| Molecular Weight: | 150.1 |
| Volume: | 173.841 |
| LogP: | 3.153 |
| LogD: | 3.427 |
| LogS: | -2.147 |
| # Rotatable Bonds: | 1 |
| TPSA: | 20.23 |
| # H-Bond Aceptor: | 1 |
| # H-Bond Donor: | 1 |
| # Rings: | 1 |
| # Heavy Atoms: | 1 |
| QED Drug-Likeness Score: | 0.652 |
| Synthetic Accessibility Score: | 1.829 |
| Fsp3: | 0.4 |
| Lipinski Rule-of-5: | Accepted |
| Pfizer Rule: | Rejected |
| GSK Rule: | Accepted |
| BMS Rule: | 0 |
| Golden Triangle Rule: | Rejected |
| Chelating Alert: | 0 |
| PAINS Alert: | 0 |
| Caco-2 Permeability: | -4.387 |
| MDCK Permeability: | 2.4415587176918052e-05 |
| Pgp-inhibitor: | 0.006 |
| Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.006 |
| 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.975 |
| Blood-Brain-Barrier Penetration (BBB): | 0.814 |
| Plasma Protein Binding (PPB): | 93.89704132080078% |
| Volume Distribution (VD): | 2.469 |
| Pgp-substrate: | 7.50347375869751% |
| CYP1A2-inhibitor: | 0.922 |
| CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.765 |
| CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.491 |
| CYP2C9-substrate: | 0.874 |
| CYP2D6-inhibitor: | 0.811 |
| CYP2D6-substrate: | 0.886 |
| CYP3A4-inhibitor: | 0.192 |
| CYP3A4-substrate: | 0.454 |
| Clearance (CL): | 9.444 |
| Half-life (T1/2): | 0.682 |
| hERG Blockers: | 0.011 |
| Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.137 |
| AMES Toxicity: | 0.053 |
| Rat Oral Acute Toxicity: | 0.276 |
| Maximum Recommended Daily Dose: | 0.327 |
| Skin Sensitization: | 0.253 |
| Carcinogencity: | 0.287 |
| Eye Corrosion: | 0.82 |
| Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.603 |
Natural Product: NPC259512| Natural Product ID: | NPC259512 |
| Common Name*: | Thymol |
| IUPAC Name: | 5-methyl-2-propan-2-ylphenol |
| Synonyms: | Eftab; Gppe Mthwsh Tab; Listerine; Sotol; Tellodont; Tellora; Thymol; Valda |
| Standard InCHIKey: | MGSRCZKZVOBKFT-UHFFFAOYSA-N |
| Standard InCHI: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 |
| SMILES: | Cc1ccc(c(c1)O)C(C)C |
| Synthetic Gene Cluster: | n.a. |
| ChEMBL Identifier: | CHEMBL29411 |
| PubChem CID: |
6989 |
| 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 |
|---|---|---|---|---|---|---|---|---|
| NPO29276 | NPC259512 | Other (raw) | Essential Oil | 1400 | 1400 | 1400 | mg/100g | Database [DUKE] |
| NPO25443 | NPC259512 | Raw | Fruit | 1.05 | 0.1 | 2 | mg/100g | Database [DUKE] |
| NPO20414 | NPC259512 | Raw | Leaf | 141.5 | 141.5 | 141.5 | mg/100g | Database [DUKE] |
| NPO17550 | NPC259512 | Other | Plant | 8.6 | 8.6 | 8.6 | mg/100g | Database [DUKE] |
| NPO29169 | NPC259512 | Other | Plant | 250 | 0 | 500 | mg/100g | Database [DUKE] |
| NPO19472 | NPC259512 | Other | Plant | 1205.75 | 1.5 | 2410 | mg/100g | Database [DUKE] |
| NPO23226 | NPC259512 | n.a. | Plant | 701.75 | 0.5 | 1403 | mg/100g | Database [DUKE] |
| NPO8545 | NPC259512 | Other | Shoot | 0.25 | 0.2 | 0.3 | mg/100g | Database [DUKE] |
| NPO14579 | NPC259512 | Other | Shoot | 0.8 | 0.1 | 1.5 | mg/100g | Database [DUKE] |
| NPO17550 | NPC259512 | Other | Shoot | 15.75 | 8.5 | 23 | mg/100g | Database [DUKE] |
☑ 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 |
|---|---|---|---|---|---|---|---|---|
| NPT589 | Individual Protein | Serum albumin | Bos taurus | Log 1/C | = | 4.66 | n.a. | PMID[507425] |
| NPT31 | Individual Protein | Cyclooxygenase-2 | Homo sapiens | Inhibition | < | 30.0 | % | PMID[507433] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 6000.0 | nM | PMID[507438] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 62500.0 | nM | PMID[507438] |
| NPT483 | Individual Protein | Prelamin-A/C | Homo sapiens | Potency | = | 794.3 | nM | PMID[507440] |
| NPT484 | Individual Protein | Luciferin 4-monooxygenase | Photinus pyralis | Potency | n.a. | 40533.4 | nM | PMID[507440] |
| NPT1841 | Individual Protein | Transient receptor potential cation channel subfamily M member 8 | Rattus norvegicus | IC50 | = | 169100.0 | nM | PMID[507446] |
| NPT1841 | Individual Protein | Transient receptor potential cation channel subfamily M member 8 | Rattus norvegicus | IC50 | = | 314600.0 | nM | PMID[507446] |
| NPT1841 | Individual Protein | Transient receptor potential cation channel subfamily M member 8 | Rattus norvegicus | EC50 | = | 52200.0 | nM | PMID[507446] |
| NPT1841 | Individual Protein | Transient receptor potential cation channel subfamily M member 8 | Rattus norvegicus | Efficacy | = | 31.15 | % | PMID[507446] |
| NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | IC50 | = | 125400.0 | nM | PMID[507446] |
| NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | EC50 | = | 286600.0 | nM | PMID[507446] |
| NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | Efficacy | = | 118.7 | % | PMID[507446] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 6000.0 | nM | PMID[507446] |
| NPT113 | Cell Line | RAW264.7 | Mus musculus | Survival | = | 36.5 | % | PMID[507463] |
| NPT2691 | Individual Protein | Voltage-gated L-type calcium channel alpha-1C subunit | Homo sapiens | IC50 | = | 158000.0 | nM | PMID[507465] |
| NPT603 | Individual Protein | Olfactory receptor 5K1 | Homo sapiens | Inhibition | >= | 75.0 | % | PMID[507466] |
| NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | IC50 | = | 458230.0 | nM | PMID[507469] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | IC50 | = | 5925000.0 | nM | PMID[507472] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | IC50 | > | 500000.0 | nM | PMID[507475] |
| NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Inhibition | = | 29.4 | % | PMID[507475] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 60255.96 | nM | PMID[507476] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 60000.0 | nM | PMID[507476] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 20000.0 | nM | PMID[507476] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | Activity | = | 140.0 | % | PMID[507481] |
| NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | EC50 | = | 86900.0 | nM | PMID[507481] |
| NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 61130.6 | nM | PubChem BioAssay data set |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 61130.6 | nM | PubChem BioAssay data set |
| NPT153 | Individual Protein | Androgen Receptor | Homo sapiens | Potency | n.a. | 61644.8 | nM | PubChem BioAssay data set |
| NPT162 | Individual Protein | Heat shock protein beta-1 | Homo sapiens | Potency | n.a. | 54941 | nM | PubChem BioAssay data set |
| NPT27 | Others | Unspecified | Log k' w | = | 3.092 | n.a. | PMID[507425] | |
| NPT35 | Others | n.a. | LogP | = | 3.3 | n.a. | PMID[507425] | |
| NPT32 | Organism | Mus musculus | Mus musculus | HD50 | = | 30.0 | mg kg-1 | PMID[507426] |
| NPT32 | Organism | Mus musculus | Mus musculus | LD50 | = | 100.0 | mg.kg-1 | PMID[507426] |
| NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | IC50 | = | 494000.0 | nM | PMID[507427] |
| NPT35 | Others | n.a. | LogP | = | 3.3 | n.a. | PMID[507427] | |
| NPT35 | Others | n.a. | pKa | = | 10.7 | n.a. | PMID[507427] | |
| NPT35 | Others | n.a. | LogD | = | 3.3 | n.a. | PMID[507427] | |
| NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | Log 1/I50 | = | 3.31 | 1/M | PMID[507427] |
| NPT27 | Others | Unspecified | Log C | = | -3.574 | n.a. | PMID[507428] | |
| NPT22420 | ORGANISM | Rana pipiens | Rana pipiens | Log MBC | = | -0.52 | n.a. | PMID[507428] |
| NPT35 | Others | n.a. | Log PNalk | = | 1.4 | n.a. | PMID[507429] | |
| NPT27 | Others | Unspecified | Activity | = | 11.7 | % | PMID[507430] | |
| NPT27 | Others | Unspecified | Activity | = | 73.4 | % | PMID[507430] | |
| NPT27 | Others | Unspecified | Activity | = | 39.1 | % | PMID[507430] | |
| NPT27 | Others | Unspecified | Activity | = | 17.4 | % | PMID[507430] | |
| NPT35 | Others | n.a. | pKa | = | 10.6 | n.a. | PMID[507430] | |
| NPT605 | Organism | Homo sapiens | Homo sapiens | log Kp | = | -4.83 | cm/s | PMID[507430] |
| NPT27 | Others | Unspecified | log Pe | = | -4.34 | cm/s | PMID[507430] | |
| NPT27 | Others | Unspecified | Activity | = | 13.9 | % | PMID[507430] | |
| NPT27 | Others | Unspecified | Activity | = | 66.2 | % | PMID[507430] | |
| NPT27 | Others | Unspecified | log Pe | = | -4.11 | cm/s | PMID[507430] | |
| NPT27 | Others | Unspecified | log Kp | = | -3.68 | cm/s | PMID[507430] | |
| NPT27 | Others | Unspecified | log Pe | = | -4.23 | cm/s | PMID[507430] | |
| NPT35 | Others | n.a. | LogP | = | 3.3 | n.a. | PMID[507431] | |
| NPT615 | Tissue | Skin | Homo sapiens | log Kp | = | -4.83 | n.a. | PMID[507431] |
| NPT27 | Others | Unspecified | log Pe | = | -4.34 | n.a. | PMID[507431] | |
| NPT615 | Tissue | Skin | Homo sapiens | log Kp | = | -4.83 | n.a. | PMID[507432] |
| NPT1348 | Organism | Psoroptes cuniculi | Psoroptes cuniculi | Activity | = | 100.0 | % | PMID[507434] |
| NPT4829 | Organism | Prevotella melaninogenica | Prevotella melaninogenica | MIC | = | 200.0 | ug.mL-1 | PMID[507435] |
| NPT1128 | Organism | Prevotella intermedia | Prevotella intermedia | MIC | = | 200.0 | ug.mL-1 | PMID[507435] |
| NPT5408 | Organism | Capnocytophaga ochracea | Capnocytophaga ochracea | MIC | = | 100.0 | ug.mL-1 | PMID[507435] |
| NPT1484 | Organism | Fusobacterium nucleatum | Fusobacterium nucleatum | MIC | = | 50.0 | ug.mL-1 | PMID[507435] |
| NPT878 | Organism | Streptococcus mutans | Streptococcus mutans | MIC | = | 400.0 | ug.mL-1 | PMID[507435] |
| NPT1483 | Organism | Streptococcus sobrinus | Streptococcus sobrinus | MIC | = | 200.0 | ug.mL-1 | PMID[507435] |
| NPT1483 | Organism | Streptococcus sobrinus | Streptococcus sobrinus | MIC | = | 400.0 | ug.mL-1 | PMID[507435] |
| NPT1129 | Organism | Actinomyces viscosus | Actinomyces viscosus | MIC | = | 200.0 | ug.mL-1 | PMID[507435] |
| NPT1127 | Organism | Porphyromonas gingivalis | Porphyromonas gingivalis | MIC | = | 200.0 | ug.mL-1 | PMID[507435] |
| NPT2 | Others | Unspecified | Ki | = | 8200.0 | nM | PMID[507436] | |
| NPT167 | Organism | Propionibacterium acnes | Propionibacterium acnes | MIC | = | 200.0 | ug.mL-1 | PMID[507437] |
| NPT35 | Others | n.a. | Solubility | = | 979.0 | ug.mL-1 | PMID[507439] | |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | Activity | = | 99.0 | % | PMID[507442] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | Inhibition | = | 37.4 | % | PMID[507442] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC50 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC50 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC | = | 128.0 | ug ml-1 | PMID[507443] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC | = | 32.0 | ug.mL-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC50 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MBC | = | 64.0 | ug ml-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | = | 32.0 | ug.mL-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC50 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MBC | = | 64.0 | ug ml-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC | = | 32.0 | ug.mL-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC50 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MBC | = | 64.0 | ug ml-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC | = | 32.0 | ug.mL-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC50 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MBC | = | 64.0 | ug ml-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MIC | = | 32.0 | ug.mL-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MIC50 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MIC90 | = | 128.0 | ug.mL-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MBC | = | 64.0 | ug ml-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MBC50 | = | 256.0 | ug ml-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MBC90 | = | 512.0 | ug ml-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC | = | 4.0 | ug.mL-1 | PMID[507443] |
| NPT4025 | Organism | Staphylococcus hominis | Staphylococcus hominis | MIC90 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | = | 4.0 | ug.mL-1 | PMID[507443] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC90 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC | = | 4.0 | ug.mL-1 | PMID[507443] |
| NPT1477 | Organism | Staphylococcus haemolyticus | Staphylococcus haemolyticus | MIC90 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC | = | 4.0 | ug.mL-1 | PMID[507443] |
| NPT4427 | Organism | Staphylococcus simulans | Staphylococcus simulans | MIC90 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MIC | = | 4.0 | ug.mL-1 | PMID[507443] |
| NPT4428 | Organism | Staphylococcus sciuri | Staphylococcus sciuri | MIC90 | = | 64.0 | ug.mL-1 | PMID[507443] |
| NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[507444] |
| NPT694 | Individual Protein | UDP-glucuronosyltransferase 1-3 | Homo sapiens | Activity | = | 69.0 | pm/min/mg | PMID[507444] |
| NPT902 | Individual Protein | UDP-glucuronosyltransferase 1A4 | Homo sapiens | Activity | = | 15.0 | pm/min/mg | PMID[507444] |
| NPT702 | Individual Protein | UDP-glucuronosyltransferase 1-6 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[507444] |
| NPT703 | Individual Protein | UDP-glucuronosyltransferase 1-9 | Homo sapiens | Activity | = | 400.0 | pm/min/mg | PMID[507444] |
| NPT696 | Individual Protein | UDP-glucuronosyltransferase 2A1 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[507444] |
| NPT704 | Individual Protein | UDP-glucuronosyltransferase 2B15 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[507444] |
| NPT35 | Others | n.a. | LogD | = | 3.3 | n.a. | PMID[507445] | |
| NPT2 | Others | Unspecified | Efficacy | = | 34.7 | % | PMID[507446] | |
| NPT2 | Others | Unspecified | EC50 | = | 84100.0 | nM | PMID[507446] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 2511.9 | nM | PMID[507447] | |
| NPT450 | Organism | Meloidogyne incognita | Meloidogyne incognita | EC50 | = | 160.0 | ug.mL-1 | PMID[507448] |
| NPT450 | Organism | Meloidogyne incognita | Meloidogyne incognita | EC50 | = | 280.0 | ug.mL-1 | PMID[507448] |
| NPT450 | Organism | Meloidogyne incognita | Meloidogyne incognita | EC50 | = | 390.0 | ug.mL-1 | PMID[507448] |
| NPT562 | Organism | Colletotrichum gloeosporioides | Colletotrichum gloeosporioides | IZ | = | 0.0 | mm | PMID[507449] |
| NPT851 | Organism | Colletotrichum fragariae | Colletotrichum fragariae | IZ | = | 0.0 | mm | PMID[507449] |
| NPT1096 | Organism | Colletotrichum acutatum | Colletotrichum acutatum | IZ | = | 0.0 | mm | PMID[507449] |
| NPT3636 | Organism | Penicillium marneffei | Penicillium marneffei | IZ | = | 7.0 | mm | PMID[507450] |
| NPT21 | Organism | Aspergillus niger | Aspergillus niger | IZ | = | 8.0 | mm | PMID[507450] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | IZ | = | 9.0 | mm | PMID[507450] |
| NPT19 | Organism | Escherichia coli | Escherichia coli | IZ | = | 8.0 | mm | PMID[507450] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 31.0 | % | PMID[507450] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 27.5 | % | PMID[507450] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 22.5 | % | PMID[507450] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 16.0 | % | PMID[507450] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Inhibition | = | 10.0 | % | PMID[507450] |
| NPT348 | Organism | Myzus persicae | Myzus persicae | EC50 | = | 30.9 | nmol/cm2 | PMID[507451] |
| NPT2528 | Organism | Rhopalosiphum padi | Rhopalosiphum padi | EC50 | = | 23.7 | nmol/cm2 | PMID[507451] |
| NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | EC50 | = | 3.6 | nmol/cm2 | PMID[507451] |
| NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | EC50 | = | 4.0 | ug.mL-1 | PMID[507452] |
| NPT27 | Others | Unspecified | Drugexcretion | = | 3.2 | mg | PMID[507453] | |
| NPT2557 | Organism | Dermatophagoides pteronyssinus | Dermatophagoides pteronyssinus | Ratio | = | 1.0 | n.a. | PMID[507454] |
| NPT2525 | Organism | Dermatophagoides farinae | Dermatophagoides farinae | Ratio | = | 1.0 | n.a. | PMID[507454] |
| NPT2557 | Organism | Dermatophagoides pteronyssinus | Dermatophagoides pteronyssinus | LD50 | = | 68.5 | mg/m2 | PMID[507454] |
| NPT2525 | Organism | Dermatophagoides farinae | Dermatophagoides farinae | LD50 | = | 90.3 | mg/m2 | PMID[507454] |
| NPT734 | Organism | Musca domestica | Musca domestica | LD50 | = | 26.3 | ug | PMID[507455] |
| NPT735 | Individual Protein | GABA receptor subunit | Musca domestica | Activity | = | 180.0 | % | PMID[507455] |
| NPT724 | Organism | Corticium | Corticium | GI | = | 100.0 | % | PMID[507456] |
| NPT724 | Organism | Corticium | Corticium | GI | = | 71.0 | % | PMID[507456] |
| NPT723 | Organism | Pythium | Pythium | GI | = | 100.0 | % | PMID[507456] |
| NPT723 | Organism | Pythium | Pythium | GI | = | 93.0 | % | PMID[507456] |
| NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | GI | = | 71.0 | % | PMID[507457] |
| NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | GI | = | 28.3 | % | PMID[507457] |
| NPT723 | Organism | Pythium | Pythium | GI | = | 93.0 | % | PMID[507457] |
| NPT723 | Organism | Pythium | Pythium | GI | = | 29.6 | % | PMID[507457] |
| NPT1 | Others | Radical scavenging activity | Activity | = | 29.49 | % | PMID[507458] | |
| NPT1 | Others | Radical scavenging activity | Activity | = | 21.28 | % | PMID[507458] | |
| NPT1 | Others | Radical scavenging activity | Activity | = | 14.66 | % | PMID[507458] | |
| NPT1 | Others | Radical scavenging activity | Activity | = | 5.49 | % | PMID[507458] | |
| NPT1 | Others | Radical scavenging activity | Activity | = | 3.07 | % | PMID[507458] | |
| NPT1 | Others | Radical scavenging activity | IC50 | = | 167.57 | ug.mL-1 | PMID[507458] | |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | UI | = | 1.98 | n.a. | PMID[507459] |
| NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Inhibition | = | 9.1 | % | PMID[507459] |
| NPT20 | Organism | Candida albicans | Candida albicans | IZ | = | 8.0 | mm | PMID[507460] |
| NPT173 | Organism | Klebsiella pneumoniae | Klebsiella pneumoniae | IZ | = | 6.0 | mm | PMID[507460] |
| NPT19 | Organism | Escherichia coli | Escherichia coli | IZ | = | 3.0 | mm | PMID[507460] |
| NPT20 | Organism | Candida albicans | Candida albicans | IZ | = | 6.0 | mm | PMID[507460] |
| NPT20 | Organism | Candida albicans | Candida albicans | MIC | = | 100.0 | ug.mL-1 | PMID[507460] |
| NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | IZ | = | 10.0 | mm | PMID[507460] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | IZ | = | 18.0 | mm | PMID[507460] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | IZ | = | 12.0 | mm | PMID[507460] |
| NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | MIC | = | 62.5 | ug.mL-1 | PMID[507460] |
| NPT173 | Organism | Klebsiella pneumoniae | Klebsiella pneumoniae | MIC | = | 250.0 | ug.mL-1 | PMID[507460] |
| NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | = | 32.25 | ug.mL-1 | PMID[507460] |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 125.0 | ug.mL-1 | PMID[507460] |
| NPT720 | Organism | Enterobacter aerogenes | Enterobacter aerogenes | MIC | = | 125.0 | ug.mL-1 | PMID[507460] |
| NPT720 | Organism | Enterobacter aerogenes | Enterobacter aerogenes | IZ | = | 8.0 | mm | PMID[507460] |
| NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | = | 100.0 | ug.mL-1 | PMID[507460] |
| NPT20 | Organism | Candida albicans | Candida albicans | IZ | = | 5.0 | mm | PMID[507460] |
| NPT878 | Organism | Streptococcus mutans | Streptococcus mutans | IZ | = | 11.0 | mm | PMID[507460] |
| NPT878 | Organism | Streptococcus mutans | Streptococcus mutans | MIC | = | 62.5 | ug.mL-1 | PMID[507460] |
| NPT32 | Organism | Mus musculus | Mus musculus | TIME | = | 0.25 | hr | PMID[507461] |
| NPT32 | Organism | Mus musculus | Mus musculus | ED50 | = | 35.8 | mg.kg-1 | PMID[507461] |
| NPT32 | Organism | Mus musculus | Mus musculus | TD50 | = | 120.7 | mg kg-1 | PMID[507461] |
| NPT32 | Organism | Mus musculus | Mus musculus | Ratio TD50/ED50 | = | 3.4 | n.a. | PMID[507461] |
| NPT35 | Others | n.a. | log K | = | -0.12 | n.a. | PMID[507462] | |
| NPT35 | Others | n.a. | Retention_time | = | 1.285 | min | PMID[507462] | |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | EC50 | = | 12.85 | ug.mL-1 | PMID[507463] |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | EC50 | = | 23.93 | ug.mL-1 | PMID[507463] |
| NPT2 | Others | Unspecified | AC50 | n.a. | 707.9 | nM | PMID[507464] | |
| NPT2 | Others | Unspecified | Ac50 | n.a. | 0.7079 | uM | PMID[507464] | |
| NPT2 | Others | Unspecified | Ac50 | n.a. | 0.631 | uM | PMID[507464] | |
| NPT2 | Others | Unspecified | AC50 | n.a. | 631.0 | nM | PMID[507464] | |
| NPT25503 | SINGLE PROTEIN | Heat sensitive channel TRPV3 | Rattus norvegicus | Emax | = | 49.4 | % | PMID[507467] |
| NPT25503 | SINGLE PROTEIN | Heat sensitive channel TRPV3 | Rattus norvegicus | EC50 | = | 29000.0 | nM | PMID[507467] |
| NPT35 | Others | n.a. | LogD | = | 3.1 | n.a. | PMID[507468] | |
| NPT35 | Others | n.a. | LogD | = | 3.3 | n.a. | PMID[507468] | |
| NPT35 | Others | n.a. | LogP | = | 3.3 | n.a. | PMID[507468] | |
| NPT67 | Individual Protein | Cholinesterase | Equus caballus | IC50 | = | 226130.0 | nM | PMID[507469] |
| NPT4924 | Organism | Haemonchus contortus | Haemonchus contortus | IC50 | = | 3660000.0 | nM | PMID[507470] |
| NPT4924 | Organism | Haemonchus contortus | Haemonchus contortus | IC50 | = | 16570000.0 | nM | PMID[507470] |
| NPT35 | Others | n.a. | Activity | = | 0.22 | equiv | PMID[507471] | |
| NPT35 | Others | n.a. | Activity | = | 0.013 | equiv | PMID[507471] | |
| NPT35 | Others | n.a. | Activity | = | 0.3 | equiv | PMID[507471] | |
| NPT35 | Others | n.a. | Activity | = | 0.24 | equiv | PMID[507471] | |
| NPT35 | Others | n.a. | Activity | = | 0.16 | equiv | PMID[507471] | |
| NPT35 | Others | n.a. | Activity | = | 0.0 | equiv | PMID[507471] | |
| NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 2.5 | ug.mL-1 | PMID[507473] |
| NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | = | 2.5 | ug.mL-1 | PMID[507473] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 17.57 | % | PMID[507474] |
| NPT1190 | Organism | Salmonella enterica | Salmonella enterica | Survival | = | 70.0 | % | PMID[507477] |
| NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 16.8 | % | PMID[507478] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.51 | % | PMID[507479] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[507480] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[507480] |
| NPT2 | Others | Unspecified | Potency | n.a. | 54941 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 48966.2 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 61130.6 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 24336.5 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 16785.5 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 76958.8 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 54482.7 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 17228.9 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 48557.7 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 26601.1 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 68589.6 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 29849.3 | nM | PubChem BioAssay data set | |
| NPT2 | Others | Unspecified | Potency | n.a. | 3.1 | nM | PubChem BioAssay data set |
☑ 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 NPC259512 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 | NPC312132 |
| 0.989 | High Similarity | NPC6597 |
| 0.989 | High Similarity | NPC79241 |
| 0.9677 | High Similarity | NPC72729 |
| 0.957 | High Similarity | NPC33675 |
| 0.957 | High Similarity | NPC299762 |
| 0.9556 | High Similarity | NPC231150 |
| 0.9375 | High Similarity | NPC475225 |
| 0.9368 | High Similarity | NPC252105 |
| 0.9348 | High Similarity | NPC245187 |
| 0.9271 | High Similarity | NPC235762 |
| 0.9271 | High Similarity | NPC471228 |
| 0.9263 | High Similarity | NPC174911 |
| 0.9239 | High Similarity | NPC55903 |
| 0.9222 | High Similarity | NPC27974 |
| 0.914 | High Similarity | NPC152415 |
| 0.913 | High Similarity | NPC304541 |
| 0.913 | High Similarity | NPC306074 |
| 0.9111 | High Similarity | NPC407 |
| 0.9111 | High Similarity | NPC307235 |
| 0.9091 | High Similarity | NPC66834 |
| 0.9082 | High Similarity | NPC47284 |
| 0.9082 | High Similarity | NPC117115 |
| 0.9053 | High Similarity | NPC77492 |
| 0.9043 | High Similarity | NPC8392 |
| 0.9032 | High Similarity | NPC147284 |
| 0.9032 | High Similarity | NPC162314 |
| 0.9032 | High Similarity | NPC3358 |
| 0.9032 | High Similarity | NPC94139 |
| 0.9032 | High Similarity | NPC210497 |
| 0.9032 | High Similarity | NPC306884 |
| 0.9022 | High Similarity | NPC192 |
| 0.9 | High Similarity | NPC64586 |
| 0.9 | High Similarity | NPC155393 |
| 0.899 | High Similarity | NPC310456 |
| 0.899 | High Similarity | NPC21594 |
| 0.899 | High Similarity | NPC53740 |
| 0.898 | High Similarity | NPC272029 |
| 0.898 | High Similarity | NPC238696 |
| 0.898 | High Similarity | NPC475580 |
| 0.8969 | High Similarity | NPC12221 |
| 0.8969 | High Similarity | NPC477685 |
| 0.8913 | High Similarity | NPC258219 |
| 0.8911 | High Similarity | NPC58865 |
| 0.89 | High Similarity | NPC151477 |
| 0.8889 | High Similarity | NPC150837 |
| 0.8889 | High Similarity | NPC286904 |
| 0.8866 | High Similarity | NPC248396 |
| 0.8866 | High Similarity | NPC129373 |
| 0.8866 | High Similarity | NPC48730 |
| 0.8854 | High Similarity | NPC152097 |
| 0.8854 | High Similarity | NPC156313 |
| 0.8842 | High Similarity | NPC222146 |
| 0.883 | High Similarity | NPC29373 |
| 0.883 | High Similarity | NPC271440 |
| 0.8812 | High Similarity | NPC306295 |
| 0.8804 | High Similarity | NPC19680 |
| 0.8788 | High Similarity | NPC218879 |
| 0.8788 | High Similarity | NPC244513 |
| 0.8788 | High Similarity | NPC227458 |
| 0.8776 | High Similarity | NPC80800 |
| 0.8763 | High Similarity | NPC252821 |
| 0.8763 | High Similarity | NPC122005 |
| 0.8763 | High Similarity | NPC260775 |
| 0.8738 | High Similarity | NPC224527 |
| 0.8737 | High Similarity | NPC76938 |
| 0.8737 | High Similarity | NPC316301 |
| 0.8737 | High Similarity | NPC27323 |
| 0.8737 | High Similarity | NPC289769 |
| 0.8725 | High Similarity | NPC299568 |
| 0.8725 | High Similarity | NPC186385 |
| 0.8723 | High Similarity | NPC155908 |
| 0.8723 | High Similarity | NPC204210 |
| 0.8713 | High Similarity | NPC158253 |
| 0.8713 | High Similarity | NPC232523 |
| 0.8713 | High Similarity | NPC204901 |
| 0.8713 | High Similarity | NPC320439 |
| 0.871 | High Similarity | NPC242240 |
| 0.871 | High Similarity | NPC318325 |
| 0.871 | High Similarity | NPC123273 |
| 0.87 | High Similarity | NPC37802 |
| 0.8696 | High Similarity | NPC23167 |
| 0.8687 | High Similarity | NPC269212 |
| 0.8687 | High Similarity | NPC108497 |
| 0.8673 | High Similarity | NPC70677 |
| 0.8673 | High Similarity | NPC130756 |
| 0.8673 | High Similarity | NPC12931 |
| 0.8673 | High Similarity | NPC225506 |
| 0.866 | High Similarity | NPC474073 |
| 0.866 | High Similarity | NPC475078 |
| 0.8654 | High Similarity | NPC250323 |
| 0.8654 | High Similarity | NPC228452 |
| 0.8646 | High Similarity | NPC32714 |
| 0.8646 | High Similarity | NPC274678 |
| 0.8641 | High Similarity | NPC132720 |
| 0.8627 | High Similarity | NPC174981 |
| 0.8614 | High Similarity | NPC201662 |
| 0.8614 | High Similarity | NPC99836 |
| 0.8614 | High Similarity | NPC12640 |
| 0.8602 | High Similarity | NPC25493 |
| 0.8602 | High Similarity | NPC113460 |
| 0.8587 | High Similarity | NPC197783 |
| 0.8571 | High Similarity | NPC715 |
| 0.8558 | High Similarity | NPC266937 |
| 0.8558 | High Similarity | NPC260323 |
| 0.8558 | High Similarity | NPC470770 |
| 0.8558 | High Similarity | NPC54373 |
| 0.8558 | High Similarity | NPC77772 |
| 0.8558 | High Similarity | NPC176279 |
| 0.8558 | High Similarity | NPC469912 |
| 0.8558 | High Similarity | NPC151537 |
| 0.8557 | High Similarity | NPC202986 |
| 0.8544 | High Similarity | NPC19808 |
| 0.8544 | High Similarity | NPC33728 |
| 0.8544 | High Similarity | NPC314187 |
| 0.8542 | High Similarity | NPC128062 |
| 0.8515 | High Similarity | NPC471350 |
| 0.8511 | High Similarity | NPC177420 |
| 0.8511 | High Similarity | NPC280347 |
| 0.8511 | High Similarity | NPC70436 |
| 0.85 | High Similarity | NPC168393 |
| 0.85 | High Similarity | NPC233827 |
| 0.85 | High Similarity | NPC24327 |
| 0.85 | High Similarity | NPC12870 |
| 0.8491 | Intermediate Similarity | NPC195922 |
| 0.8485 | Intermediate Similarity | NPC130103 |
| 0.8485 | Intermediate Similarity | NPC211885 |
| 0.8478 | Intermediate Similarity | NPC248817 |
| 0.8478 | Intermediate Similarity | NPC175313 |
| 0.8476 | Intermediate Similarity | NPC177962 |
| 0.8476 | Intermediate Similarity | NPC46940 |
| 0.8476 | Intermediate Similarity | NPC62867 |
| 0.8476 | Intermediate Similarity | NPC302371 |
| 0.8476 | Intermediate Similarity | NPC26615 |
| 0.8469 | Intermediate Similarity | NPC225464 |
| 0.8469 | Intermediate Similarity | NPC32674 |
| 0.8462 | Intermediate Similarity | NPC141782 |
| 0.8462 | Intermediate Similarity | NPC168855 |
| 0.8462 | Intermediate Similarity | NPC224870 |
| 0.8462 | Intermediate Similarity | NPC13482 |
| 0.8454 | Intermediate Similarity | NPC144682 |
| 0.8447 | Intermediate Similarity | NPC11554 |
| 0.8431 | Intermediate Similarity | NPC54765 |
| 0.8431 | Intermediate Similarity | NPC155072 |
| 0.8431 | Intermediate Similarity | NPC271274 |
| 0.8431 | Intermediate Similarity | NPC469913 |
| 0.8421 | Intermediate Similarity | NPC55561 |
| 0.8421 | Intermediate Similarity | NPC312304 |
| 0.8416 | Intermediate Similarity | NPC120719 |
| 0.8416 | Intermediate Similarity | NPC102216 |
| 0.8416 | Intermediate Similarity | NPC323810 |
| 0.8411 | Intermediate Similarity | NPC246760 |
| 0.8411 | Intermediate Similarity | NPC84999 |
| 0.84 | Intermediate Similarity | NPC51015 |
| 0.8396 | Intermediate Similarity | NPC23804 |
| 0.8396 | Intermediate Similarity | NPC190212 |
| 0.8396 | Intermediate Similarity | NPC319803 |
| 0.8384 | Intermediate Similarity | NPC92730 |
| 0.8384 | Intermediate Similarity | NPC128723 |
| 0.8381 | Intermediate Similarity | NPC95716 |
| 0.837 | Intermediate Similarity | NPC474354 |
| 0.837 | Intermediate Similarity | NPC124436 |
| 0.837 | Intermediate Similarity | NPC265146 |
| 0.8367 | Intermediate Similarity | NPC292730 |
| 0.8367 | Intermediate Similarity | NPC473388 |
| 0.8367 | Intermediate Similarity | NPC132271 |
| 0.8367 | Intermediate Similarity | NPC82664 |
| 0.8367 | Intermediate Similarity | NPC216520 |
| 0.835 | Intermediate Similarity | NPC474352 |
| 0.8333 | Intermediate Similarity | NPC138942 |
| 0.8333 | Intermediate Similarity | NPC239291 |
| 0.8333 | Intermediate Similarity | NPC45040 |
| 0.8318 | Intermediate Similarity | NPC249270 |
| 0.8317 | Intermediate Similarity | NPC249828 |
| 0.8317 | Intermediate Similarity | NPC146798 |
| 0.8317 | Intermediate Similarity | NPC24404 |
| 0.8317 | Intermediate Similarity | NPC313030 |
| 0.8317 | Intermediate Similarity | NPC168829 |
| 0.8317 | Intermediate Similarity | NPC71002 |
| 0.8317 | Intermediate Similarity | NPC85479 |
| 0.8317 | Intermediate Similarity | NPC106396 |
| 0.8317 | Intermediate Similarity | NPC222522 |
| 0.8317 | Intermediate Similarity | NPC168303 |
| 0.8317 | Intermediate Similarity | NPC302219 |
| 0.8317 | Intermediate Similarity | NPC242342 |
| 0.8317 | Intermediate Similarity | NPC94351 |
| 0.8317 | Intermediate Similarity | NPC53051 |
| 0.8302 | Intermediate Similarity | NPC166995 |
| 0.8302 | Intermediate Similarity | NPC471179 |
| 0.83 | Intermediate Similarity | NPC10588 |
| 0.83 | Intermediate Similarity | NPC294741 |
| 0.83 | Intermediate Similarity | NPC166761 |
| 0.8298 | Intermediate Similarity | NPC184169 |
| 0.8286 | Intermediate Similarity | NPC296683 |
| 0.8283 | Intermediate Similarity | NPC109955 |
| 0.8283 | Intermediate Similarity | NPC88420 |
| 0.828 | Intermediate Similarity | NPC93843 |
| 0.828 | Intermediate Similarity | NPC474211 |
| 0.8269 | Intermediate Similarity | NPC95344 |
| 0.8265 | Intermediate Similarity | NPC26244 |
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 NPC259512 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 | NPD288 | Approved |
| 0.967 | High Similarity | NPD844 | Approved |
| 0.9062 | High Similarity | NPD289 | Clinical (unspecified phase) |
| 0.9032 | High Similarity | NPD845 | Approved |
| 0.8737 | High Similarity | NPD1432 | Clinical (unspecified phase) |
| 0.8725 | High Similarity | NPD4750 | Phase 3 |
| 0.8571 | High Similarity | NPD3020 | Approved |
| 0.8529 | High Similarity | NPD2342 | Discontinued |
| 0.8476 | Intermediate Similarity | NPD7635 | Approved |
| 0.8454 | Intermediate Similarity | NPD1809 | Phase 2 |
| 0.8431 | Intermediate Similarity | NPD1445 | Approved |
| 0.8431 | Intermediate Similarity | NPD1444 | Approved |
| 0.837 | Intermediate Similarity | NPD111 | Approved |
| 0.8265 | Intermediate Similarity | NPD2859 | Approved |
| 0.8265 | Intermediate Similarity | NPD2860 | Approved |
| 0.8218 | Intermediate Similarity | NPD940 | Approved |
| 0.8218 | Intermediate Similarity | NPD846 | Approved |
| 0.819 | Intermediate Similarity | NPD3022 | Approved |
| 0.819 | Intermediate Similarity | NPD3021 | Approved |
| 0.819 | Intermediate Similarity | NPD1792 | Phase 2 |
| 0.8163 | Intermediate Similarity | NPD2934 | Approved |
| 0.8163 | Intermediate Similarity | NPD2933 | Approved |
| 0.7788 | Intermediate Similarity | NPD9500 | Approved |
| 0.7767 | Intermediate Similarity | NPD1242 | Phase 1 |
| 0.7748 | Intermediate Similarity | NPD6671 | Approved |
| 0.7699 | Intermediate Similarity | NPD3091 | Approved |
| 0.7658 | Intermediate Similarity | NPD1791 | Approved |
| 0.7658 | Intermediate Similarity | NPD497 | Approved |
| 0.7658 | Intermediate Similarity | NPD1793 | Approved |
| 0.7607 | Intermediate Similarity | NPD4749 | Approved |
| 0.7573 | Intermediate Similarity | NPD9273 | Approved |
| 0.7568 | Intermediate Similarity | NPD496 | Approved |
| 0.7568 | Intermediate Similarity | NPD2234 | Approved |
| 0.7568 | Intermediate Similarity | NPD498 | Approved |
| 0.7568 | Intermediate Similarity | NPD2229 | Approved |
| 0.7568 | Intermediate Similarity | NPD2228 | Approved |
| 0.7568 | Intermediate Similarity | NPD495 | Approved |
| 0.7565 | Intermediate Similarity | NPD3019 | Approved |
| 0.7565 | Intermediate Similarity | NPD4059 | Approved |
| 0.7565 | Intermediate Similarity | NPD1751 | Approved |
| 0.7565 | Intermediate Similarity | NPD4626 | Approved |
| 0.7565 | Intermediate Similarity | NPD2932 | Approved |
| 0.7556 | Intermediate Similarity | NPD9087 | Approved |
| 0.7547 | Intermediate Similarity | NPD9608 | Approved |
| 0.7547 | Intermediate Similarity | NPD9610 | Approved |
| 0.7545 | Intermediate Similarity | NPD228 | Approved |
| 0.7544 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
| 0.7522 | Intermediate Similarity | NPD7325 | Clinical (unspecified phase) |
| 0.75 | Intermediate Similarity | NPD1476 | Clinical (unspecified phase) |
| 0.7478 | Intermediate Similarity | NPD4093 | Discontinued |
| 0.7458 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
| 0.7436 | Intermediate Similarity | NPD3092 | Approved |
| 0.7436 | Intermediate Similarity | NPD1201 | Approved |
| 0.7414 | Intermediate Similarity | NPD2286 | Discontinued |
| 0.7391 | Intermediate Similarity | NPD5304 | Approved |
| 0.7391 | Intermediate Similarity | NPD5303 | Approved |
| 0.7387 | Intermediate Similarity | NPD6124 | Clinical (unspecified phase) |
| 0.7368 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
| 0.7345 | Intermediate Similarity | NPD9614 | Approved |
| 0.7345 | Intermediate Similarity | NPD9618 | Approved |
| 0.7321 | Intermediate Similarity | NPD9379 | Approved |
| 0.7321 | Intermediate Similarity | NPD9377 | Approved |
| 0.7312 | Intermediate Similarity | NPD9294 | Approved |
| 0.729 | Intermediate Similarity | NPD5700 | Clinical (unspecified phase) |
| 0.7288 | Intermediate Similarity | NPD5351 | Clinical (unspecified phase) |
| 0.7288 | Intermediate Similarity | NPD5350 | Clinical (unspecified phase) |
| 0.7281 | Intermediate Similarity | NPD709 | Approved |
| 0.7273 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
| 0.7265 | Intermediate Similarity | NPD4589 | Approved |
| 0.7265 | Intermediate Similarity | NPD3095 | Discontinued |
| 0.7264 | Intermediate Similarity | NPD1616 | Discontinued |
| 0.7257 | Intermediate Similarity | NPD1398 | Phase 1 |
| 0.7257 | Intermediate Similarity | NPD7159 | Clinical (unspecified phase) |
| 0.725 | Intermediate Similarity | NPD6696 | Suspended |
| 0.7236 | Intermediate Similarity | NPD4625 | Phase 3 |
| 0.7234 | Intermediate Similarity | NPD9088 | Approved |
| 0.7227 | Intermediate Similarity | NPD2230 | Approved |
| 0.7227 | Intermediate Similarity | NPD2233 | Approved |
| 0.7227 | Intermediate Similarity | NPD2232 | Approved |
| 0.7217 | Intermediate Similarity | NPD7340 | Approved |
| 0.7203 | Intermediate Similarity | NPD1981 | Approved |
| 0.7203 | Intermediate Similarity | NPD1983 | Approved |
| 0.7203 | Intermediate Similarity | NPD1980 | Approved |
| 0.7193 | Intermediate Similarity | NPD475 | Phase 2 |
| 0.719 | Intermediate Similarity | NPD1470 | Approved |
| 0.719 | Intermediate Similarity | NPD3094 | Phase 2 |
| 0.7182 | Intermediate Similarity | NPD290 | Approved |
| 0.7179 | Intermediate Similarity | NPD5691 | Approved |
| 0.7177 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
| 0.7155 | Intermediate Similarity | NPD9615 | Approved |
| 0.7155 | Intermediate Similarity | NPD9616 | Approved |
| 0.7155 | Intermediate Similarity | NPD9613 | Approved |
| 0.7143 | Intermediate Similarity | NPD1610 | Phase 2 |
| 0.7131 | Intermediate Similarity | NPD2195 | Approved |
| 0.7131 | Intermediate Similarity | NPD2194 | Approved |
| 0.7119 | Intermediate Similarity | NPD1778 | Approved |
| 0.7107 | Intermediate Similarity | NPD1283 | Approved |
| 0.7105 | Intermediate Similarity | NPD5283 | Phase 1 |
| 0.7103 | Intermediate Similarity | NPD3028 | Approved |
| 0.7094 | Intermediate Similarity | NPD316 | Approved |
| 0.7091 | Intermediate Similarity | NPD968 | Approved |
| 0.7073 | Intermediate Similarity | NPD2861 | Phase 2 |
| 0.7073 | Intermediate Similarity | NPD3636 | Approved |
| 0.7073 | Intermediate Similarity | NPD5736 | Approved |
| 0.7073 | Intermediate Similarity | NPD3637 | Approved |
| 0.7073 | Intermediate Similarity | NPD3635 | Approved |
| 0.7054 | Intermediate Similarity | NPD9380 | Clinical (unspecified phase) |
| 0.703 | Intermediate Similarity | NPD1101 | Approved |
| 0.7025 | Intermediate Similarity | NPD1755 | Approved |
| 0.7018 | Intermediate Similarity | NPD1138 | Approved |
| 0.7016 | Intermediate Similarity | NPD2606 | Approved |
| 0.7016 | Intermediate Similarity | NPD2605 | Approved |
| 0.7 | Intermediate Similarity | NPD1611 | Approved |
| 0.6991 | Remote Similarity | NPD9280 | Clinical (unspecified phase) |
| 0.6983 | Remote Similarity | NPD256 | Approved |
| 0.6983 | Remote Similarity | NPD255 | Approved |
| 0.6964 | Remote Similarity | NPD9266 | Approved |
| 0.6964 | Remote Similarity | NPD2684 | Approved |
| 0.6964 | Remote Similarity | NPD74 | Approved |
| 0.696 | Remote Similarity | NPD5155 | Approved |
| 0.696 | Remote Similarity | NPD5156 | Approved |
| 0.6953 | Remote Similarity | NPD4097 | Suspended |
| 0.6949 | Remote Similarity | NPD7330 | Discontinued |
| 0.6942 | Remote Similarity | NPD1608 | Approved |
| 0.6939 | Remote Similarity | NPD9089 | Approved |
| 0.6935 | Remote Similarity | NPD1712 | Approved |
| 0.693 | Remote Similarity | NPD1137 | Approved |
| 0.693 | Remote Similarity | NPD1139 | Approved |
| 0.6929 | Remote Similarity | NPD4060 | Phase 1 |
| 0.6923 | Remote Similarity | NPD9493 | Approved |
| 0.6917 | Remote Similarity | NPD3026 | Approved |
| 0.6917 | Remote Similarity | NPD3023 | Approved |
| 0.6917 | Remote Similarity | NPD3496 | Discontinued |
| 0.6911 | Remote Similarity | NPD4339 | Clinical (unspecified phase) |
| 0.6909 | Remote Similarity | NPD9244 | Approved |
| 0.6893 | Remote Similarity | NPD1090 | Approved |
| 0.6893 | Remote Similarity | NPD1086 | Approved |
| 0.6893 | Remote Similarity | NPD1089 | Approved |
| 0.6891 | Remote Similarity | NPD4235 | Clinical (unspecified phase) |
| 0.6891 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
| 0.6891 | Remote Similarity | NPD1651 | Approved |
| 0.6891 | Remote Similarity | NPD3024 | Approved |
| 0.6891 | Remote Similarity | NPD3025 | Approved |
| 0.6881 | Remote Similarity | NPD4817 | Approved |
| 0.6881 | Remote Similarity | NPD4818 | Approved |
| 0.688 | Remote Similarity | NPD3594 | Approved |
| 0.688 | Remote Similarity | NPD4908 | Phase 1 |
| 0.688 | Remote Similarity | NPD3595 | Approved |
| 0.6875 | Remote Similarity | NPD9264 | Approved |
| 0.6875 | Remote Similarity | NPD9267 | Approved |
| 0.6875 | Remote Similarity | NPD9263 | Approved |
| 0.686 | Remote Similarity | NPD1281 | Approved |
| 0.6855 | Remote Similarity | NPD4624 | Approved |
| 0.685 | Remote Similarity | NPD6663 | Approved |
| 0.6838 | Remote Similarity | NPD7157 | Approved |
| 0.6837 | Remote Similarity | NPD9093 | Approved |
| 0.6833 | Remote Similarity | NPD9384 | Approved |
| 0.6833 | Remote Similarity | NPD5238 | Clinical (unspecified phase) |
| 0.6833 | Remote Similarity | NPD9381 | Approved |
| 0.6833 | Remote Similarity | NPD2667 | Approved |
| 0.6833 | Remote Similarity | NPD2668 | Approved |
| 0.6807 | Remote Similarity | NPD1548 | Phase 1 |
| 0.6807 | Remote Similarity | NPD1759 | Phase 1 |
| 0.6796 | Remote Similarity | NPD9295 | Approved |
| 0.6796 | Remote Similarity | NPD800 | Approved |
| 0.6794 | Remote Similarity | NPD6100 | Approved |
| 0.6794 | Remote Similarity | NPD6099 | Approved |
| 0.6792 | Remote Similarity | NPD1693 | Approved |
| 0.678 | Remote Similarity | NPD7636 | Approved |
| 0.6777 | Remote Similarity | NPD3143 | Discontinued |
| 0.6777 | Remote Similarity | NPD2688 | Clinical (unspecified phase) |
| 0.6774 | Remote Similarity | NPD1164 | Approved |
| 0.6774 | Remote Similarity | NPD2797 | Approved |
| 0.6772 | Remote Similarity | NPD4907 | Clinical (unspecified phase) |
| 0.6769 | Remote Similarity | NPD7718 | Clinical (unspecified phase) |
| 0.6762 | Remote Similarity | NPD1088 | Approved |
| 0.6748 | Remote Similarity | NPD9622 | Approved |
| 0.6746 | Remote Similarity | NPD1529 | Clinical (unspecified phase) |
| 0.6733 | Remote Similarity | NPD9073 | Approved |
| 0.6726 | Remote Similarity | NPD9265 | Clinical (unspecified phase) |
| 0.6724 | Remote Similarity | NPD821 | Approved |
| 0.6724 | Remote Similarity | NPD7843 | Approved |
| 0.6723 | Remote Similarity | NPD1758 | Phase 1 |
| 0.6723 | Remote Similarity | NPD856 | Approved |
| 0.6723 | Remote Similarity | NPD16 | Approved |
| 0.6723 | Remote Similarity | NPD318 | Approved |
| 0.6723 | Remote Similarity | NPD317 | Approved |
| 0.6721 | Remote Similarity | NPD422 | Phase 1 |
| 0.672 | Remote Similarity | NPD257 | Approved |
| 0.672 | Remote Similarity | NPD258 | Approved |
| 0.672 | Remote Similarity | NPD6584 | Phase 3 |
| 0.6718 | Remote Similarity | NPD1509 | Clinical (unspecified phase) |
| 0.6718 | Remote Similarity | NPD3299 | Clinical (unspecified phase) |
| 0.6698 | Remote Similarity | NPD1409 | Phase 3 |
| 0.6695 | Remote Similarity | NPD6387 | Discontinued |
| 0.6694 | Remote Similarity | NPD17 | Approved |
| 0.6694 | Remote Similarity | NPD9634 | Clinical (unspecified phase) |
| 0.6692 | Remote Similarity | NPD4256 | Phase 2 |
| 0.6692 | Remote Similarity | NPD4257 | Approved |
| 0.6667 | Remote Similarity | NPD1530 | Clinical (unspecified phase) |
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.
