19676 |
| 0.88 | High Similarity | NPC323401 |
| 0.8654 | High Similarity | NPC198377 |
| 0.8333 | Intermediate Similarity | NPC179624 |
| 0.8261 | Intermediate Similarity | NPC310220 |
| 0.8148 | Intermediate Similarity | NPC61567 |
| 0.7826 | Intermediate Similarity | NPC240109 |
| 0.7551 | Intermediate Similarity | NPC38891 |
| 0.7551 | Intermediate Similarity | NPC242655 |
| 0.7391 | Intermediate Similarity | NPC128713 |
| 0.7377 | Intermediate Similarity | NPC241949 |
| 0.7222 | Intermediate Similarity | NPC277878 |
| 0.7091 | Intermediate Similarity | NPC196612 |
| 0.6939 | Remote Similarity | NPC24751 |
| 0.6939 | Remote Similarity | NPC121018 |
| 0.6939 | Remote Similarity | NPC192402 |
| 0.6939 | Remote Similarity | NPC19044 |
| 0.6939 | Remote Similarity | NPC35661 |
| 0.6939 | Remote Similarity | NPC100742 |
| 0.6939 | Remote Similarity | NPC97444 |
| 0.6863 | Remote Similarity | NPC270088 |
| 0.68 | Remote Similarity | NPC259982 |
| 0.68 | Remote Similarity | NPC313565 |
| 0.68 | Remote Similarity | NPC228782 |
| 0.6792 | Remote Similarity | NPC172086 |
| 0.6792 | Remote Similarity | NPC247546 |
| 0.6731 | Remote Similarity | NPC133771 |
| 0.6667 | Remote Similarity | NPC325454 |
| 0.6667 | Remote Similarity | NPC46254 |
| 0.6667 | Remote Similarity | NPC125575 |
| 0.661 | Remote Similarity | NPC293692 |
| 0.661 | Remote Similarity | NPC220922 |
| 0.6607 | Remote Similarity | NPC317680 |
| 0.6596 | Remote Similarity | NPC1037 |
| 0.6458 | Remote Similarity | NPC317945 |
| 0.6393 | Remote Similarity | NPC323945 |
| 0.6346 | Remote Similarity | NPC319680 |
| 0.6327 | Remote Similarity | NPC38930 |
| 0.629 | Remote Similarity | NPC320296 |
| 0.6212 | Remote Similarity | NPC53879 |
| 0.6212 | Remote Similarity | NPC57788 |
| 0.617 | Remote Similarity | NPC7814 |
| 0.617 | Remote Similarity | NPC127142 |
| 0.6122 | Remote Similarity | NPC206924 |
| 0.6094 | Remote Similarity | NPC258690 |
| 0.6094 | Remote Similarity | NPC317651 |
| 0.6087 | Remote Similarity | NPC212144 |
| 0.6078 | Remote Similarity | NPC320331 |
| 0.6071 | Remote Similarity | NPC328954 |
| 0.5902 | Remote Similarity | NPC3547 |
| 0.5882 | Remote Similarity | NPC222792 |
| 0.5882 | Remote Similarity | NPC316217 |
| 0.5833 | Remote Similarity | NPC307027 |
| 0.58 | Remote Similarity | NPC109026 |
| 0.5789 | Remote Similarity | NPC476469 |
| 0.5781 | Remote Similarity | NPC469921 |
| 0.5778 | Remote Similarity | NPC236709 |
| 0.5745 | Remote Similarity | NPC280532 |
| 0.5735 | Remote Similarity | NPC469925 |
| 0.5735 | Remote Similarity | NPC32148 |
| 0.5694 | Remote Similarity | NPC125164 |
| 0.5692 | Remote Similarity | NPC469923 |
| 0.5652 | Remote Similarity | NPC174368 |
| 0.5625 | Remote Similarity | NPC328710 |
| 0.5625 | Remote Similarity | NPC475821 |
| 0.5625 | Remote Similarity | NPC94196 |
| 0.5625 | Remote Similarity | NPC18224 |
| 0.5606 | Remote Similarity | NPC106216 |
| 0.5606 | Remote Similarity | NPC88898 |
| 0.56 | Remote Similarity | NPC5505 |
| 0.56 | Remote Similarity | NPC159089 |
Chemically structural similarity: II. Similar Clinical/Approved DrugsSimilarity level is defined by Tanimoto coefficient (Tc) between two molecules.
● The left chart: Distribution of similarity level between NPC293378 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 | NPD9129 | Approved |
| 1.0 | High Similarity | NPD71 | Approved |
| 1.0 | High Similarity | NPD9126 | Approved |
| 0.9778 | High Similarity | NPD9122 | Approved |
| 0.9778 | High Similarity | NPD109 | Approved |
| 0.9778 | High Similarity | NPD9124 | Approved |
| 0.9778 | High Similarity | NPD9121 | Approved |
| 0.9778 | High Similarity | NPD108 | Approved |
| 0.9778 | High Similarity | NPD9130 | Phase 3 |
| 0.9778 | High Similarity | NPD9127 | Approved |
| 0.9778 | High Similarity | NPD9128 | Approved |
| 0.9778 | High Similarity | NPD70 | Approved |
| 0.9778 | High Similarity | NPD9125 | Approved |
| 0.9778 | High Similarity | NPD9123 | Approved |
| 0.7222 | Intermediate Similarity | NPD9010 | Approved |
| 0.7222 | Intermediate Similarity | NPD72 | Approved |
| 0.7222 | Intermediate Similarity | NPD9007 | Approved |
| 0.7222 | Intermediate Similarity | NPD9011 | Approved |
| 0.7222 | Intermediate Similarity | NPD65 | Approved |
| 0.7222 | Intermediate Similarity | NPD8960 | Approved |
| 0.7222 | Intermediate Similarity | NPD64 | Approved |
| 0.7222 | Intermediate Similarity | NPD66 | Approved |
| 0.7222 | Intermediate Similarity | NPD9009 | Approved |
| 0.7222 | Intermediate Similarity | NPD9008 | Approved |
| 0.6939 | Remote Similarity | NPD8605 | Approved |
| 0.6939 | Remote Similarity | NPD8604 | Approved |
| 0.6939 | Remote Similarity | NPD8600 | Approved |
| 0.6939 | Remote Similarity | NPD8598 | Approved |
| 0.6939 | Remote Similarity | NPD8599 | Approved |
| 0.6939 | Remote Similarity | NPD8602 | Approved |
| 0.6939 | Remote Similarity | NPD8603 | Approved |
| 0.6939 | Remote Similarity | NPD8601 | Approved |
| 0.6792 | Remote Similarity | NPD9005 | Phase 3 |
| 0.6792 | Remote Similarity | NPD9003 | Clinical (unspecified phase) |
| 0.6792 | Remote Similarity | NPD9004 | Approved |
| 0.6724 | Remote Similarity | NPD73 | Approved |
| 0.661 | Remote Similarity | NPD8959 | Approved |
| 0.6429 | Remote Similarity | NPD9002 | Approved |
| 0.6429 | Remote Similarity | NPD9001 | Clinical (unspecified phase) |
| 0.6275 | Remote Similarity | NPD9116 | Phase 1 |
| 0.617 | Remote Similarity | NPD8857 | Approved |
| 0.6094 | Remote Similarity | NPD8961 | Approved |
| 0.6038 | Remote Similarity | NPD8975 | Clinical (unspecified phase) |
| 0.5926 | Remote Similarity | NPD8974 | Clinical (unspecified phase) |
| 0.5789 | Remote Similarity | NPD8964 | Approved |
| 0.5778 | Remote Similarity | NPD8593 | Approved |
| 0.5778 | Remote Similarity | NPD8594 | Approved |
| 0.5735 | Remote Similarity | NPD896 | Approved |
| 0.5735 | Remote Similarity | NPD898 | Approved |
| 0.5735 | Remote Similarity | NPD897 | Approved |
Bioactivity similarity: Similar Natural Products in NPASSBioactivity 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.
