Molecular Weight:   | 338.12 |
Volume:   | 349.03 |
LogP:   | 4.555 |
LogD:   | 2.795 |
LogS:   | -3.087 |
# Rotatable Bonds:   | 3 |
TPSA:   | 90.9 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 3 |
# Rings:   | 3 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.626 |
Synthetic Accessibility Score:   | 2.679 |
Fsp3:   | 0.15 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.752 |
MDCK Permeability:   | 1.2738541045109741e-05 |
Pgp-inhibitor:   | 0.013 |
Pgp-substrate:   | 0.428 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.891 |
30% Bioavailability (F30%):   | 0.708 |
Blood-Brain-Barrier Penetration (BBB):   | 0.009 |
Plasma Protein Binding (PPB):   | 97.41839599609375% |
Volume Distribution (VD):   | 0.618 |
Pgp-substrate:   | 2.577284574508667% |
CYP1A2-inhibitor:   | 0.922 |
CYP1A2-substrate:   | 0.161 |
CYP2C19-inhibitor:   | 0.913 |
CYP2C19-substrate:   | 0.055 |
CYP2C9-inhibitor:   | 0.829 |
CYP2C9-substrate:   | 0.907 |
CYP2D6-inhibitor:   | 0.795 |
CYP2D6-substrate:   | 0.449 |
CYP3A4-inhibitor:   | 0.276 |
CYP3A4-substrate:   | 0.104 |
Clearance (CL):   | 7.019 |
Half-life (T1/2):   | 0.741 |
hERG Blockers:   | 0.026 |
Human Hepatotoxicity (H-HT):   | 0.264 |
Drug-inuced Liver Injury (DILI):   | 0.492 |
AMES Toxicity:   | 0.058 |
Rat Oral Acute Toxicity:   | 0.377 |
Maximum Recommended Daily Dose:   | 0.05 |
Skin Sensitization:   | 0.929 |
Carcinogencity:   | 0.135 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.844 |
Respiratory Toxicity:   | 0.093 |
Natural Product ID:   | NPC259166 |
Common Name*:   | Wighteone |
IUPAC Name:   | 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one |
Synonyms:   | Wighteone |
Standard InCHIKey:   | KIMDVVKVNNSHGZ-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 |
SMILES:   | CC(=CCc1c(cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)O)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL393222 |
PubChem CID:   |
5281814 |
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 |
---|---|---|---|---|---|---|---|---|
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11816-015-0350-y] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10654410] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[10843587] |
NPO14905 | Erythrina variegata | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[10869220] |
NPO29752 | Cudrania cochinchinensis | n.a. | n.a. | n.a. | roots | n.a. | n.a. |
PMID[11170668] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12713396] |
NPO12590 | Erythrina poeppigiana | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[12803562] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[12828487] |
NPO29752 | Cudrania cochinchinensis | n.a. | n.a. | n.a. | roots | n.a. | n.a. |
PMID[12932139] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[15568770] |
NPO27807 | Calotropis procera | Species | Apocynaceae | Eukaryota | root barks | n.a. | n.a. |
PMID[15689169] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[15787460] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15787460] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16203143] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16392664] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16441081] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16675659] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16919944] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | roots | Hualien Hsien, Taiwan | 2003-JUL |
PMID[16933887] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16933887] |
NPO26058 | Erycibe expansa | Species | Convolvulaceae | Eukaryota | n.a. | stem | n.a. |
PMID[17077549] |
NPO26058 | Erycibe expansa | Species | Convolvulaceae | Eukaryota | stems | n.a. | n.a. |
PMID[17158054] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17517504] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17520525] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | root bark | n.a. | n.a. |
PMID[17608532] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17950599] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[17951038] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18175961] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[18302333] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | fruits | n.a. | n.a. |
PMID[19113968] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | Roots | n.a. | n.a. |
PMID[19191562] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[19280148] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19285413] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19660948] |
NPO12590 | Erythrina poeppigiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19705860] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[20022509] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20934335] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21123068] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[21319773] |
NPO13906 | Ficus mucuso | Species | Moraceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21619045] |
NPO13906 | Ficus mucuso | Species | Moraceae | Eukaryota | figs | Tongolo-Yaound, in the Central Region of Cameroon | 2008-JUN |
PMID[21619045] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21866899] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22074222] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[22074222] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22966846] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23022281] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23325115] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[23541646] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[23867078] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23867078] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24295087] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24479468] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24957203] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | Roots | n.a. | n.a. |
PMID[25322455] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25445757] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25744461] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | root barks | purchased from the local herbal market, Chungbuk, Korea | 2012-JUL |
PMID[26227773] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26841168] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27575476] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28140583] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28522265] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29641206] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30298740] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32196343] |
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33170684] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7381508] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[9868163] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | Database[Article] |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO1468 | Crassostrea virginica | Species | Ostreidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12590 | Erythrina poeppigiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29752 | Cudrania cochinchinensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26058 | Erycibe expansa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14905 | Erythrina variegata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12590 | Erythrina poeppigiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26058 | Erycibe expansa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27807 | Calotropis procera | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14905 | Erythrina variegata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30362 | Erythrina variegate | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30804 | Cudrania tricuspidata | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14905 | Erythrina variegata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2419 | Macrocentrus cingulum | Species | Braconidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27387 | Erythrina addisoniae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4371 | Rissoella verruculosa | Species | Rissoellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22444 | Ceramium boydenii | Species | Ceramiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20150 | Erythrina sacleuxii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5332 | Smallanthus fruticosus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12590 | Erythrina poeppigiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6005 | Osmundaria fimbriata | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27459 | Balanophora tobiracola | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6060 | Amaranthus spinosus | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1077 | Piper dilatatum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24342 | Lupinus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2610 | Chionodoxa gigantea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1468 | Crassostrea virginica | Species | Ostreidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14750 | Usnea japonica | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6679 | Tephrosia watsoniana | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13906 | Ficus mucuso | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14905 | Erythrina variegata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27807 | Calotropis procera | Species | Apocynaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT466 | Cell Line | U-937 | Homo sapiens | IC50 | = | 28000.0 | nM | PMID[486779] |
NPT466 | Cell Line | U-937 | Homo sapiens | IC50 | = | 35000.0 | nM | PMID[486779] |
NPT466 | Cell Line | U-937 | Homo sapiens | IC50 | = | 32000.0 | nM | PMID[486779] |
NPT924 | Cell Line | HSC-2 | Homo sapiens | CC50 | = | 120000.0 | nM | PMID[486780] |
NPT924 | Cell Line | HSC-2 | Homo sapiens | Ratio | = | 2.1 | n.a. | PMID[486780] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | RBA | = | 0.31 | % | PMID[486782] |
NPT248 | Individual Protein | Estrogen receptor beta | Homo sapiens | RBA | = | 0.49 | % | PMID[486782] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | > | 50.0 | ug.mL-1 | PMID[486783] |
NPT1333 | Individual Protein | Enoyl-acyl-carrier protein reductase | Plasmodium falciparum | Inhibition | = | 42.6 | % | PMID[486784] |
NPT1120 | Individual Protein | Pancreatic triacylglycerol lipase | Sus scrofa | Inhibition | = | 49.6 | % | PMID[486785] |
NPT1120 | Individual Protein | Pancreatic triacylglycerol lipase | Sus scrofa | IC50 | > | 100000.0 | nM | PMID[486785] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI | = | 17.0 | % | PMID[486786] |
NPT660 | Cell Line | SW480 | Homo sapiens | GI | = | 34.0 | % | PMID[486786] |
NPT65 | Cell Line | HepG2 | Homo sapiens | GI | = | 6.0 | % | PMID[486786] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | Inhibition | = | 0.0 | % | PMID[486786] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 19.0 | % | PMID[486786] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | FC | = | 1.49 | n.a. | PMID[486787] |
NPT27 | Others | Unspecified | CC50 | = | 250000.0 | nM | PMID[486780] | |
NPT188 | Organism | Candida parapsilosis | Candida parapsilosis | MIC | > | 128.0 | ug.mL-1 | PMID[486781] |
NPT554 | Organism | Candida glabrata | Candida glabrata | MIC | > | 128.0 | ug.mL-1 | PMID[486781] |
NPT187 | Organism | Issatchenkia orientalis | Pichia kudriavzevii | MIC | > | 128.0 | ug.mL-1 | PMID[486781] |
NPT20 | Organism | Candida albicans | Candida albicans | IZ | = | 11.0 | mm | PMID[486781] |
NPT87 | Organism | Aspergillus fumigatus | Aspergillus fumigatus | MIC | = | 2.0 | ug.mL-1 | PMID[486781] |
NPT925 | Organism | Emericella nidulans | Emericella nidulans | MIC | = | 2.0 | ug.mL-1 | PMID[486781] |
NPT85 | Organism | Filobasidiella neoformans | Cryptococcus neoformans | MIC | = | 4.0 | ug.mL-1 | PMID[486781] |
NPT87 | Organism | Aspergillus fumigatus | Aspergillus fumigatus | MIC | = | 4.0 | ug.mL-1 | PMID[486781] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | = | 16.0 | ug.mL-1 | PMID[486781] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 0.6 | n.a. | PMID[486782] | |
NPT2 | Others | Unspecified | Inhibition | = | 97.3 | % | PMID[486784] | |
NPT2 | Others | Unspecified | IC50 | = | 4030.0 | nM | PMID[486784] | |
NPT2 | Others | Unspecified | Inhibition | = | 11.0 | % | PMID[486786] | |
NPT2 | Others | Unspecified | Inhibition | = | 15.0 | % | PMID[486786] | |
NPT564 | Organism | Listeria monocytogenes | Listeria monocytogenes | MIC | = | 29600.0 | nM | PMID[486788] |
☑ 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 NPC259166 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 | NPC80962 |
1.0 | High Similarity | NPC219917 |
1.0 | High Similarity | NPC172250 |
1.0 | High Similarity | NPC215311 |
1.0 | High Similarity | NPC326109 |
1.0 | High Similarity | NPC204985 |
1.0 | High Similarity | NPC213659 |
1.0 | High Similarity | NPC144118 |
1.0 | High Similarity | NPC48624 |
0.9926 | High Similarity | NPC52789 |
0.9926 | High Similarity | NPC26051 |
0.9926 | High Similarity | NPC55832 |
0.9926 | High Similarity | NPC469404 |
0.9926 | High Similarity | NPC268204 |
0.9925 | High Similarity | NPC295384 |
0.9925 | High Similarity | NPC283429 |
0.9852 | High Similarity | NPC101366 |
0.9852 | High Similarity | NPC253822 |
0.9781 | High Similarity | NPC117836 |
0.9781 | High Similarity | NPC475705 |
0.9781 | High Similarity | NPC476178 |
0.9781 | High Similarity | NPC51887 |
0.9776 | High Similarity | NPC181124 |
0.9776 | High Similarity | NPC209560 |
0.9776 | High Similarity | NPC162680 |
0.9776 | High Similarity | NPC7013 |
0.9776 | High Similarity | NPC303644 |
0.9776 | High Similarity | NPC294409 |
0.9776 | High Similarity | NPC116632 |
0.971 | High Similarity | NPC476055 |
0.9704 | High Similarity | NPC12175 |
0.9704 | High Similarity | NPC21350 |
0.9704 | High Similarity | NPC278323 |
0.9704 | High Similarity | NPC55162 |
0.9704 | High Similarity | NPC309154 |
0.9704 | High Similarity | NPC279668 |
0.9704 | High Similarity | NPC90665 |
0.9701 | High Similarity | NPC66349 |
0.9701 | High Similarity | NPC168105 |
0.9701 | High Similarity | NPC186838 |
0.9701 | High Similarity | NPC98115 |
0.9701 | High Similarity | NPC249606 |
0.9701 | High Similarity | NPC150399 |
0.9701 | High Similarity | NPC12165 |
0.9701 | High Similarity | NPC477243 |
0.9701 | High Similarity | NPC274109 |
0.9701 | High Similarity | NPC41461 |
0.9701 | High Similarity | NPC1486 |
0.9701 | High Similarity | NPC25287 |
0.9701 | High Similarity | NPC477244 |
0.9701 | High Similarity | NPC477242 |
0.9635 | High Similarity | NPC110969 |
0.9635 | High Similarity | NPC470087 |
0.9635 | High Similarity | NPC321980 |
0.9635 | High Similarity | NPC470089 |
0.9632 | High Similarity | NPC477956 |
0.9632 | High Similarity | NPC470211 |
0.963 | High Similarity | NPC472419 |
0.963 | High Similarity | NPC153979 |
0.963 | High Similarity | NPC317119 |
0.9627 | High Similarity | NPC39426 |
0.9627 | High Similarity | NPC13575 |
0.9627 | High Similarity | NPC234560 |
0.9627 | High Similarity | NPC156092 |
0.9627 | High Similarity | NPC131039 |
0.9571 | High Similarity | NPC237635 |
0.9571 | High Similarity | NPC222298 |
0.9571 | High Similarity | NPC79469 |
0.9571 | High Similarity | NPC104406 |
0.9571 | High Similarity | NPC51070 |
0.9571 | High Similarity | NPC24673 |
0.9571 | High Similarity | NPC201731 |
0.9571 | High Similarity | NPC97716 |
0.9568 | High Similarity | NPC234629 |
0.9568 | High Similarity | NPC311741 |
0.9565 | High Similarity | NPC226636 |
0.9565 | High Similarity | NPC11561 |
0.9562 | High Similarity | NPC11056 |
0.9562 | High Similarity | NPC261227 |
0.9562 | High Similarity | NPC241100 |
0.9562 | High Similarity | NPC270883 |
0.9562 | High Similarity | NPC159275 |
0.9562 | High Similarity | NPC172986 |
0.9559 | High Similarity | NPC471620 |
0.9559 | High Similarity | NPC251681 |
0.9559 | High Similarity | NPC243528 |
0.9556 | High Similarity | NPC235428 |
0.9556 | High Similarity | NPC87545 |
0.9552 | High Similarity | NPC103842 |
0.9552 | High Similarity | NPC286336 |
0.9504 | High Similarity | NPC266572 |
0.9504 | High Similarity | NPC168085 |
0.9504 | High Similarity | NPC6511 |
0.9496 | High Similarity | NPC257097 |
0.9496 | High Similarity | NPC143896 |
0.9496 | High Similarity | NPC18585 |
0.9496 | High Similarity | NPC175504 |
0.9496 | High Similarity | NPC166138 |
0.9496 | High Similarity | NPC221432 |
0.9496 | High Similarity | NPC169591 |
0.9496 | High Similarity | NPC68104 |
0.9496 | High Similarity | NPC301751 |
0.9496 | High Similarity | NPC150408 |
0.9496 | High Similarity | NPC106985 |
0.9496 | High Similarity | NPC164980 |
0.9496 | High Similarity | NPC149026 |
0.9496 | High Similarity | NPC75049 |
0.9496 | High Similarity | NPC245482 |
0.9496 | High Similarity | NPC39329 |
0.9496 | High Similarity | NPC310130 |
0.9496 | High Similarity | NPC91560 |
0.9493 | High Similarity | NPC205006 |
0.9493 | High Similarity | NPC103362 |
0.9493 | High Similarity | NPC156590 |
0.9493 | High Similarity | NPC3188 |
0.9493 | High Similarity | NPC64908 |
0.9493 | High Similarity | NPC147688 |
0.9493 | High Similarity | NPC118840 |
0.9493 | High Similarity | NPC282300 |
0.9489 | High Similarity | NPC216978 |
0.9489 | High Similarity | NPC472366 |
0.9489 | High Similarity | NPC301217 |
0.9489 | High Similarity | NPC303633 |
0.9489 | High Similarity | NPC53181 |
0.9489 | High Similarity | NPC217186 |
0.9489 | High Similarity | NPC55018 |
0.9489 | High Similarity | NPC18260 |
0.9489 | High Similarity | NPC96565 |
0.9489 | High Similarity | NPC220062 |
0.9489 | High Similarity | NPC78913 |
0.9485 | High Similarity | NPC212767 |
0.9478 | High Similarity | NPC472365 |
0.9478 | High Similarity | NPC139813 |
0.9478 | High Similarity | NPC188646 |
0.9478 | High Similarity | NPC242294 |
0.9478 | High Similarity | NPC192304 |
0.9478 | High Similarity | NPC20560 |
0.9478 | High Similarity | NPC144051 |
0.9478 | High Similarity | NPC27643 |
0.9478 | High Similarity | NPC294593 |
0.9478 | High Similarity | NPC159623 |
0.9478 | High Similarity | NPC337373 |
0.9478 | High Similarity | NPC28753 |
0.9478 | High Similarity | NPC312318 |
0.9478 | High Similarity | NPC175098 |
0.9478 | High Similarity | NPC82225 |
0.9478 | High Similarity | NPC263670 |
0.9478 | High Similarity | NPC56031 |
0.9478 | High Similarity | NPC223354 |
0.9478 | High Similarity | NPC18877 |
0.9478 | High Similarity | NPC204960 |
0.9437 | High Similarity | NPC171916 |
0.9437 | High Similarity | NPC38545 |
0.9437 | High Similarity | NPC317492 |
0.9433 | High Similarity | NPC296998 |
0.9433 | High Similarity | NPC473077 |
0.9433 | High Similarity | NPC110303 |
0.9433 | High Similarity | NPC23728 |
0.9429 | High Similarity | NPC273538 |
0.9429 | High Similarity | NPC319752 |
0.9429 | High Similarity | NPC473015 |
0.9429 | High Similarity | NPC197252 |
0.9429 | High Similarity | NPC236766 |
0.9429 | High Similarity | NPC473013 |
0.9429 | High Similarity | NPC271288 |
0.9429 | High Similarity | NPC209040 |
0.9429 | High Similarity | NPC216538 |
0.9429 | High Similarity | NPC224714 |
0.9424 | High Similarity | NPC297600 |
0.9424 | High Similarity | NPC148757 |
0.9424 | High Similarity | NPC76372 |
0.9424 | High Similarity | NPC32739 |
0.9424 | High Similarity | NPC66515 |
0.9424 | High Similarity | NPC107572 |
0.9424 | High Similarity | NPC324134 |
0.9424 | High Similarity | NPC161506 |
0.9424 | High Similarity | NPC324436 |
0.9424 | High Similarity | NPC194432 |
0.9424 | High Similarity | NPC220998 |
0.9424 | High Similarity | NPC167624 |
0.9424 | High Similarity | NPC37496 |
0.9424 | High Similarity | NPC166934 |
0.9424 | High Similarity | NPC76338 |
0.9424 | High Similarity | NPC1089 |
0.9424 | High Similarity | NPC64915 |
0.9424 | High Similarity | NPC227579 |
0.9424 | High Similarity | NPC228504 |
0.9424 | High Similarity | NPC78 |
0.9424 | High Similarity | NPC166482 |
0.9424 | High Similarity | NPC223500 |
0.9424 | High Similarity | NPC328164 |
0.9424 | High Similarity | NPC177354 |
0.9424 | High Similarity | NPC10937 |
0.9424 | High Similarity | NPC265040 |
0.9424 | High Similarity | NPC40833 |
0.9424 | High Similarity | NPC125855 |
0.9424 | High Similarity | NPC182852 |
0.9424 | High Similarity | NPC296917 |
0.9424 | High Similarity | NPC144499 |
0.9424 | High Similarity | NPC306829 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC259166 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 |
---|---|---|---|
0.9627 | High Similarity | NPD1510 | Phase 2 |
0.9429 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.9328 | High Similarity | NPD1240 | Approved |
0.9236 | High Similarity | NPD4380 | Phase 2 |
0.9191 | High Similarity | NPD1607 | Approved |
0.9155 | High Similarity | NPD7410 | Clinical (unspecified phase) |
0.9137 | High Similarity | NPD1549 | Phase 2 |
0.913 | High Similarity | NPD2796 | Approved |
0.9065 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.9065 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8919 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8912 | High Similarity | NPD7411 | Suspended |
0.8867 | High Similarity | NPD7075 | Discontinued |
0.8859 | High Similarity | NPD8443 | Clinical (unspecified phase) |
0.8792 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8792 | High Similarity | NPD7819 | Suspended |
0.8725 | High Similarity | NPD6801 | Discontinued |
0.8618 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.86 | High Similarity | NPD1934 | Approved |
0.8592 | High Similarity | NPD2935 | Discontinued |
0.8562 | High Similarity | NPD6799 | Approved |
0.8562 | High Similarity | NPD1511 | Approved |
0.8553 | High Similarity | NPD7768 | Phase 2 |
0.8543 | High Similarity | NPD2801 | Approved |
0.8542 | High Similarity | NPD7421 | Clinical (unspecified phase) |
0.8526 | High Similarity | NPD7852 | Clinical (unspecified phase) |
0.8511 | High Similarity | NPD6651 | Approved |
0.8483 | Intermediate Similarity | NPD3750 | Approved |
0.8483 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.8472 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8446 | Intermediate Similarity | NPD1512 | Approved |
0.8431 | Intermediate Similarity | NPD3882 | Suspended |
0.8365 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8344 | Intermediate Similarity | NPD6599 | Discontinued |
0.8333 | Intermediate Similarity | NPD1551 | Phase 2 |
0.8333 | Intermediate Similarity | NPD6959 | Discontinued |
0.8288 | Intermediate Similarity | NPD1243 | Approved |
0.8288 | Intermediate Similarity | NPD2800 | Approved |
0.828 | Intermediate Similarity | NPD6232 | Discontinued |
0.8267 | Intermediate Similarity | NPD920 | Approved |
0.8264 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.8255 | Intermediate Similarity | NPD2533 | Approved |
0.8255 | Intermediate Similarity | NPD2534 | Approved |
0.8255 | Intermediate Similarity | NPD2532 | Approved |
0.8247 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8243 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.8239 | Intermediate Similarity | NPD7473 | Discontinued |
0.8227 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.8201 | Intermediate Similarity | NPD2798 | Approved |
0.8187 | Intermediate Similarity | NPD3818 | Discontinued |
0.8176 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD6166 | Phase 2 |
0.816 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.8153 | Intermediate Similarity | NPD5494 | Approved |
0.8148 | Intermediate Similarity | NPD5953 | Discontinued |
0.8146 | Intermediate Similarity | NPD5403 | Approved |
0.8141 | Intermediate Similarity | NPD3749 | Approved |
0.8138 | Intermediate Similarity | NPD3748 | Approved |
0.8138 | Intermediate Similarity | NPD2799 | Discontinued |
0.8133 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.8112 | Intermediate Similarity | NPD943 | Approved |
0.8099 | Intermediate Similarity | NPD2313 | Discontinued |
0.8027 | Intermediate Similarity | NPD2344 | Approved |
0.8025 | Intermediate Similarity | NPD7286 | Phase 2 |
0.8025 | Intermediate Similarity | NPD7054 | Approved |
0.8013 | Intermediate Similarity | NPD5401 | Approved |
0.7988 | Intermediate Similarity | NPD6559 | Discontinued |
0.7975 | Intermediate Similarity | NPD7472 | Approved |
0.7975 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7972 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7962 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7947 | Intermediate Similarity | NPD7390 | Discontinued |
0.7927 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7898 | Intermediate Similarity | NPD5402 | Approved |
0.7879 | Intermediate Similarity | NPD7251 | Discontinued |
0.7872 | Intermediate Similarity | NPD1203 | Approved |
0.7867 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7862 | Intermediate Similarity | NPD919 | Approved |
0.7842 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7832 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7832 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7831 | Intermediate Similarity | NPD7808 | Phase 3 |
0.7815 | Intermediate Similarity | NPD2309 | Approved |
0.781 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7806 | Intermediate Similarity | NPD7458 | Discontinued |
0.7806 | Intermediate Similarity | NPD3226 | Approved |
0.7805 | Intermediate Similarity | NPD5844 | Phase 1 |
0.78 | Intermediate Similarity | NPD2654 | Approved |
0.7792 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7786 | Intermediate Similarity | NPD3972 | Approved |
0.777 | Intermediate Similarity | NPD7033 | Discontinued |
0.7764 | Intermediate Similarity | NPD1247 | Approved |
0.7725 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7724 | Intermediate Similarity | NPD3268 | Approved |
0.7718 | Intermediate Similarity | NPD6099 | Approved |
0.7718 | Intermediate Similarity | NPD6100 | Approved |
0.7714 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7688 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7688 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7681 | Intermediate Similarity | NPD9545 | Approved |
0.7667 | Intermediate Similarity | NPD2346 | Discontinued |
0.7664 | Intermediate Similarity | NPD9493 | Approved |
0.766 | Intermediate Similarity | NPD9717 | Approved |
0.7651 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7644 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7644 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7632 | Intermediate Similarity | NPD7003 | Approved |
0.7632 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7622 | Intermediate Similarity | NPD1164 | Approved |
0.7622 | Intermediate Similarity | NPD2797 | Approved |
0.7622 | Intermediate Similarity | NPD1470 | Approved |
0.7607 | Intermediate Similarity | NPD5710 | Approved |
0.7607 | Intermediate Similarity | NPD5711 | Approved |
0.76 | Intermediate Similarity | NPD5404 | Approved |
0.76 | Intermediate Similarity | NPD5408 | Approved |
0.76 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.76 | Intermediate Similarity | NPD5406 | Approved |
0.76 | Intermediate Similarity | NPD5405 | Approved |
0.7589 | Intermediate Similarity | NPD422 | Phase 1 |
0.7589 | Intermediate Similarity | NPD1201 | Approved |
0.7568 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7568 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD230 | Phase 1 |
0.7561 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7545 | Intermediate Similarity | NPD1729 | Discontinued |
0.75 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD3764 | Approved |
0.7471 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD4288 | Approved |
0.745 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7431 | Intermediate Similarity | NPD1876 | Approved |
0.7431 | Intermediate Similarity | NPD3225 | Approved |
0.7417 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7415 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7391 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7383 | Intermediate Similarity | NPD4307 | Phase 2 |
0.7379 | Intermediate Similarity | NPD3267 | Approved |
0.7379 | Intermediate Similarity | NPD3266 | Approved |
0.7376 | Intermediate Similarity | NPD4196 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD5890 | Approved |
0.7375 | Intermediate Similarity | NPD5889 | Approved |
0.7374 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7372 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7358 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD1933 | Approved |
0.7325 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7322 | Intermediate Similarity | NPD7584 | Approved |
0.732 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7319 | Intermediate Similarity | NPD1241 | Discontinued |
0.7292 | Intermediate Similarity | NPD1608 | Approved |
0.7289 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7279 | Intermediate Similarity | NPD9494 | Approved |
0.7267 | Intermediate Similarity | NPD1613 | Approved |
0.7267 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7257 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7254 | Intermediate Similarity | NPD1651 | Approved |
0.7251 | Intermediate Similarity | NPD6104 | Discontinued |
0.7248 | Intermediate Similarity | NPD6798 | Discontinued |
0.7248 | Intermediate Similarity | NPD411 | Approved |
0.7248 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7244 | Intermediate Similarity | NPD3295 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7239 | Intermediate Similarity | NPD2296 | Approved |
0.723 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7222 | Intermediate Similarity | NPD37 | Approved |
0.7222 | Intermediate Similarity | NPD6844 | Discontinued |
0.7219 | Intermediate Similarity | NPD7893 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD447 | Suspended |
0.7211 | Intermediate Similarity | NPD1019 | Discontinued |
0.7208 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7205 | Intermediate Similarity | NPD6585 | Discontinued |
0.7202 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7192 | Intermediate Similarity | NPD1283 | Approved |
0.7182 | Intermediate Similarity | NPD6776 | Approved |
0.7182 | Intermediate Similarity | NPD6778 | Approved |
0.7182 | Intermediate Similarity | NPD6777 | Approved |
0.7182 | Intermediate Similarity | NPD6780 | Approved |
0.7182 | Intermediate Similarity | NPD6782 | Approved |
0.7182 | Intermediate Similarity | NPD6781 | Approved |
0.7182 | Intermediate Similarity | NPD6779 | Approved |
0.7168 | Intermediate Similarity | NPD8313 | Approved |
0.7168 | Intermediate Similarity | NPD8312 | Approved |
0.7162 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7159 | Intermediate Similarity | NPD4287 | Approved |
0.7143 | Intermediate Similarity | NPD4477 | Approved |
0.7143 | Intermediate Similarity | NPD4476 | Approved |
0.7133 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7123 | Intermediate Similarity | NPD4749 | Approved |
0.7123 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD7177 | Discontinued |
0.7118 | Intermediate Similarity | NPD3751 | Discontinued |
0.7117 | Intermediate Similarity | NPD6280 | Approved |
0.7117 | Intermediate Similarity | NPD6279 | Approved |
0.7108 | Intermediate Similarity | NPD6234 | Discontinued |
0.7107 | Intermediate Similarity | NPD4662 | Approved |
0.7107 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
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.