Molecular Weight:   | 464.1 |
Volume:   | 421.937 |
LogP:   | 0.264 |
LogD:   | -0.013 |
LogS:   | -3.564 |
# Rotatable Bonds:   | 4 |
TPSA:   | 210.51 |
# H-Bond Aceptor:   | 12 |
# H-Bond Donor:   | 8 |
# Rings:   | 4 |
# Heavy Atoms:   | 12 |
QED Drug-Likeness Score:   | 0.229 |
Synthetic Accessibility Score:   | 4.008 |
Fsp3:   | 0.286 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.265 |
MDCK Permeability:   | 6.821358510933351e-06 |
Pgp-inhibitor:   | 0.006 |
Pgp-substrate:   | 0.432 |
Human Intestinal Absorption (HIA):   | 0.733 |
20% Bioavailability (F20%):   | 0.86 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.016 |
Plasma Protein Binding (PPB):   | 89.1961898803711% |
Volume Distribution (VD):   | 0.845 |
Pgp-substrate:   | 13.478715896606445% |
CYP1A2-inhibitor:   | 0.325 |
CYP1A2-substrate:   | 0.038 |
CYP2C19-inhibitor:   | 0.024 |
CYP2C19-substrate:   | 0.045 |
CYP2C9-inhibitor:   | 0.073 |
CYP2C9-substrate:   | 0.252 |
CYP2D6-inhibitor:   | 0.165 |
CYP2D6-substrate:   | 0.164 |
CYP3A4-inhibitor:   | 0.104 |
CYP3A4-substrate:   | 0.011 |
Clearance (CL):   | 6.828 |
Half-life (T1/2):   | 0.914 |
hERG Blockers:   | 0.126 |
Human Hepatotoxicity (H-HT):   | 0.172 |
Drug-inuced Liver Injury (DILI):   | 0.979 |
AMES Toxicity:   | 0.832 |
Rat Oral Acute Toxicity:   | 0.042 |
Maximum Recommended Daily Dose:   | 0.009 |
Skin Sensitization:   | 0.829 |
Carcinogencity:   | 0.051 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.756 |
Respiratory Toxicity:   | 0.022 |
Natural Product ID:   | NPC253662 |
Common Name*:   | Miquelianin |
IUPAC Name:   | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Synonyms:   | Miquelianin |
Standard InCHIKey:   | OVSQVDMCBVZWGM-DHALZPNHSA-N |
Standard InCHI:   | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1 |
SMILES:   | OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL1098724 |
PubChem CID:   |
12304323 |
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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2008.09.013] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1039/C39730000707] |
NPO16932 | Croton oblongifolius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479328] |
NPO6039 | Aglaia laxiflora | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10785416] |
NPO8621 | Cylindrospermopsis raciborskii | Species | Aphanizomenonaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[11223086] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11473412] |
NPO9973 | Euphorbia turczaninowii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520228] |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11524125] |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11524125] |
NPO8621 | Cylindrospermopsis raciborskii | Species | Aphanizomenonaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[14559084] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15730255] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[15730255] |
NPO6742 | Knema elegans | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16309311] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16724861] |
NPO26211 | Knightia excelsa | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17315967] |
NPO16932 | Croton oblongifolius | Species | Euphorbiaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[17341114] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18491868] |
NPO26507 | Galenia africana | Species | Aizoaceae | Eukaryota | leaf | n.a. | n.a. |
PMID[20035557] |
NPO26654 | Penicillium citreonigrum | Species | Aspergillaceae | Eukaryota | n.a. | atlantic-forest-soil | n.a. |
PMID[20450206] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21302965] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22080044] |
NPO25887 | Turbinaria ornata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25050371] |
NPO25887 | Turbinaria ornata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2607351] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26566007] |
NPO26451 | Ophiocoma scolopendrina | Species | Ophiocomidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27684202] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[32031812] |
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | Flowers | São Paulo, Brazil. |
PMID[32156350] |
|
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33170684] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7288445] |
NPO7381 | Ircinia spinosula | Species | Irciniidae | Eukaryota | n.a. | Bay of Naples, Italy | n.a. |
PMID[7714539] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5065 | Cladonia fallax | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9869 | Crassostrea gigas | Species | Ostreidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16353 | Gynocardia odorata | Species | Achariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23313 | Dioscorea althaeoides | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23313 | Dioscorea althaeoides | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9869 | Crassostrea gigas | Species | Ostreidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21520 | Corydalis thalictrifolia | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16932 | Croton oblongifolius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26699 | Leonurus glaucescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9734 | Vincetoxicum hirundinaria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26349 | Frullania tamarisci | Species | Frullaniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9207 | Styrax ferrugineus | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16353 | Gynocardia odorata | Species | Achariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5065 | Cladonia fallax | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21520 | Corydalis thalictrifolia | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23313 | Dioscorea althaeoides | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16353 | Gynocardia odorata | Species | Achariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23854 | Scilla maritima | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25972 | Eupolyphaga sinensis | Species | Corydiidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25896 | Bragantia wallichii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21520 | Corydalis thalictrifolia | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25870 | Vaccinium vitis-idaea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23975 | Osteophloeum platyspermum | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5510 | Lepidium draba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25263 | Aulacomnium androgynum | Species | Aulacomniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24416 | Artemisia tournefortiana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21196 | Dichotomaria marginata | Species | Galaxauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5859 | Bacterium sa | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22505 | Bombax ceiba | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8167 | Astragalus mucidus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26161 | Globba malaccensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26319 | Solanum acaule | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20008 | Odontocline hollickii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4663 | Kopsia profunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26406 | Saussurea carthamoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26052 | Swertia delavayi | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13825 | Echinops dagestanicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25862 | Lafoensia glyptocarpa | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6039 | Aglaia laxiflora | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25887 | Turbinaria ornata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14827 | Rhus chinensis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26607 | Colobocentrotus atratus | Species | Echinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29226.1 | Ficus cordata subsp. salicifolia | Subspecies | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO199 | Dryopteris aitoniana | Species | Dryopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25705 | Cordia curassavica | Species | Cordiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25739 | Erysimum odoratum | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24304 | Glycyrrhiza lepidota | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26451 | Ophiocoma scolopendrina | Species | Ophiocomidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24230 | Petriella sordida | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17768 | Heliabravoa chende | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26287 | Spodoptera eridania | Species | 0ctuidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5541 | Crotalaria aegyptiaca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO762 | Digitalis isabelliana | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO550 | Callicarpa maingayi | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9734 | Vincetoxicum hirundinaria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26806 | Nidula candida | Species | Nidulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9869 | Crassostrea gigas | Species | Ostreidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26699 | Leonurus glaucescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26374 | Alangium premnifolium | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4351 | Hedyosmum arborescens | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5065 | Cladonia fallax | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26927 | Salacia madagascariensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7447 | Nemalion vermiculare | Species | Liagoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26561 | Micromeria pineolens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26624 | Ilex amara | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17531 | Rosa portlandica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9139 | Madhuca neriifolia | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26507 | Galenia africana | Species | Aizoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25923 | Vismia jefensis | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6742 | Knema elegans | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26349 | Frullania tamarisci | Species | Frullaniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9233 | Plexaura homomalla | Species | Plexauridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7625 | Scopolia hladnikiana | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25647 | Taraxacum bicorne | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13579 | Euthyroides episcopalis | Species | Euthyroididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26834 | Eutypella scoparia | Species | Diatrypaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8621 | Cylindrospermopsis raciborskii | Species | Aphanizomenonaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5064 | Derris uliginosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8437 | Encyothalia cliftonii | Species | Sporochnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26900 | Vallota purpurea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2723 | Artemisia carvifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16932 | Croton oblongifolius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25972 | Eupolyphaga sinensis | Species | Corydiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5102 | Ircinia wistarii | Species | Irciniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8909 | Pteris radiata | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9598 | Psorospermum adamauense | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26654 | Penicillium citreonigrum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25995 | Laurencia distichophylla | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14279.1 | Ficus sarmentosa var. thunbergii | Varieties | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25769 | Heterotheca inuloides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15448 | Chrysothamnus parryi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21075 | Phytolacca thyrsiflora | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25535 | Cosmos pringlei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5771 | Sinularia molesta | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3924 | Penicillium alutaceum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4074 | Lonchocarpus orotinus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22225 | Calliandra eriophylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8941 | Salacia longipes | Species | Sertulariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26134 | Epimedium davidii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25792 | Delphinium andersoni | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9207 | Styrax ferrugineus | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26211 | Knightia excelsa | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24446 | Diotis maritima | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22144 | Daphne lancifolia | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2898 | Quercus sessiliflora | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16353 | Gynocardia odorata | Species | Achariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23698 | Gardneria insularis | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25949 | Streptomyces griseovariabilis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26184 | Diphasia angolensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21967 | Astragalus asper | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26023 | Angelica tarokoensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3579 | Lucilia sericata | Species | Calliphoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7013 | Dicoma capensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9973 | Euphorbia turczaninowii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21397 | Venus mercenaria | Species | Veneridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3119 | Cephalaria uralensis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7381 | Ircinia spinosula | Species | Irciniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26584 | Gnidia lamprantha | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8773 | Sonchus ortunoi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26950 | Maba buxifolia | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24605 | Monochaetia compta | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5301 | Haplophyllum ferganicum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23854 | Scilla maritima | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10300 | Tropaeolum majus | Species | Tropaeolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2174 | Polysiphonia elongata | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26170 | Haliclona mucosa | Species | Chalinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20575 | Penicillium puberulum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10165 | Haematomma porphyrium | Species | Haematommataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4073 | Geranium sylvaticum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23313 | Dioscorea althaeoides | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13351 | Buxus malayana | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25372 | Valeriana fedtschenkoi | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6157 | Dahlstedtia araripensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT224 | Individual Protein | Alpha-2c adrenergic receptor | Homo sapiens | Ki | = | 4063.0 | nM | PMID[529381] |
NPT71 | Cell Line | HEK293 | Homo sapiens | Inhibition | = | -1.86 | % | PMID[529382] |
NPT1606 | Individual Protein | NADPH oxidase 4 | Homo sapiens | IC50 | = | 830.0 | nM | PMID[529382] |
NPT1606 | Individual Protein | NADPH oxidase 4 | Homo sapiens | Inhibition | = | 105.0 | % | PMID[529382] |
NPT1606 | Individual Protein | NADPH oxidase 4 | Homo sapiens | Inhibition | = | 104.63 | % | PMID[529382] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | TIME | = | 0.02483 | hr | PMID[529381] |
☑ 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.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC253662 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 | NPC179950 |
1.0 | High Similarity | NPC88789 |
1.0 | High Similarity | NPC145038 |
1.0 | High Similarity | NPC281131 |
1.0 | High Similarity | NPC274618 |
1.0 | High Similarity | NPC118284 |
1.0 | High Similarity | NPC308404 |
1.0 | High Similarity | NPC276222 |
1.0 | High Similarity | NPC56077 |
0.9936 | High Similarity | NPC127546 |
0.9936 | High Similarity | NPC52550 |
0.9936 | High Similarity | NPC19388 |
0.9936 | High Similarity | NPC223424 |
0.9936 | High Similarity | NPC84362 |
0.9936 | High Similarity | NPC173637 |
0.9936 | High Similarity | NPC277205 |
0.9936 | High Similarity | NPC240431 |
0.9936 | High Similarity | NPC317489 |
0.9936 | High Similarity | NPC55786 |
0.9873 | High Similarity | NPC328940 |
0.9873 | High Similarity | NPC73855 |
0.9873 | High Similarity | NPC219904 |
0.9873 | High Similarity | NPC120099 |
0.9873 | High Similarity | NPC203050 |
0.9873 | High Similarity | NPC21100 |
0.9873 | High Similarity | NPC223747 |
0.9873 | High Similarity | NPC135599 |
0.9873 | High Similarity | NPC113968 |
0.9873 | High Similarity | NPC277174 |
0.9873 | High Similarity | NPC197285 |
0.9873 | High Similarity | NPC225434 |
0.9811 | High Similarity | NPC136042 |
0.9811 | High Similarity | NPC155763 |
0.9811 | High Similarity | NPC20505 |
0.9811 | High Similarity | NPC95866 |
0.9811 | High Similarity | NPC254855 |
0.9811 | High Similarity | NPC259896 |
0.9811 | High Similarity | NPC156869 |
0.9811 | High Similarity | NPC235260 |
0.9811 | High Similarity | NPC244776 |
0.9811 | High Similarity | NPC29958 |
0.9811 | High Similarity | NPC255157 |
0.9811 | High Similarity | NPC67326 |
0.9811 | High Similarity | NPC206123 |
0.9811 | High Similarity | NPC116864 |
0.981 | High Similarity | NPC226304 |
0.981 | High Similarity | NPC325555 |
0.981 | High Similarity | NPC160156 |
0.981 | High Similarity | NPC92565 |
0.981 | High Similarity | NPC265530 |
0.9808 | High Similarity | NPC77660 |
0.9808 | High Similarity | NPC189142 |
0.975 | High Similarity | NPC176740 |
0.975 | High Similarity | NPC203259 |
0.975 | High Similarity | NPC471748 |
0.975 | High Similarity | NPC190003 |
0.975 | High Similarity | NPC33054 |
0.975 | High Similarity | NPC471725 |
0.975 | High Similarity | NPC153755 |
0.975 | High Similarity | NPC245452 |
0.975 | High Similarity | NPC26230 |
0.975 | High Similarity | NPC134532 |
0.975 | High Similarity | NPC60735 |
0.975 | High Similarity | NPC155877 |
0.975 | High Similarity | NPC175107 |
0.9748 | High Similarity | NPC52382 |
0.9748 | High Similarity | NPC138927 |
0.9748 | High Similarity | NPC270578 |
0.9747 | High Similarity | NPC67037 |
0.9747 | High Similarity | NPC255615 |
0.9745 | High Similarity | NPC168822 |
0.9745 | High Similarity | NPC270335 |
0.9745 | High Similarity | NPC191306 |
0.9745 | High Similarity | NPC19709 |
0.9689 | High Similarity | NPC101026 |
0.9689 | High Similarity | NPC24043 |
0.9689 | High Similarity | NPC4390 |
0.9689 | High Similarity | NPC45522 |
0.9689 | High Similarity | NPC21666 |
0.9689 | High Similarity | NPC42773 |
0.9689 | High Similarity | NPC169977 |
0.9688 | High Similarity | NPC285197 |
0.9688 | High Similarity | NPC67105 |
0.9688 | High Similarity | NPC245014 |
0.9688 | High Similarity | NPC282987 |
0.9688 | High Similarity | NPC84265 |
0.9686 | High Similarity | NPC149244 |
0.9686 | High Similarity | NPC275454 |
0.9686 | High Similarity | NPC48640 |
0.9684 | High Similarity | NPC311830 |
0.9684 | High Similarity | NPC34531 |
0.9684 | High Similarity | NPC22832 |
0.9682 | High Similarity | NPC473043 |
0.963 | High Similarity | NPC214621 |
0.963 | High Similarity | NPC294815 |
0.963 | High Similarity | NPC237435 |
0.963 | High Similarity | NPC473327 |
0.963 | High Similarity | NPC115760 |
0.963 | High Similarity | NPC220173 |
0.963 | High Similarity | NPC253685 |
0.963 | High Similarity | NPC81042 |
0.963 | High Similarity | NPC19108 |
0.963 | High Similarity | NPC101191 |
0.963 | High Similarity | NPC476472 |
0.963 | High Similarity | NPC135277 |
0.963 | High Similarity | NPC294629 |
0.963 | High Similarity | NPC223426 |
0.963 | High Similarity | NPC16194 |
0.963 | High Similarity | NPC49344 |
0.963 | High Similarity | NPC34267 |
0.963 | High Similarity | NPC210094 |
0.963 | High Similarity | NPC43211 |
0.9627 | High Similarity | NPC117260 |
0.9627 | High Similarity | NPC476405 |
0.9625 | High Similarity | NPC227508 |
0.9623 | High Similarity | NPC210073 |
0.9623 | High Similarity | NPC8856 |
0.9623 | High Similarity | NPC115674 |
0.9623 | High Similarity | NPC254306 |
0.962 | High Similarity | NPC284960 |
0.962 | High Similarity | NPC243930 |
0.962 | High Similarity | NPC222936 |
0.962 | High Similarity | NPC309025 |
0.962 | High Similarity | NPC29830 |
0.962 | High Similarity | NPC88023 |
0.9571 | High Similarity | NPC198324 |
0.9571 | High Similarity | NPC202908 |
0.9571 | High Similarity | NPC122467 |
0.9571 | High Similarity | NPC89127 |
0.9571 | High Similarity | NPC292019 |
0.9571 | High Similarity | NPC65563 |
0.9571 | High Similarity | NPC144097 |
0.9571 | High Similarity | NPC8573 |
0.9571 | High Similarity | NPC61904 |
0.9571 | High Similarity | NPC219043 |
0.9571 | High Similarity | NPC470949 |
0.9571 | High Similarity | NPC472385 |
0.9571 | High Similarity | NPC14187 |
0.9571 | High Similarity | NPC471669 |
0.9565 | High Similarity | NPC72249 |
0.9563 | High Similarity | NPC229729 |
0.9563 | High Similarity | NPC58716 |
0.9563 | High Similarity | NPC146792 |
0.9563 | High Similarity | NPC45618 |
0.9557 | High Similarity | NPC300537 |
0.9557 | High Similarity | NPC127782 |
0.9551 | High Similarity | NPC133671 |
0.9551 | High Similarity | NPC135391 |
0.9551 | High Similarity | NPC197304 |
0.9551 | High Similarity | NPC77672 |
0.9551 | High Similarity | NPC54802 |
0.9551 | High Similarity | NPC78263 |
0.9512 | High Similarity | NPC217520 |
0.9512 | High Similarity | NPC251417 |
0.9512 | High Similarity | NPC113836 |
0.9512 | High Similarity | NPC139571 |
0.9512 | High Similarity | NPC35167 |
0.9512 | High Similarity | NPC89052 |
0.9512 | High Similarity | NPC253521 |
0.9512 | High Similarity | NPC168584 |
0.9512 | High Similarity | NPC173837 |
0.9512 | High Similarity | NPC37668 |
0.9509 | High Similarity | NPC264735 |
0.9509 | High Similarity | NPC477848 |
0.9503 | High Similarity | NPC86008 |
0.9503 | High Similarity | NPC45638 |
0.9503 | High Similarity | NPC201292 |
0.9503 | High Similarity | NPC58053 |
0.9503 | High Similarity | NPC105025 |
0.9503 | High Similarity | NPC209296 |
0.9503 | High Similarity | NPC475942 |
0.9503 | High Similarity | NPC476771 |
0.9503 | High Similarity | NPC186807 |
0.9503 | High Similarity | NPC93337 |
0.9503 | High Similarity | NPC195257 |
0.9503 | High Similarity | NPC226294 |
0.9503 | High Similarity | NPC469931 |
0.95 | High Similarity | NPC5778 |
0.95 | High Similarity | NPC236934 |
0.9497 | High Similarity | NPC88043 |
0.9494 | High Similarity | NPC182045 |
0.949 | High Similarity | NPC41121 |
0.949 | High Similarity | NPC472459 |
0.949 | High Similarity | NPC111929 |
0.949 | High Similarity | NPC320283 |
0.9487 | High Similarity | NPC261866 |
0.9487 | High Similarity | NPC307938 |
0.9487 | High Similarity | NPC323593 |
0.9487 | High Similarity | NPC203500 |
0.9455 | High Similarity | NPC470443 |
0.9455 | High Similarity | NPC470444 |
0.9455 | High Similarity | NPC110941 |
0.9455 | High Similarity | NPC241423 |
0.9455 | High Similarity | NPC473571 |
0.9455 | High Similarity | NPC192539 |
0.9455 | High Similarity | NPC473682 |
0.9455 | High Similarity | NPC126784 |
0.9451 | High Similarity | NPC473862 |
0.9451 | High Similarity | NPC154741 |
0.9451 | High Similarity | NPC233994 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC253662 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 |
---|---|---|---|
0.975 | High Similarity | NPD6797 | Phase 2 |
0.9689 | High Similarity | NPD7251 | Discontinued |
0.963 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9509 | High Similarity | NPD7808 | Phase 3 |
0.9503 | High Similarity | NPD7054 | Approved |
0.9444 | High Similarity | NPD7472 | Approved |
0.9325 | High Similarity | NPD7074 | Phase 3 |
0.9321 | High Similarity | NPD3818 | Discontinued |
0.9304 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9146 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.908 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.908 | High Similarity | NPD6166 | Phase 2 |
0.908 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8938 | High Similarity | NPD3817 | Phase 2 |
0.8931 | High Similarity | NPD1934 | Approved |
0.891 | High Similarity | NPD1512 | Approved |
0.8875 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8782 | High Similarity | NPD1511 | Approved |
0.8765 | High Similarity | NPD3882 | Suspended |
0.8758 | High Similarity | NPD2801 | Approved |
0.8688 | High Similarity | NPD4380 | Phase 2 |
0.865 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8598 | High Similarity | NPD7075 | Discontinued |
0.8589 | High Similarity | NPD5402 | Approved |
0.85 | High Similarity | NPD5403 | Approved |
0.848 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8466 | Intermediate Similarity | NPD6801 | Discontinued |
0.843 | Intermediate Similarity | NPD6559 | Discontinued |
0.8415 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8375 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8375 | Intermediate Similarity | NPD5401 | Approved |
0.8313 | Intermediate Similarity | NPD6799 | Approved |
0.828 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.828 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8228 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8221 | Intermediate Similarity | NPD1653 | Approved |
0.8198 | Intermediate Similarity | NPD3751 | Discontinued |
0.8176 | Intermediate Similarity | NPD3787 | Discontinued |
0.8111 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8059 | Intermediate Similarity | NPD5494 | Approved |
0.8038 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8036 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD6599 | Discontinued |
0.7987 | Intermediate Similarity | NPD2796 | Approved |
0.7976 | Intermediate Similarity | NPD7819 | Suspended |
0.7976 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7964 | Intermediate Similarity | NPD7411 | Suspended |
0.7943 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7927 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7919 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.791 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7907 | Intermediate Similarity | NPD6959 | Discontinued |
0.7898 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7898 | Intermediate Similarity | NPD1613 | Approved |
0.7861 | Intermediate Similarity | NPD6232 | Discontinued |
0.7853 | Intermediate Similarity | NPD6190 | Approved |
0.7831 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7829 | Intermediate Similarity | NPD7473 | Discontinued |
0.7821 | Intermediate Similarity | NPD8313 | Approved |
0.7821 | Intermediate Similarity | NPD8312 | Approved |
0.7803 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7791 | Intermediate Similarity | NPD919 | Approved |
0.7784 | Intermediate Similarity | NPD7228 | Approved |
0.7735 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7716 | Intermediate Similarity | NPD7266 | Discontinued |
0.7713 | Intermediate Similarity | NPD6776 | Approved |
0.7713 | Intermediate Similarity | NPD6779 | Approved |
0.7713 | Intermediate Similarity | NPD6780 | Approved |
0.7713 | Intermediate Similarity | NPD6781 | Approved |
0.7713 | Intermediate Similarity | NPD6782 | Approved |
0.7713 | Intermediate Similarity | NPD6777 | Approved |
0.7713 | Intermediate Similarity | NPD6778 | Approved |
0.7701 | Intermediate Similarity | NPD1247 | Approved |
0.7688 | Intermediate Similarity | NPD6234 | Discontinued |
0.7684 | Intermediate Similarity | NPD7435 | Discontinued |
0.7683 | Intermediate Similarity | NPD3750 | Approved |
0.7683 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7673 | Intermediate Similarity | NPD943 | Approved |
0.7673 | Intermediate Similarity | NPD1240 | Approved |
0.767 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7669 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7656 | Intermediate Similarity | NPD7584 | Approved |
0.7643 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7614 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7609 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7602 | Intermediate Similarity | NPD37 | Approved |
0.758 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7578 | Intermediate Similarity | NPD1607 | Approved |
0.7572 | Intermediate Similarity | NPD4966 | Approved |
0.7572 | Intermediate Similarity | NPD4965 | Approved |
0.7572 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7558 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7553 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7546 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7545 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD3749 | Approved |
0.7516 | Intermediate Similarity | NPD1933 | Approved |
0.7516 | Intermediate Similarity | NPD230 | Phase 1 |
0.75 | Intermediate Similarity | NPD7696 | Phase 3 |
0.75 | Intermediate Similarity | NPD7697 | Approved |
0.75 | Intermediate Similarity | NPD7698 | Approved |
0.7487 | Intermediate Similarity | NPD8151 | Discontinued |
0.7485 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7471 | Intermediate Similarity | NPD7768 | Phase 2 |
0.747 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7461 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7461 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7449 | Intermediate Similarity | NPD7874 | Approved |
0.7449 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7447 | Intermediate Similarity | NPD6534 | Approved |
0.7447 | Intermediate Similarity | NPD6535 | Approved |
0.7438 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7378 | Intermediate Similarity | NPD3748 | Approved |
0.7333 | Intermediate Similarity | NPD2935 | Discontinued |
0.733 | Intermediate Similarity | NPD7699 | Phase 2 |
0.733 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7323 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7323 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7323 | Intermediate Similarity | NPD7801 | Approved |
0.7322 | Intermediate Similarity | NPD7240 | Approved |
0.7308 | Intermediate Similarity | NPD1091 | Approved |
0.7305 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7301 | Intermediate Similarity | NPD447 | Suspended |
0.7294 | Intermediate Similarity | NPD2533 | Approved |
0.7294 | Intermediate Similarity | NPD2534 | Approved |
0.7294 | Intermediate Similarity | NPD2532 | Approved |
0.7294 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7282 | Intermediate Similarity | NPD8319 | Approved |
0.7282 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7278 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7268 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7259 | Intermediate Similarity | NPD7585 | Approved |
0.7222 | Intermediate Similarity | NPD6798 | Discontinued |
0.7219 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7219 | Intermediate Similarity | NPD8150 | Discontinued |
0.7209 | Intermediate Similarity | NPD920 | Approved |
0.7208 | Intermediate Similarity | NPD7583 | Approved |
0.7202 | Intermediate Similarity | NPD2800 | Approved |
0.7193 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7189 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7178 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7176 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7174 | Intermediate Similarity | NPD5953 | Discontinued |
0.7173 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7173 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7169 | Intermediate Similarity | NPD7033 | Discontinued |
0.7165 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD6099 | Approved |
0.7126 | Intermediate Similarity | NPD3226 | Approved |
0.7126 | Intermediate Similarity | NPD7458 | Discontinued |
0.7126 | Intermediate Similarity | NPD6100 | Approved |
0.7125 | Intermediate Similarity | NPD1203 | Approved |
0.7117 | Intermediate Similarity | NPD2313 | Discontinued |
0.7102 | Intermediate Similarity | NPD6844 | Discontinued |
0.7101 | Intermediate Similarity | NPD6674 | Discontinued |
0.7101 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7101 | Intermediate Similarity | NPD1243 | Approved |
0.7099 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7099 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7091 | Intermediate Similarity | NPD6355 | Discontinued |
0.7089 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7087 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7081 | Intermediate Similarity | NPD2798 | Approved |
0.7065 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7051 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7048 | Intermediate Similarity | NPD6651 | Approved |
0.7037 | Intermediate Similarity | NPD9494 | Approved |
0.7035 | Intermediate Similarity | NPD7390 | Discontinued |
0.7031 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7031 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7031 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7029 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7026 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7019 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7012 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.6988 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6988 | Remote Similarity | NPD5124 | Phase 1 |
0.6988 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6982 | Remote Similarity | NPD2346 | Discontinued |
0.6982 | Remote Similarity | NPD2344 | Approved |
0.6981 | Remote Similarity | NPD1610 | Phase 2 |
0.697 | Remote Similarity | NPD7680 | Approved |
0.6964 | Remote Similarity | NPD2799 | Discontinued |
0.6959 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD3225 | Approved |
0.6937 | Remote Similarity | NPD9269 | Phase 2 |
0.6928 | Remote Similarity | NPD4060 | Phase 1 |
0.6927 | Remote Similarity | NPD5353 | Approved |
0.6919 | Remote Similarity | NPD2163 | Approved |
0.6909 | Remote Similarity | NPD3268 | Approved |
0.6902 | Remote Similarity | NPD2403 | Approved |
0.69 | Remote Similarity | NPD7211 | Clinical (unspecified phase) |
0.6897 | Remote Similarity | NPD7422 | Clinical (unspecified phase) |
0.6886 | Remote Similarity | NPD4340 | Discontinued |
0.6885 | Remote Similarity | NPD5710 | Approved |
0.6885 | Remote Similarity | NPD5711 | Approved |
0.6878 | Remote Similarity | NPD7930 | Approved |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.