Molecular Weight:   | 464.1 |
Volume:   | 421.937 |
LogP:   | -0.17 |
LogD:   | 0.544 |
LogS:   | -3.871 |
# 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:   | -6.206 |
MDCK Permeability:   | 1.2517180948634632e-05 |
Pgp-inhibitor:   | 0.003 |
Pgp-substrate:   | 0.572 |
Human Intestinal Absorption (HIA):   | 0.766 |
20% Bioavailability (F20%):   | 0.477 |
30% Bioavailability (F30%):   | 0.997 |
Blood-Brain-Barrier Penetration (BBB):   | 0.044 |
Plasma Protein Binding (PPB):   | 86.41216278076172% |
Volume Distribution (VD):   | 0.904 |
Pgp-substrate:   | 15.106670379638672% |
CYP1A2-inhibitor:   | 0.073 |
CYP1A2-substrate:   | 0.036 |
CYP2C19-inhibitor:   | 0.014 |
CYP2C19-substrate:   | 0.047 |
CYP2C9-inhibitor:   | 0.013 |
CYP2C9-substrate:   | 0.321 |
CYP2D6-inhibitor:   | 0.05 |
CYP2D6-substrate:   | 0.179 |
CYP3A4-inhibitor:   | 0.064 |
CYP3A4-substrate:   | 0.01 |
Clearance (CL):   | 5.369 |
Half-life (T1/2):   | 0.842 |
hERG Blockers:   | 0.017 |
Human Hepatotoxicity (H-HT):   | 0.144 |
Drug-inuced Liver Injury (DILI):   | 0.981 |
AMES Toxicity:   | 0.809 |
Rat Oral Acute Toxicity:   | 0.073 |
Maximum Recommended Daily Dose:   | 0.02 |
Skin Sensitization:   | 0.163 |
Carcinogencity:   | 0.043 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.056 |
Respiratory Toxicity:   | 0.025 |
Natural Product ID:   | NPC145038 |
Common Name*:   | 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One |
IUPAC Name:   | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | OVSQVDMCBVZWGM-UHFFFAOYSA-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 |
SMILES:   | OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL33027 |
PubChem CID:   |
5378597 |
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 |
---|---|---|---|---|---|---|---|---|
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1002/elan.200403102] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2012.02.124] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1078/0176-1617-00195] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[10336650] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757735] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[11077184] |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12081149] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14735439] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | flower | n.a. |
PMID[15481244] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679315] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | callus | n.a. |
PMID[15715262] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252923] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[16309325] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | root | n.a. |
PMID[16564530] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | Seoul, Korea | 2000-Jun |
PMID[16643034] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17156960] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17225459] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[17328234] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[17624889] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18220354] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[18321056] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | fruit | n.a. | n.a. |
PMID[18505286] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18611049] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18768384] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19476340] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | fruit | n.a. | n.a. |
PMID[19650637] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20815207] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[21319773] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21428416] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21804227] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21912858] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower bud | n.a. |
PMID[21942812] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | flower buds | Henan province, China | 2005-MAY |
PMID[21942812] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | root | n.a. |
PMID[22051934] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[22111577] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | flower | n.a. |
PMID[22166201] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22207282] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22870812] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23265495] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[23305920] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23435948] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23790907] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[23806866] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24066589] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[24279769] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | Konya, Turkey | 2007-APR |
PMID[24901948] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | root bark | University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic | 2011-APR |
PMID[24901948] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24948953] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | aerial parts | herbal garden of Chungbuk National University, Cheongju, Korea | 2012-Oct |
PMID[24963714] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25564559] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25620156] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25737008] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | leaves | Chungbuk, Korea | n.a. |
PMID[25935644] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[25981820] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26422318] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | latex | n.a. |
PMID[27294120] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28218000] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28445039] |
NPO1436 | Houttuynia cordata | Species | Saururaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29099182] |
NPO12588 | Cornus officinalis | Species | Cornaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[29140705] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29154541] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29359942] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30024167] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30676026] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | Root barks | n.a. | n.a. |
PMID[3097265] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31944695] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32141747] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32319765] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots; Tubers | n.a. | n.a. |
PMID[7714535] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[8699184] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | aerial part | n.a. | Database[Article] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13524 | Pyrola japonica | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15687 | Geranium wilfordii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1436 | Houttuynia cordata | Species | Saururaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12588 | Cornus officinalis | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23847 | Lysimachia christinae | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18313 | Erodium stephanianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16145 | Apocynum venetum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13524 | Pyrola japonica | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23847 | Lysimachia christinae | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12588 | Cornus officinalis | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15687 | Geranium wilfordii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18313 | Erodium stephanianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1436 | Houttuynia cordata | Species | Saururaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16145 | Apocynum venetum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23847 | Lysimachia christinae | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18313 | Erodium stephanianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16145 | Apocynum venetum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13524 | Pyrola japonica | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1436 | Houttuynia cordata | Species | Saururaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16698 | Geranium carolinianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12588 | Cornus officinalis | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23847 | Lysimachia christinae | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13668 | Taraxacum platycarpum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO753 | Acanthopanax sessiliflorum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16698 | Geranium carolinianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18313 | Erodium stephanianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23327 | Taraxacum coreanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1596 | Taraxacum borealisinense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12588 | Cornus officinalis | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16145 | Apocynum venetum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1436 | Houttuynia cordata | Species | Saururaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15687 | Geranium wilfordii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13524 | Pyrola japonica | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26919 | Sanguisorba officinalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13524 | Pyrola japonica | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16698 | Geranium carolinianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23847 | Lysimachia christinae | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18313 | Erodium stephanianum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9518 | Gardenia jasminoides | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11100 | Artemisia capillaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23327 | Taraxacum coreanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13668 | Taraxacum platycarpum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12588 | Cornus officinalis | Species | Cornaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO1515 | NPC145038 | n.a. | Flowers | 0.087 | n.a. | n.a. | 3 mg/g of FW | DOI[10.1016/j.foodchem.2012.02.124] |
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 8912.5 | nM | PMID[478579] |
NPT3835 | Individual Protein | Mannose-6-phosphate isomerase | Homo sapiens | IC50 | = | 21303.0 | nM | PMID[478579] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 12559.4 | nM | PMID[478579] |
NPT60 | Individual Protein | Lysosomal alpha-glucosidase | Homo sapiens | Potency | = | 12589.3 | nM | PMID[478579] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 4256.2 | nM | PMID[478579] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 11995.5 | nM | PMID[478579] |
NPT4 | Individual Protein | Large T antigen | Simian virus 40 | IC50 | n.a. | 2060.0 | nM | PMID[478579] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 8492.1 | nM | PMID[478579] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 17782.8 | nM | PMID[478579] |
NPT1356 | Individual Protein | Protein disulfide-isomerase | Homo sapiens | AC50 | = | 8920.0 | nM | PMID[478579] |
NPT534 | Individual Protein | Phosphoglycerate kinase, glycosomal | Trypanosoma brucei brucei | Potency | n.a. | 31622.8 | nM | PMID[478579] |
NPT100 | Individual Protein | Glutaminase kidney isoform, mitochondrial | Homo sapiens | Potency | n.a. | 19952.6 | nM | PMID[478579] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 7307.8 | nM | PMID[478579] |
NPT1356 | Individual Protein | Protein disulfide-isomerase | Homo sapiens | AC50 | n.a. | 8920.0 | nM | PMID[478579] |
NPT1854 | Individual Protein | Phosphoglycerate kinase | Trypanosoma brucei brucei (strain 927/4 GUTat10.1) | Potency | n.a. | 10311.9 | nM | PMID[478579] |
NPT444 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 1 | Homo sapiens | Potency | n.a. | 79432.8 | nM | PMID[478579] |
NPT105 | Individual Protein | Muscleblind-like protein 1 | Homo sapiens | Potency | n.a. | 19952.6 | nM | PMID[478579] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 3548.1 | nM | PMID[478579] |
NPT2 | Others | Unspecified | IC50 | = | 6330.0 | nM | PMID[478579] | |
NPT93 | Individual Protein | Survival motor neuron protein | Homo sapiens | Potency | = | 446.7 | nM | PMID[478579] |
NPT533 | Protein-Protein Interaction | Runt-related transcription factor 1/Core-binding factor subunit beta | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[478579] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 7375.3 | nM | PMID[478579] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[478579] |
NPT803 | Individual Protein | Flap endonuclease 1 | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[478579] |
NPT9 | Individual Protein | DNA polymerase eta | Homo sapiens | Potency | n.a. | 39810.7 | nM | PMID[478579] |
NPT84 | Individual Protein | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Rattus norvegicus | AC50 | = | 7724.0 | nM | PMID[478579] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 20786.5 | nM | PMID[478579] |
NPT2 | Others | Unspecified | Potency | n.a. | 14581.0 | nM | PMID[478579] |
☑ 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 NPC145038 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 | NPC253662 |
1.0 | High Similarity | NPC179950 |
1.0 | High Similarity | NPC88789 |
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 NPC145038 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.