| Molecular Weight: | 94.04 |
| Volume: | 104.657 |
| LogP: | 1.447 |
| LogD: | 1.337 |
| LogS: | -0.079 |
| # Rotatable Bonds: | 0 |
| TPSA: | 20.23 |
| # H-Bond Aceptor: | 1 |
| # H-Bond Donor: | 1 |
| # Rings: | 1 |
| # Heavy Atoms: | 1 |
| QED Drug-Likeness Score: | 0.515 |
| Synthetic Accessibility Score: | 1.177 |
| Fsp3: | 0.0 |
| Lipinski Rule-of-5: | Accepted |
| Pfizer Rule: | Accepted |
| GSK Rule: | Accepted |
| BMS Rule: | 0 |
| Golden Triangle Rule: | Rejected |
| Chelating Alert: | 0 |
| PAINS Alert: | 0 |
| Caco-2 Permeability: | -4.248 |
| MDCK Permeability: | 2.7263115043751895e-05 |
| Pgp-inhibitor: | 0.0 |
| Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.008 |
| 20% Bioavailability (F20%): | 0.876 |
| 30% Bioavailability (F30%): | 0.305 |
| Blood-Brain-Barrier Penetration (BBB): | 0.131 |
| Plasma Protein Binding (PPB): | 51.54722595214844% |
| Volume Distribution (VD): | 2.509 |
| Pgp-substrate: | 30.817035675048828% |
| CYP1A2-inhibitor: | 0.787 |
| CYP1A2-substrate: | 0.308 |
| CYP2C19-inhibitor: | 0.191 |
| CYP2C19-substrate: | 0.516 |
| CYP2C9-inhibitor: | 0.032 |
| CYP2C9-substrate: | 0.418 |
| CYP2D6-inhibitor: | 0.091 |
| CYP2D6-substrate: | 0.508 |
| CYP3A4-inhibitor: | 0.009 |
| CYP3A4-substrate: | 0.232 |
| Clearance (CL): | 14.317 |
| Half-life (T1/2): | 0.905 |
| hERG Blockers: | 0.024 |
| Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.051 |
| AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.852 |
| Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.801 |
| Carcinogencity: | 0.468 |
| Eye Corrosion: | 0.986 |
| Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.527 |
Natural Product: NPC100980| Natural Product ID: | NPC100980 |
| Common Name*: | Phenol |
| IUPAC Name: | phenol |
| Synonyms: | Carbolic Acid; Chloraseptic; Phenol; Phenol, liquefied; S.B. Ward |
| Standard InCHIKey: | ISWSIDIOOBJBQZ-UHFFFAOYSA-N |
| Standard InCHI: | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
| SMILES: | Oc1ccccc1 |
| Synthetic Gene Cluster: | n.a. |
| ChEMBL Identifier: | CHEMBL14060 |
| PubChem CID: |
996 20488062 |
| 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 |
|---|---|---|---|---|---|---|---|---|
| NPO18311 | NPC100980 | Other | Bud | 0.004 | 0.004 | 0.004 | mg/100g | Database [DUKE] |
| NPO3347 | NPC100980 | Raw | Fruit | 0.0035 | 0.001 | 0.006 | mg/100g | Database [DUKE] |
| NPO7156 | NPC100980 | Raw | Fruit Juice | 0.003 | 0.003 | 0.003 | mg/100g | Database [DUKE] |
| NPO14798 | NPC100980 | Other | Plant | 481.75 | 143.1 | 820.4 | mg/100g | Database [DUKE] |
| NPO15401 | NPC100980 | Dried Or Powder | n.a. | 0.003666667 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
| NPO9788 | NPC100980 | Other (beverage) | n.a. | 0.07 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
| NPO320 | NPC100980 | Other (beverage) | n.a. | 0.07 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
| NPO9788 | NPC100980 | Other (beverage) | n.a. | 0.120000005 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
| NPO320 | NPC100980 | Other (beverage) | n.a. | 0.120000005 | n.a. | n.a. | mg/100g | Database [PHENOL EXPLORER] |
| NPO15401 | NPC100980 | n.a. | n.a. | 0.00367 | n.a. | n.a. | mg/100g of FW | Database [Phenol-Explorer] |
☑ 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 |
|---|---|---|---|---|---|---|---|---|
| NPT106 | Individual Protein | Peroxisome proliferator-activated receptor delta | Homo sapiens | Potency | n.a. | 26601.1 | nM | PubChem BioAssay data set |
| NPT589 | Individual Protein | Serum albumin | Bos taurus | Log 1/C | = | 3.32 | n.a. | PMID[564340] |
| NPT1817 | Individual Protein | Aryl sulfotransferase | Rattus norvegicus | Km | = | 19000.0 | nM | PMID[564343] |
| NPT1817 | Individual Protein | Aryl sulfotransferase | Rattus norvegicus | Vmax | = | 350.0 | nM min-1 | PMID[564343] |
| NPT1817 | Individual Protein | Aryl sulfotransferase | Rattus norvegicus | Ratio | = | 625.0 | n.a. | PMID[564343] |
| NPT503 | Individual Protein | Alpha-L-fucosidase I | Homo sapiens | Kii | = | 112.0 | mM | PMID[564349] |
| NPT503 | Individual Protein | Alpha-L-fucosidase I | Homo sapiens | Kis | = | 0.18 | mM | PMID[564349] |
| NPT1066 | Individual Protein | Lysozyme | Enterobacteria phage T4 | Kd | = | 90900.0 | nM | PMID[564356] |
| NPT137 | Cell Line | L1210 | Mus musculus | log(1/ID50) | = | -0.2 | n.a. | PMID[564358] |
| NPT137 | Cell Line | L1210 | Mus musculus | log(1/ID50) | = | 3.27 | n.a. | PMID[564358] |
| NPT116 | Cell Line | HL-60 | Homo sapiens | log(1/ID50) | = | 3.05 | n.a. | PMID[564358] |
| NPT83 | Cell Line | MCF7 | Homo sapiens | log(1/ID50) | = | 2.56 | n.a. | PMID[564358] |
| NPT404 | Cell Line | CCRF-CEM | Homo sapiens | log(1/ID50) | = | 3.27 | n.a. | PMID[564358] |
| NPT137 | Cell Line | L1210 | Mus musculus | Activity | < | 15.0 | % | PMID[564358] |
| NPT783 | Cell Line | MIA PaCa-2 | Homo sapiens | IC50 | = | 16535.0 | nM | PMID[564360] |
| NPT783 | Cell Line | MIA PaCa-2 | Homo sapiens | IC50 | = | 16045.0 | nM | PMID[564360] |
| NPT1147 | Individual Protein | Carbonic anhydrase 15 | Mus musculus | Ki | = | 10500.0 | nM | PMID[564362] |
| NPT1061 | Individual Protein | Carbonic anhydrase XIII | Mus musculus | Ki | = | 697000.0 | nM | PMID[564368] |
| NPT1063 | Individual Protein | Carbonic anhydrase VI | Homo sapiens | Ki | = | 208000.0 | nM | PMID[564368] |
| NPT1144 | Individual Protein | Carbonic anhydrase VB | Homo sapiens | Ki | = | 543000.0 | nM | PMID[564368] |
| NPT1143 | Individual Protein | Carbonic anhydrase VA | Homo sapiens | Ki | = | 218000.0 | nM | PMID[564368] |
| NPT1062 | Individual Protein | Carbonic anhydrase IV | Homo sapiens | Ki | = | 9500.0 | nM | PMID[564368] |
| NPT1146 | Individual Protein | Carbonic anhydrase III | Homo sapiens | Ki | = | 2700.0 | nM | PMID[564368] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564368] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564369] |
| NPT1146 | Individual Protein | Carbonic anhydrase III | Homo sapiens | Ki | = | 2700.0 | nM | PMID[564369] |
| NPT1062 | Individual Protein | Carbonic anhydrase IV | Homo sapiens | Ki | = | 9500.0 | nM | PMID[564369] |
| NPT1143 | Individual Protein | Carbonic anhydrase VA | Homo sapiens | Ki | = | 218000.0 | nM | PMID[564369] |
| NPT1144 | Individual Protein | Carbonic anhydrase VB | Homo sapiens | Ki | > | 500000.0 | nM | PMID[564369] |
| NPT1063 | Individual Protein | Carbonic anhydrase VI | Homo sapiens | Ki | = | 208000.0 | nM | PMID[564369] |
| NPT1061 | Individual Protein | Carbonic anhydrase XIII | Mus musculus | Ki | > | 500000.0 | nM | PMID[564369] |
| NPT1147 | Individual Protein | Carbonic anhydrase 15 | Mus musculus | Ki | = | 10500.0 | nM | PMID[564369] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564370] |
| NPT1146 | Individual Protein | Carbonic anhydrase III | Homo sapiens | Ki | = | 2700.0 | nM | PMID[564370] |
| NPT1062 | Individual Protein | Carbonic anhydrase IV | Homo sapiens | Ki | = | 9500.0 | nM | PMID[564370] |
| NPT1143 | Individual Protein | Carbonic anhydrase VA | Homo sapiens | Ki | = | 218000.0 | nM | PMID[564370] |
| NPT1144 | Individual Protein | Carbonic anhydrase VB | Homo sapiens | Ki | = | 543000.0 | nM | PMID[564370] |
| NPT1063 | Individual Protein | Carbonic anhydrase VI | Homo sapiens | Ki | = | 208000.0 | nM | PMID[564370] |
| NPT3101 | Individual Protein | Carbonic anhydrase XIII | Homo sapiens | Ki | = | 697000.0 | nM | PMID[564370] |
| NPT1147 | Individual Protein | Carbonic anhydrase 15 | Mus musculus | Ki | = | 10500.0 | nM | PMID[564370] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[564371] |
| NPT501 | Individual Protein | Alpha-galactosidase A | Homo sapiens | Potency | = | 10000.0 | nM | PMID[564371] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564372] |
| NPT3155 | Individual Protein | PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) | Mycobacterium tuberculosis | Ki | = | 79000.0 | nM | PMID[564373] |
| NPT3156 | Individual Protein | Uncharacterized protein Rv1284/MT1322 | Mycobacterium tuberculosis | Ki | = | 64000.0 | nM | PMID[564373] |
| NPT1148 | Individual Protein | Carbonic anhydrase | Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast) | Ki | = | 17300.0 | nM | PMID[564373] |
| NPT3157 | Individual Protein | Carbonic anhydrase 2 | Cryptococcus neoformans var. grubii | Ki | = | 25900.0 | nM | PMID[564373] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564373] |
| NPT2243 | Individual Protein | Carbonic anhydrase | Dicentrarchus labrax | Ki | = | 13700.0 | nM | PMID[564375] |
| NPT546 | Individual Protein | Retinoid X receptor alpha | Homo sapiens | Potency | n.a. | 1122018.5 | nM | PMID[564376] |
| NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 223872.1 | nM | PMID[564376] |
| NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[564377] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 1000000.0 | nM | PMID[564376] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 76958.8 | nM | PMID[564377] |
| NPT1066 | Individual Protein | Lysozyme | Enterobacteria phage T4 | Delta Tm | = | 2.1 | degrees C | PMID[564385] |
| NPT1066 | Individual Protein | Lysozyme | Enterobacteria phage T4 | Kd | = | 109000.0 | nM | PMID[564385] |
| NPT1066 | Individual Protein | Lysozyme | Enterobacteria phage T4 | Kd | = | 91000.0 | nM | PMID[564385] |
| NPT1066 | Individual Protein | Lysozyme | Enterobacteria phage T4 | Kd | = | 103000.0 | nM | PMID[564385] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564386] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564387] |
| NPT3101 | Individual Protein | Carbonic anhydrase XIII | Homo sapiens | Ki | = | 697000.0 | nM | PMID[564388] |
| NPT1063 | Individual Protein | Carbonic anhydrase VI | Homo sapiens | Ki | = | 208000.0 | nM | PMID[564388] |
| NPT1144 | Individual Protein | Carbonic anhydrase VB | Homo sapiens | Ki | = | 543000.0 | nM | PMID[564388] |
| NPT1143 | Individual Protein | Carbonic anhydrase VA | Homo sapiens | Ki | = | 218000.0 | nM | PMID[564388] |
| NPT1062 | Individual Protein | Carbonic anhydrase IV | Homo sapiens | Ki | = | 9500.0 | nM | PMID[564388] |
| NPT1146 | Individual Protein | Carbonic anhydrase III | Homo sapiens | Ki | = | 2700.0 | nM | PMID[564388] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564388] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564390] |
| NPT2794 | Individual Protein | Quinolone resistance protein norA | Staphylococcus aureus | Activity | > | 128.0 | ug ml-1 | PMID[564391] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564399] |
| NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 5500.0 | nM | PMID[564400] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Km | = | 700000.0 | nM | PMID[564402] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Kcat | = | 12.7 | /s | PMID[564402] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Kcat/Km | = | 18.1 | /mM/s | PMID[564402] |
| NPT111 | Cell Line | K562 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[564405] |
| NPT1535 | Cell Line | U-87 MG | Homo sapiens | EC50 | = | 834000.0 | nM | PMID[564407] |
| NPT380 | Cell Line | U-251 | Homo sapiens | EC50 | = | 1229000.0 | nM | PMID[564407] |
| NPT2 | Others | Unspecified | Potency | n.a. | 68589.6 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 8485.2 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 10962.2 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 10682.2 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 59569.1 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 53091 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 43277.1 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 61130.6 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 194.9 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 29849.3 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 52659.4 | nM | PubChem BioAssay data set | |
| NPT35 | Others | n.a. | LogP | = | -1.04 | n.a. | PMID[564339] | |
| NPT35 | Others | n.a. | LogP | = | 1.5 | n.a. | PMID[564339] | |
| NPT27 | Others | Unspecified | Log k' w | = | 1.251 | n.a. | PMID[564340] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564340] | |
| NPT35 | Others | n.a. | LogP | = | 1.49 | n.a. | PMID[564341] | |
| NPT27 | Others | Unspecified | pka | = | 9.97 | n.a. | PMID[564341] | |
| NPT27 | Others | Unspecified | Binding energy | = | 2.7 | kCal mol-1 | PMID[564342] | |
| NPT35 | Others | n.a. | Log S | = | 0.0 | n.a. | PMID[564344] | |
| NPT1007 | Protein Complex | GABA-A receptor; alpha-1/beta-2/gamma-2 | Homo sapiens | EC50 | = | 1000000.0 | nM | PMID[564345] |
| NPT1007 | Protein Complex | GABA-A receptor; alpha-1/beta-2/gamma-2 | Homo sapiens | EC50 | = | 100000000.0 | nM | PMID[564345] |
| NPT693 | Organism | Xenopus laevis | Xenopus laevis | EC50 | = | 1584893.19 | nM | PMID[564345] |
| NPT35 | Others | n.a. | CLogP | = | 1.5 | n.a. | PMID[564345] | |
| NPT35 | Others | n.a. | CLogP | = | 1.46 | n.a. | PMID[564346] | |
| NPT35 | Others | n.a. | LogD | = | 1.54 | n.a. | PMID[564347] | |
| NPT27 | Others | Unspecified | Log K1 | = | -0.68 | n.a. | PMID[564347] | |
| NPT27 | Others | Unspecified | Log K-1 | = | -2.5 | n.a. | PMID[564347] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564348] | |
| NPT32 | Organism | Mus musculus | Mus musculus | HD50 | = | 70.0 | mg kg-1 | PMID[564350] |
| NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 100.0 | mg.kg-1 | PMID[564350] |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564351] | |
| NPT27 | Others | Unspecified | Log Phep | = | -0.82 | n.a. | PMID[564351] | |
| NPT35 | Others | n.a. | LogP | = | 1.48 | n.a. | PMID[564351] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564352] | |
| NPT35 | Others | n.a. | LogP | = | 1.64 | n.a. | PMID[564352] | |
| NPT35 | Others | n.a. | LogP | = | 0.37 | n.a. | PMID[564352] | |
| NPT35 | Others | n.a. | LogP | = | 0.36 | n.a. | PMID[564352] | |
| NPT35 | Others | n.a. | LogP | = | -0.36 | n.a. | PMID[564352] | |
| NPT35 | Others | n.a. | LogP | = | -0.7 | n.a. | PMID[564352] | |
| NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | IC50 | = | 1500000.0 | nM | PMID[564353] |
| NPT35 | Others | n.a. | LogP | = | 1.48 | n.a. | PMID[564353] | |
| NPT35 | Others | n.a. | pKa | = | 10.0 | n.a. | PMID[564353] | |
| NPT35 | Others | n.a. | LogD | = | 1.48 | n.a. | PMID[564353] | |
| NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | Log 1/I50 | = | 2.82 | 1/M | PMID[564353] |
| NPT27 | Others | Unspecified | EC50 | = | 505824662003.11 | nM | PMID[564354] | |
| NPT27 | Others | Unspecified | LC50 | = | 554625712.96 | nM | PMID[564354] | |
| NPT22420 | ORGANISM | Rana pipiens | Rana pipiens | Log MBC | = | 1.0 | n.a. | PMID[564354] |
| NPT35 | Others | n.a. | Log PNalk | = | -0.82 | n.a. | PMID[564355] | |
| NPT27 | Others | Unspecified | Activity | = | 45.4 | % | PMID[564357] | |
| NPT27 | Others | Unspecified | Activity | = | 6.3 | % | PMID[564357] | |
| NPT27 | Others | Unspecified | Activity | = | 33.4 | % | PMID[564357] | |
| NPT27 | Others | Unspecified | Activity | = | 2.9 | % | PMID[564357] | |
| NPT35 | Others | n.a. | pKa | = | 9.99 | n.a. | PMID[564357] | |
| NPT605 | Organism | Homo sapiens | Homo sapiens | log Kp | = | -5.54 | cm/s | PMID[564357] |
| NPT27 | Others | Unspecified | log Pe | = | -4.14 | cm/s | PMID[564357] | |
| NPT27 | Others | Unspecified | Activity | = | 46.7 | % | PMID[564357] | |
| NPT27 | Others | Unspecified | Activity | < | 1.0 | % | PMID[564357] | |
| NPT27 | Others | Unspecified | log Pe | = | -4.0 | cm/s | PMID[564357] | |
| NPT27 | Others | Unspecified | log Pe | = | -4.53 | cm/s | PMID[564357] | |
| NPT27 | Others | Unspecified | log Kp | = | -4.45 | cm/s | PMID[564357] | |
| NPT27 | Others | Unspecified | log(1/ID50) | = | 2.65 | n.a. | PMID[564358] | |
| NPT27 | Others | Unspecified | Papp | = | 47.05 | 10^-6 cm/s | PMID[564359] | |
| NPT27 | Others | Unspecified | Papp | = | 147.1 | 10^-6 cm/s | PMID[564359] | |
| NPT27 | Others | Unspecified | LogP app | = | -3.83 | n.a. | PMID[564359] | |
| NPT35 | Others | n.a. | LogP | = | 1.47 | n.a. | PMID[564359] | |
| NPT27 | Others | Unspecified | LogP app | = | -4.33 | n.a. | PMID[564359] | |
| NPT27 | Others | Unspecified | R% | = | 8.0 | % | PMID[564359] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564361] | |
| NPT615 | Tissue | Skin | Homo sapiens | log Kp | = | -5.64 | n.a. | PMID[564361] |
| NPT27 | Others | Unspecified | log Pe | = | -4.14 | n.a. | PMID[564361] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564363] | |
| NPT27 | Others | Unspecified | log Ks | = | 1.98 | n.a. | PMID[564364] | |
| NPT35 | Others | n.a. | pKa | = | 10.09 | n.a. | PMID[564365] | |
| NPT35 | Others | n.a. | pKa | = | 9.99 | n.a. | PMID[564366] | |
| NPT2 | Others | Unspecified | EC50 | = | 1000000.0 | nM | PMID[564367] | |
| NPT2 | Others | Unspecified | Kd | = | 3800.0 | nM | PMID[564367] | |
| NPT954 | Individual Protein | Carbonic anhydrase XIV | Homo sapiens | Ki | = | 11500.0 | nM | PMID[564368] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564368] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564368] |
| NPT955 | Individual Protein | Carbonic anhydrase VII | Homo sapiens | Ki | = | 710000.0 | nM | PMID[564368] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564368] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564369] |
| NPT955 | Individual Protein | Carbonic anhydrase VII | Homo sapiens | Ki | > | 500000.0 | nM | PMID[564369] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564369] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564369] |
| NPT954 | Individual Protein | Carbonic anhydrase XIV | Homo sapiens | Ki | = | 11500.0 | nM | PMID[564369] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564370] |
| NPT955 | Individual Protein | Carbonic anhydrase VII | Homo sapiens | Ki | = | 710000.0 | nM | PMID[564370] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564370] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564370] |
| NPT954 | Individual Protein | Carbonic anhydrase XIV | Homo sapiens | Ki | = | 11500.0 | nM | PMID[564370] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564372] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564372] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564372] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10100.0 | nM | PMID[564373] |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.1 | n.a. | PMID[564373] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.2 | n.a. | PMID[564373] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.6 | n.a. | PMID[564373] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.4 | n.a. | PMID[564373] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 64.0 | n.a. | PMID[564373] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.3 | n.a. | PMID[564373] | |
| NPT99 | Individual Protein | Peroxisome proliferator-activated receptor gamma | Homo sapiens | Potency | n.a. | 1122018.5 | nM | PMID[564376] |
| NPT702 | Individual Protein | UDP-glucuronosyltransferase 1-6 | Homo sapiens | Activity | = | 1.0 | pm/min/mg | PMID[564378] |
| NPT702 | Individual Protein | UDP-glucuronosyltransferase 1-6 | Homo sapiens | Activity | = | 1.3 | pm/min/mg | PMID[564378] |
| NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | > | 100000.0 | nM | PMID[564380] |
| NPT35 | Others | n.a. | LogD | = | 1.46 | n.a. | PMID[564381] | |
| NPT35 | Others | n.a. | pKa | = | 9.99 | n.a. | PMID[564382] | |
| NPT35 | Others | n.a. | pKa | = | 9.81 | n.a. | PMID[564383] | |
| NPT35 | Others | n.a. | pKa | = | 10.44 | n.a. | PMID[564384] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564384] | |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564386] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564386] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564386] |
| NPT2 | Others | Unspecified | Ki | = | 79000.0 | nM | PMID[564387] | |
| NPT2 | Others | Unspecified | Ki | = | 64000.0 | nM | PMID[564387] | |
| NPT954 | Individual Protein | Carbonic anhydrase XIV | Homo sapiens | Ki | = | 11500.0 | nM | PMID[564388] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564388] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564388] |
| NPT955 | Individual Protein | Carbonic anhydrase VII | Homo sapiens | Ki | = | 710000.0 | nM | PMID[564388] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564388] |
| NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 270.0 | mg.kg-1 | PMID[564389] |
| NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 9200.0 | nM | PMID[564390] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564390] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564390] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 128.0 | ug.mL-1 | PMID[564391] |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564392] | |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | >= | 64.0 | ug.mL-1 | PMID[564391] |
| NPT35 | Others | n.a. | LogP | = | 0.36 | n.a. | PMID[564393] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564393] | |
| NPT35 | Others | n.a. | LogP | = | 1.3 | n.a. | PMID[564393] | |
| NPT35 | Others | n.a. | LogP | = | -0.89 | n.a. | PMID[564393] | |
| NPT21 | Organism | Aspergillus niger | Aspergillus niger | log(1/C) | = | 2.35 | n.a. | PMID[564394] |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564395] | |
| NPT35 | Others | n.a. | LogD | = | 1.46 | n.a. | PMID[564395] | |
| NPT977 | Tissue | Colon | Rattus norvegicus | log%Abs | = | 1.55 | n.a. | PMID[564395] |
| NPT35 | Others | n.a. | pKa | = | 3.1 | n.a. | PMID[564395] | |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564396] | |
| NPT35 | Others | n.a. | LogP | = | 1.45 | n.a. | PMID[564396] | |
| NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 270.0 | mg.kg-1 | PMID[564397] |
| NPT2 | Others | Unspecified | AC50 | n.a. | 631.0 | nM | PMID[564398] | |
| NPT2 | Others | Unspecified | IC50 | n.a. | 33330.0 | nM | PMID[564398] | |
| NPT2 | Others | Unspecified | Ac50 | n.a. | 0.631 | uM | PMID[564398] | |
| NPT2 | Others | Unspecified | Ac50 | n.a. | 0.7079 | uM | PMID[564398] | |
| NPT2 | Others | Unspecified | AC50 | n.a. | 707.9 | nM | PMID[564398] | |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564399] |
| NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 8800.0 | nM | PMID[564400] |
| NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 10200.0 | nM | PMID[564400] |
| NPT2 | Others | Unspecified | MHC | = | 10.0 | ug | PMID[564401] | |
| NPT2 | Others | Unspecified | FC | = | 2.0 | n.a. | PMID[564401] | |
| NPT35 | Others | n.a. | LogP | = | 1.76 | n.a. | PMID[564401] | |
| NPT2 | Others | Unspecified | MHC | = | 5.0 | ug | PMID[564401] | |
| NPT2 | Others | Unspecified | FC | = | 1.0 | n.a. | PMID[564401] | |
| NPT35 | Others | n.a. | LogD | = | 1.3 | n.a. | PMID[564403] | |
| NPT35 | Others | n.a. | LogD | = | 1.2 | n.a. | PMID[564403] | |
| NPT35 | Others | n.a. | LogP | = | 1.5 | n.a. | PMID[564403] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.16 | n.a. | PMID[564404] | |
| NPT2 | Others | Unspecified | Ki | = | 65000.0 | nM | PMID[564404] | |
| NPT2 | Others | Unspecified | Ratio Ki | = | 0.08 | n.a. | PMID[564404] | |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -7.13 | % | PMID[564406] |
| NPT2 | Others | Unspecified | EC50 | = | 1731000.0 | nM | PMID[564407] | |
| NPT2 | Others | Unspecified | EC50 | = | 747000.0 | nM | PMID[564407] | |
| NPT2 | Others | Unspecified | EC50 | > | 4000000.0 | nM | PMID[564407] | |
| NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 1.07 | % | PMID[564408] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -0.04 | % | PMID[564409] |
| NPT35 | Others | n.a. | LogP | = | 1.46 | n.a. | PMID[564410] | |
| NPT35 | Others | n.a. | pKa | = | 10.44 | n.a. | PMID[564410] | |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[564411] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[564411] |
☑ 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 NPC100980 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 |
|---|---|---|
| 0.9444 | High Similarity | NPC65517 |
| 0.9067 | High Similarity | NPC204932 |
| 0.8947 | High Similarity | NPC270094 |
| 0.8873 | High Similarity | NPC215445 |
| 0.8816 | High Similarity | NPC4154 |
| 0.8608 | High Similarity | NPC124436 |
| 0.8608 | High Similarity | NPC265146 |
| 0.8608 | High Similarity | NPC33756 |
| 0.8608 | High Similarity | NPC319826 |
| 0.8608 | High Similarity | NPC38459 |
| 0.85 | High Similarity | NPC150837 |
| 0.85 | High Similarity | NPC248817 |
| 0.85 | High Similarity | NPC175313 |
| 0.85 | High Similarity | NPC286904 |
| 0.8421 | Intermediate Similarity | NPC322285 |
| 0.8395 | Intermediate Similarity | NPC155393 |
| 0.8395 | Intermediate Similarity | NPC197783 |
| 0.8293 | Intermediate Similarity | NPC280254 |
| 0.8293 | Intermediate Similarity | NPC307235 |
| 0.8293 | Intermediate Similarity | NPC407 |
| 0.8293 | Intermediate Similarity | NPC23167 |
| 0.8293 | Intermediate Similarity | NPC184169 |
| 0.8193 | Intermediate Similarity | NPC25493 |
| 0.8193 | Intermediate Similarity | NPC157213 |
| 0.8193 | Intermediate Similarity | NPC27974 |
| 0.8193 | Intermediate Similarity | NPC104216 |
| 0.8193 | Intermediate Similarity | NPC113460 |
| 0.8171 | Intermediate Similarity | NPC252149 |
| 0.8095 | Intermediate Similarity | NPC98772 |
| 0.8095 | Intermediate Similarity | NPC123273 |
| 0.8095 | Intermediate Similarity | NPC318325 |
| 0.8095 | Intermediate Similarity | NPC258219 |
| 0.8095 | Intermediate Similarity | NPC177420 |
| 0.8095 | Intermediate Similarity | NPC280347 |
| 0.8095 | Intermediate Similarity | NPC242240 |
| 0.8 | Intermediate Similarity | NPC47950 |
| 0.8 | Intermediate Similarity | NPC300017 |
| 0.8 | Intermediate Similarity | NPC277758 |
| 0.8 | Intermediate Similarity | NPC300478 |
| 0.8 | Intermediate Similarity | NPC55561 |
| 0.8 | Intermediate Similarity | NPC151764 |
| 0.8 | Intermediate Similarity | NPC192 |
| 0.8 | Intermediate Similarity | NPC312304 |
| 0.8 | Intermediate Similarity | NPC288923 |
| 0.7976 | Intermediate Similarity | NPC19680 |
| 0.7975 | Intermediate Similarity | NPC124576 |
| 0.7907 | Intermediate Similarity | NPC155908 |
| 0.7907 | Intermediate Similarity | NPC304541 |
| 0.7907 | Intermediate Similarity | NPC204210 |
| 0.7907 | Intermediate Similarity | NPC306074 |
| 0.7907 | Intermediate Similarity | NPC45040 |
| 0.7907 | Intermediate Similarity | NPC174048 |
| 0.7907 | Intermediate Similarity | NPC231150 |
| 0.7907 | Intermediate Similarity | NPC322888 |
| 0.7907 | Intermediate Similarity | NPC270547 |
| 0.7816 | Intermediate Similarity | NPC147284 |
| 0.7816 | Intermediate Similarity | NPC29373 |
| 0.7816 | Intermediate Similarity | NPC306884 |
| 0.7816 | Intermediate Similarity | NPC162314 |
| 0.7816 | Intermediate Similarity | NPC138117 |
| 0.7816 | Intermediate Similarity | NPC181709 |
| 0.7816 | Intermediate Similarity | NPC3358 |
| 0.7816 | Intermediate Similarity | NPC55903 |
| 0.7816 | Intermediate Similarity | NPC94139 |
| 0.7816 | Intermediate Similarity | NPC271440 |
| 0.7816 | Intermediate Similarity | NPC325292 |
| 0.7816 | Intermediate Similarity | NPC210497 |
| 0.7727 | Intermediate Similarity | NPC81010 |
| 0.7727 | Intermediate Similarity | NPC27323 |
| 0.7727 | Intermediate Similarity | NPC32977 |
| 0.7727 | Intermediate Similarity | NPC16649 |
| 0.7727 | Intermediate Similarity | NPC114325 |
| 0.7727 | Intermediate Similarity | NPC152415 |
| 0.7727 | Intermediate Similarity | NPC245187 |
| 0.7727 | Intermediate Similarity | NPC316301 |
| 0.7727 | Intermediate Similarity | NPC76938 |
| 0.7727 | Intermediate Similarity | NPC151715 |
| 0.7727 | Intermediate Similarity | NPC128062 |
| 0.7674 | Intermediate Similarity | NPC70436 |
| 0.764 | Intermediate Similarity | NPC107522 |
| 0.764 | Intermediate Similarity | NPC26244 |
| 0.764 | Intermediate Similarity | NPC32714 |
| 0.764 | Intermediate Similarity | NPC257182 |
| 0.764 | Intermediate Similarity | NPC246679 |
| 0.764 | Intermediate Similarity | NPC274678 |
| 0.764 | Intermediate Similarity | NPC286006 |
| 0.764 | Intermediate Similarity | NPC313650 |
| 0.764 | Intermediate Similarity | NPC8392 |
| 0.7614 | Intermediate Similarity | NPC295295 |
| 0.7556 | Intermediate Similarity | NPC312132 |
| 0.7556 | Intermediate Similarity | NPC82664 |
| 0.7556 | Intermediate Similarity | NPC259512 |
| 0.7556 | Intermediate Similarity | NPC292730 |
| 0.7556 | Intermediate Similarity | NPC202986 |
| 0.7556 | Intermediate Similarity | NPC216520 |
| 0.7556 | Intermediate Similarity | NPC283711 |
| 0.7556 | Intermediate Similarity | NPC132271 |
| 0.7556 | Intermediate Similarity | NPC473388 |
| 0.7528 | Intermediate Similarity | NPC289769 |
| 0.75 | Intermediate Similarity | NPC125306 |
| 0.75 | Intermediate Similarity | NPC23837 |
| 0.7473 | Intermediate Similarity | NPC32674 |
| 0.7473 | Intermediate Similarity | NPC225464 |
| 0.7473 | Intermediate Similarity | NPC152097 |
| 0.7473 | Intermediate Similarity | NPC260000 |
| 0.7473 | Intermediate Similarity | NPC79241 |
| 0.7473 | Intermediate Similarity | NPC77492 |
| 0.7473 | Intermediate Similarity | NPC474073 |
| 0.7473 | Intermediate Similarity | NPC6597 |
| 0.7473 | Intermediate Similarity | NPC291789 |
| 0.7473 | Intermediate Similarity | NPC156313 |
| 0.7473 | Intermediate Similarity | NPC315921 |
| 0.7473 | Intermediate Similarity | NPC107619 |
| 0.7473 | Intermediate Similarity | NPC88420 |
| 0.7473 | Intermediate Similarity | NPC475078 |
| 0.7473 | Intermediate Similarity | NPC201967 |
| 0.7473 | Intermediate Similarity | NPC109955 |
| 0.7444 | Intermediate Similarity | NPC222146 |
| 0.7391 | Intermediate Similarity | NPC275104 |
| 0.7391 | Intermediate Similarity | NPC299762 |
| 0.7391 | Intermediate Similarity | NPC80027 |
| 0.7391 | Intermediate Similarity | NPC252821 |
| 0.7391 | Intermediate Similarity | NPC307039 |
| 0.7391 | Intermediate Similarity | NPC132078 |
| 0.7391 | Intermediate Similarity | NPC280869 |
| 0.7391 | Intermediate Similarity | NPC245561 |
| 0.7391 | Intermediate Similarity | NPC260775 |
| 0.7391 | Intermediate Similarity | NPC92730 |
| 0.7391 | Intermediate Similarity | NPC128723 |
| 0.7391 | Intermediate Similarity | NPC131587 |
| 0.7391 | Intermediate Similarity | NPC130193 |
| 0.7391 | Intermediate Similarity | NPC314803 |
| 0.7391 | Intermediate Similarity | NPC216468 |
| 0.7391 | Intermediate Similarity | NPC51333 |
| 0.7391 | Intermediate Similarity | NPC33675 |
| 0.7391 | Intermediate Similarity | NPC122005 |
| 0.7391 | Intermediate Similarity | NPC78119 |
| 0.7391 | Intermediate Similarity | NPC125732 |
| 0.7391 | Intermediate Similarity | NPC171843 |
| 0.7386 | Intermediate Similarity | NPC318429 |
| 0.7375 | Intermediate Similarity | NPC66655 |
| 0.7312 | Intermediate Similarity | NPC129373 |
| 0.7312 | Intermediate Similarity | NPC70677 |
| 0.7312 | Intermediate Similarity | NPC248573 |
| 0.7312 | Intermediate Similarity | NPC248396 |
| 0.7312 | Intermediate Similarity | NPC155847 |
| 0.7312 | Intermediate Similarity | NPC166761 |
| 0.7312 | Intermediate Similarity | NPC70201 |
| 0.7312 | Intermediate Similarity | NPC289381 |
| 0.7312 | Intermediate Similarity | NPC275053 |
| 0.7312 | Intermediate Similarity | NPC174911 |
| 0.7312 | Intermediate Similarity | NPC130103 |
| 0.7312 | Intermediate Similarity | NPC12931 |
| 0.7312 | Intermediate Similarity | NPC223393 |
| 0.7312 | Intermediate Similarity | NPC72729 |
| 0.7312 | Intermediate Similarity | NPC52472 |
| 0.7312 | Intermediate Similarity | NPC161571 |
| 0.7312 | Intermediate Similarity | NPC253746 |
| 0.7312 | Intermediate Similarity | NPC48730 |
| 0.7312 | Intermediate Similarity | NPC225506 |
| 0.7312 | Intermediate Similarity | NPC29601 |
| 0.7312 | Intermediate Similarity | NPC294741 |
| 0.7312 | Intermediate Similarity | NPC130756 |
| 0.7312 | Intermediate Similarity | NPC10588 |
| 0.7312 | Intermediate Similarity | NPC213730 |
| 0.7253 | Intermediate Similarity | NPC144682 |
| 0.7241 | Intermediate Similarity | NPC206876 |
| 0.7234 | Intermediate Similarity | NPC472585 |
| 0.7234 | Intermediate Similarity | NPC143659 |
| 0.7234 | Intermediate Similarity | NPC471578 |
| 0.7234 | Intermediate Similarity | NPC72947 |
| 0.7234 | Intermediate Similarity | NPC284011 |
| 0.7234 | Intermediate Similarity | NPC110764 |
| 0.7234 | Intermediate Similarity | NPC91461 |
| 0.7234 | Intermediate Similarity | NPC94343 |
| 0.7234 | Intermediate Similarity | NPC7686 |
| 0.7234 | Intermediate Similarity | NPC40258 |
| 0.7234 | Intermediate Similarity | NPC252105 |
| 0.7234 | Intermediate Similarity | NPC100340 |
| 0.7234 | Intermediate Similarity | NPC101025 |
| 0.7234 | Intermediate Similarity | NPC80800 |
| 0.7234 | Intermediate Similarity | NPC12221 |
| 0.7229 | Intermediate Similarity | NPC133050 |
| 0.7229 | Intermediate Similarity | NPC117180 |
| 0.7158 | Intermediate Similarity | NPC68269 |
| 0.7158 | Intermediate Similarity | NPC477802 |
| 0.7158 | Intermediate Similarity | NPC135784 |
| 0.7158 | Intermediate Similarity | NPC24404 |
| 0.7158 | Intermediate Similarity | NPC94351 |
| 0.7158 | Intermediate Similarity | NPC108497 |
| 0.7158 | Intermediate Similarity | NPC168829 |
| 0.7158 | Intermediate Similarity | NPC168303 |
| 0.7158 | Intermediate Similarity | NPC196479 |
| 0.7158 | Intermediate Similarity | NPC477801 |
| 0.7158 | Intermediate Similarity | NPC13426 |
| 0.7158 | Intermediate Similarity | NPC178902 |
| 0.7158 | Intermediate Similarity | NPC168393 |
| 0.7158 | Intermediate Similarity | NPC302219 |
| 0.7158 | Intermediate Similarity | NPC62351 |
| 0.7158 | Intermediate Similarity | NPC235762 |
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 NPC100980 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 | NPD9087 | Approved |
| 0.9444 | High Similarity | NPD9088 | Approved |
| 0.8947 | High Similarity | NPD9089 | Approved |
| 0.8816 | High Similarity | NPD9093 | Approved |
| 0.8608 | High Similarity | NPD111 | Approved |
| 0.8608 | High Similarity | NPD9073 | Approved |
| 0.8293 | Intermediate Similarity | NPD9094 | Approved |
| 0.8193 | Intermediate Similarity | NPD9295 | Approved |
| 0.7727 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
| 0.7727 | Intermediate Similarity | NPD2933 | Approved |
| 0.7727 | Intermediate Similarity | NPD2934 | Approved |
| 0.7727 | Intermediate Similarity | NPD9296 | Approved |
| 0.764 | Intermediate Similarity | NPD844 | Approved |
| 0.764 | Intermediate Similarity | NPD2859 | Approved |
| 0.764 | Intermediate Similarity | NPD2860 | Approved |
| 0.7614 | Intermediate Similarity | NPD845 | Approved |
| 0.7556 | Intermediate Similarity | NPD288 | Approved |
| 0.7473 | Intermediate Similarity | NPD9096 | Approved |
| 0.7473 | Intermediate Similarity | NPD9095 | Approved |
| 0.7473 | Intermediate Similarity | NPD68 | Approved |
| 0.7473 | Intermediate Similarity | NPD9097 | Approved |
| 0.7473 | Intermediate Similarity | NPD9273 | Approved |
| 0.7391 | Intermediate Similarity | NPD3020 | Approved |
| 0.7386 | Intermediate Similarity | NPD9365 | Approved |
| 0.7375 | Intermediate Similarity | NPD9294 | Approved |
| 0.7312 | Intermediate Similarity | NPD1242 | Phase 1 |
| 0.7312 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
| 0.7253 | Intermediate Similarity | NPD1809 | Phase 2 |
| 0.7234 | Intermediate Similarity | NPD940 | Approved |
| 0.7234 | Intermediate Similarity | NPD846 | Approved |
| 0.7083 | Intermediate Similarity | NPD9610 | Approved |
| 0.7083 | Intermediate Similarity | NPD9608 | Approved |
| 0.6979 | Remote Similarity | NPD9500 | Approved |
| 0.6939 | Remote Similarity | NPD1445 | Approved |
| 0.6939 | Remote Similarity | NPD968 | Approved |
| 0.6939 | Remote Similarity | NPD1444 | Approved |
| 0.6875 | Remote Similarity | NPD291 | Approved |
| 0.6869 | Remote Similarity | NPD9265 | Clinical (unspecified phase) |
| 0.6869 | Remote Similarity | NPD9507 | Approved |
| 0.68 | Remote Similarity | NPD9266 | Approved |
| 0.68 | Remote Similarity | NPD74 | Approved |
| 0.6733 | Remote Similarity | NPD3021 | Approved |
| 0.6733 | Remote Similarity | NPD1792 | Phase 2 |
| 0.6733 | Remote Similarity | NPD9380 | Clinical (unspecified phase) |
| 0.6733 | Remote Similarity | NPD3022 | Approved |
| 0.67 | Remote Similarity | NPD2342 | Discontinued |
| 0.67 | Remote Similarity | NPD9263 | Approved |
| 0.67 | Remote Similarity | NPD9264 | Approved |
| 0.67 | Remote Similarity | NPD9267 | Approved |
| 0.6667 | Remote Similarity | NPD9280 | Clinical (unspecified phase) |
| 0.6667 | Remote Similarity | NPD9376 | Approved |
| 0.6602 | Remote Similarity | NPD228 | Approved |
| 0.6598 | Remote Similarity | NPD3028 | Approved |
| 0.6569 | Remote Similarity | NPD4750 | Phase 3 |
| 0.6566 | Remote Similarity | NPD9501 | Approved |
| 0.6566 | Remote Similarity | NPD9244 | Approved |
| 0.6538 | Remote Similarity | NPD1105 | Clinical (unspecified phase) |
| 0.6538 | Remote Similarity | NPD9377 | Approved |
| 0.6538 | Remote Similarity | NPD9379 | Approved |
| 0.6535 | Remote Similarity | NPD9552 | Approved |
| 0.6535 | Remote Similarity | NPD290 | Approved |
| 0.6476 | Remote Similarity | NPD2229 | Approved |
| 0.6476 | Remote Similarity | NPD2234 | Approved |
| 0.6476 | Remote Similarity | NPD2228 | Approved |
| 0.6437 | Remote Similarity | NPD9250 | Approved |
| 0.6415 | Remote Similarity | NPD9618 | Approved |
| 0.6415 | Remote Similarity | NPD1791 | Approved |
| 0.6415 | Remote Similarity | NPD1793 | Approved |
| 0.6415 | Remote Similarity | NPD9299 | Approved |
| 0.6415 | Remote Similarity | NPD1476 | Clinical (unspecified phase) |
| 0.6415 | Remote Similarity | NPD9614 | Approved |
| 0.6381 | Remote Similarity | NPD7635 | Approved |
| 0.6355 | Remote Similarity | NPD255 | Approved |
| 0.6355 | Remote Similarity | NPD256 | Approved |
| 0.6355 | Remote Similarity | NPD6671 | Approved |
| 0.6355 | Remote Similarity | NPD9342 | Approved |
| 0.6344 | Remote Similarity | NPD9258 | Approved |
| 0.6344 | Remote Similarity | NPD9256 | Approved |
| 0.6311 | Remote Similarity | NPD2684 | Approved |
| 0.63 | Remote Similarity | NPD9261 | Approved |
| 0.6296 | Remote Similarity | NPD9568 | Approved |
| 0.6296 | Remote Similarity | NPD405 | Clinical (unspecified phase) |
| 0.6296 | Remote Similarity | NPD9493 | Approved |
| 0.6286 | Remote Similarity | NPD6124 | Clinical (unspecified phase) |
| 0.6262 | Remote Similarity | NPD9281 | Approved |
| 0.625 | Remote Similarity | NPD556 | Approved |
| 0.6239 | Remote Similarity | NPD16 | Approved |
| 0.6239 | Remote Similarity | NPD9615 | Approved |
| 0.6239 | Remote Similarity | NPD856 | Approved |
| 0.6239 | Remote Similarity | NPD9616 | Approved |
| 0.6239 | Remote Similarity | NPD9613 | Approved |
| 0.6239 | Remote Similarity | NPD317 | Approved |
| 0.6239 | Remote Similarity | NPD313 | Approved |
| 0.6239 | Remote Similarity | NPD318 | Approved |
| 0.6226 | Remote Similarity | NPD821 | Approved |
| 0.6211 | Remote Similarity | NPD159 | Clinical (unspecified phase) |
| 0.6211 | Remote Similarity | NPD9251 | Approved |
| 0.6182 | Remote Similarity | NPD1759 | Phase 1 |
| 0.6182 | Remote Similarity | NPD9545 | Approved |
| 0.6182 | Remote Similarity | NPD316 | Approved |
| 0.6182 | Remote Similarity | NPD1548 | Phase 1 |
| 0.6182 | Remote Similarity | NPD2226 | Clinical (unspecified phase) |
| 0.6182 | Remote Similarity | NPD3091 | Approved |
| 0.6182 | Remote Similarity | NPD5303 | Approved |
| 0.6182 | Remote Similarity | NPD5304 | Approved |
| 0.6176 | Remote Similarity | NPD9697 | Approved |
| 0.6168 | Remote Similarity | NPD7159 | Clinical (unspecified phase) |
| 0.6126 | Remote Similarity | NPD4093 | Discontinued |
| 0.6117 | Remote Similarity | NPD3134 | Approved |
| 0.6111 | Remote Similarity | NPD911 | Approved |
| 0.6111 | Remote Similarity | NPD475 | Phase 2 |
| 0.6091 | Remote Similarity | NPD1758 | Phase 1 |
| 0.6075 | Remote Similarity | NPD7843 | Approved |
| 0.6071 | Remote Similarity | NPD5238 | Clinical (unspecified phase) |
| 0.6071 | Remote Similarity | NPD1751 | Approved |
| 0.6071 | Remote Similarity | NPD9381 | Approved |
| 0.6071 | Remote Similarity | NPD2286 | Discontinued |
| 0.6071 | Remote Similarity | NPD9384 | Approved |
| 0.6071 | Remote Similarity | NPD4059 | Approved |
| 0.6071 | Remote Similarity | NPD4589 | Approved |
| 0.6071 | Remote Similarity | NPD2932 | Approved |
| 0.6071 | Remote Similarity | NPD3019 | Approved |
| 0.6061 | Remote Similarity | NPD9612 | Approved |
| 0.6061 | Remote Similarity | NPD9611 | Approved |
| 0.6061 | Remote Similarity | NPD9609 | Approved |
| 0.6061 | Remote Similarity | NPD9495 | Approved |
| 0.6058 | Remote Similarity | NPD9624 | Approved |
| 0.6058 | Remote Similarity | NPD1358 | Approved |
| 0.6058 | Remote Similarity | NPD5373 | Approved |
| 0.6058 | Remote Similarity | NPD5374 | Approved |
| 0.6018 | Remote Similarity | NPD1983 | Approved |
| 0.6018 | Remote Similarity | NPD3421 | Phase 3 |
| 0.6018 | Remote Similarity | NPD915 | Approved |
| 0.6018 | Remote Similarity | NPD1981 | Approved |
| 0.6018 | Remote Similarity | NPD1980 | Approved |
| 0.6018 | Remote Similarity | NPD1671 | Clinical (unspecified phase) |
| 0.5982 | Remote Similarity | NPD1357 | Approved |
| 0.5965 | Remote Similarity | NPD422 | Phase 1 |
| 0.5965 | Remote Similarity | NPD3092 | Approved |
| 0.5965 | Remote Similarity | NPD3151 | Clinical (unspecified phase) |
| 0.5965 | Remote Similarity | NPD1201 | Approved |
| 0.5965 | Remote Similarity | NPD1535 | Discovery |
| 0.5965 | Remote Similarity | NPD5351 | Clinical (unspecified phase) |
| 0.5965 | Remote Similarity | NPD1610 | Phase 2 |
| 0.5965 | Remote Similarity | NPD5350 | Clinical (unspecified phase) |
| 0.5943 | Remote Similarity | NPD5451 | Approved |
| 0.5941 | Remote Similarity | NPD1616 | Discontinued |
| 0.5934 | Remote Similarity | NPD9491 | Approved |
| 0.593 | Remote Similarity | NPD9716 | Approved |
| 0.5914 | Remote Similarity | NPD9257 | Approved |
| 0.5914 | Remote Similarity | NPD9259 | Approved |
| 0.5913 | Remote Similarity | NPD1481 | Phase 2 |
| 0.5913 | Remote Similarity | NPD2337 | Clinical (unspecified phase) |
| 0.5913 | Remote Similarity | NPD2561 | Approved |
| 0.5913 | Remote Similarity | NPD522 | Approved |
| 0.5913 | Remote Similarity | NPD2562 | Approved |
| 0.5909 | Remote Similarity | NPD191 | Approved |
| 0.5909 | Remote Similarity | NPD709 | Approved |
| 0.5909 | Remote Similarity | NPD7157 | Approved |
| 0.59 | Remote Similarity | NPD9711 | Approved |
| 0.59 | Remote Similarity | NPD9710 | Approved |
| 0.5895 | Remote Similarity | NPD9249 | Phase 1 |
| 0.5893 | Remote Similarity | NPD7330 | Discontinued |
| 0.5888 | Remote Similarity | NPD2671 | Approved |
| 0.5888 | Remote Similarity | NPD2673 | Approved |
| 0.5882 | Remote Similarity | NPD4818 | Approved |
| 0.5882 | Remote Similarity | NPD855 | Approved |
| 0.5882 | Remote Similarity | NPD4817 | Approved |
| 0.5882 | Remote Similarity | NPD854 | Approved |
| 0.5862 | Remote Similarity | NPD4379 | Clinical (unspecified phase) |
| 0.5862 | Remote Similarity | NPD6582 | Phase 2 |
| 0.5862 | Remote Similarity | NPD4659 | Approved |
| 0.5862 | Remote Similarity | NPD1755 | Approved |
| 0.5862 | Remote Similarity | NPD6583 | Phase 3 |
| 0.5862 | Remote Similarity | NPD3600 | Clinical (unspecified phase) |
| 0.5862 | Remote Similarity | NPD9622 | Approved |
| 0.5856 | Remote Similarity | NPD7325 | Clinical (unspecified phase) |
| 0.5842 | Remote Similarity | NPD9712 | Approved |
| 0.5841 | Remote Similarity | NPD4235 | Clinical (unspecified phase) |
| 0.5841 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
| 0.5833 | Remote Similarity | NPD308 | Approved |
| 0.5826 | Remote Similarity | NPD1091 | Approved |
| 0.5825 | Remote Similarity | NPD3682 | Approved |
| 0.5825 | Remote Similarity | NPD3680 | Approved |
| 0.5825 | Remote Similarity | NPD4229 | Approved |
| 0.5825 | Remote Similarity | NPD4656 | Approved |
| 0.5825 | Remote Similarity | NPD4231 | Approved |
| 0.5825 | Remote Similarity | NPD3683 | Approved |
| 0.5825 | Remote Similarity | NPD3681 | Approved |
| 0.5825 | Remote Similarity | NPD5700 | Clinical (unspecified phase) |
| 0.5825 | Remote Similarity | NPD4658 | Approved |
| 0.5818 | Remote Similarity | NPD497 | Approved |
| 0.5812 | Remote Similarity | NPD9634 | Clinical (unspecified phase) |
| 0.5812 | Remote Similarity | NPD5311 | Approved |
| 0.5812 | Remote Similarity | NPD5310 | Approved |
| 0.5804 | Remote Similarity | NPD254 | Approved |
| 0.5789 | Remote Similarity | NPD4626 | Approved |
| 0.5789 | Remote Similarity | NPD3095 | Discontinued |
| 0.5789 | Remote Similarity | NPD2668 | Approved |
| 0.5789 | Remote Similarity | NPD2667 | 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.
