Molecular Weight:   | 341.16 |
Volume:   | 350.589 |
LogP:   | 2.447 |
LogD:   | 2.925 |
LogS:   | -2.334 |
# Rotatable Bonds:   | 3 |
TPSA:   | 51.16 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 1 |
# Rings:   | 4 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.929 |
Synthetic Accessibility Score:   | 3.046 |
Fsp3:   | 0.4 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.833 |
MDCK Permeability:   | 1.8901797375292517e-05 |
Pgp-inhibitor:   | 0.23 |
Pgp-substrate:   | 0.971 |
Human Intestinal Absorption (HIA):   | 0.005 |
20% Bioavailability (F20%):   | 0.33 |
30% Bioavailability (F30%):   | 0.252 |
Blood-Brain-Barrier Penetration (BBB):   | 0.97 |
Plasma Protein Binding (PPB):   | 70.59598541259766% |
Volume Distribution (VD):   | 1.774 |
Pgp-substrate:   | 21.206388473510742% |
CYP1A2-inhibitor:   | 0.392 |
CYP1A2-substrate:   | 0.975 |
CYP2C19-inhibitor:   | 0.059 |
CYP2C19-substrate:   | 0.932 |
CYP2C9-inhibitor:   | 0.017 |
CYP2C9-substrate:   | 0.722 |
CYP2D6-inhibitor:   | 0.203 |
CYP2D6-substrate:   | 0.929 |
CYP3A4-inhibitor:   | 0.083 |
CYP3A4-substrate:   | 0.922 |
Clearance (CL):   | 12.812 |
Half-life (T1/2):   | 0.648 |
hERG Blockers:   | 0.401 |
Human Hepatotoxicity (H-HT):   | 0.174 |
Drug-inuced Liver Injury (DILI):   | 0.514 |
AMES Toxicity:   | 0.348 |
Rat Oral Acute Toxicity:   | 0.764 |
Maximum Recommended Daily Dose:   | 0.954 |
Skin Sensitization:   | 0.421 |
Carcinogencity:   | 0.051 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.011 |
Respiratory Toxicity:   | 0.95 |
Natural Product ID:   | NPC136508 |
Common Name*:   | N-Methyllaurotetanine |
IUPAC Name:   | (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol |
Synonyms:   | N-Methyllaurotetanine |
Standard InCHIKey:   | ZFLRVRLYWHNAEC-AWEZNQCLSA-N |
Standard InCHI:   | InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 |
SMILES:   | CN1CCc2cc(c(c3-c4cc(c(cc4C[C@H]1c23)O)OC)OC)OC |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL464099 |
PubChem CID:   |
16573 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[10075775] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479331] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11141125] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12398544] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | Resin | n.a. | n.a. |
PMID[1294696] |
NPO28935 | Ericameria laricifolia | Species | Asteraceae | Eukaryota | n.a. | Sonoran Desert | n.a. |
PMID[15043404] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15387664] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | Oakham, MA, US | n.a. |
PMID[16562853] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17250743] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18419154] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18524603] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[18991207] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19296389] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | n.a. | bark | n.a. |
PMID[19329133] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | tubers | n.a. | n.a. |
PMID[20594848] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | essential oil | Tibet | n.a. |
PMID[20944522] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21443171] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21910504] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | seed | n.a. |
PMID[22011319] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[22011319] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22737858] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23194502] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[2348205] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[25277281] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | tuber | n.a. |
PMID[25670016] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | San Antonio, Texas | 2004-JUN |
PMID[25685941] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | n.a. | n.a. |
PMID[25685941] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26238319] |
NPO40696 | Cryptocarya infectoria Miq. | Strain | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27492195] |
NPO40486 | Cryptocarya densiflora BI. | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27492195] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28541690] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29924604] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32058719] |
NPO32610 | nectandra salicifolia | Species | Lauraceae | Eukaryota | trunk bark | lower montane rainforest in Costa Rica | n.a. |
PMID[8786363] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[8786370] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[9170290] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | bark | n.a. | n.a. |
PMID[9214729] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | Suriname rainforest | n.a. |
PMID[9428162] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1079 | Vachellia karroo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18780 | Diplacus aurantiacus | Species | Phrymaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO214 | Platycodon grandiflorus | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30415 | Lindera aggregate | Species | Tineidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO214 | Platycodon grandiflorus | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19371 | Costasiella ocellifera | Species | Costasiellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29450 | Streptomyces parvisporogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17499 | Bursera kerberi | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28935 | Ericameria laricifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18048 | Phlomis crinita | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15802 | Papaver pseudocanescens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28959 | Cissus quadrangularis | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27562 | Coleus wulfenioides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17630 | Helenium integrifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18169 | Creosphaeria sassafras | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12870 | Curcuma aeruginosa | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO214 | Platycodon grandiflorus | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11081 | Baccharis grandicapitulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO968 | Artemisia pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29307 | Loranthus longiflorus | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO862 | Podocarpus elatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1079 | Vachellia karroo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25370 | Botrychium ternatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16981 | Gutierrezia dracunculoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29377 | Callistemon speciosus | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19170 | Lasianthaea podocephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19709 | Pseudocyphellaria australiensis | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4986 | Eschscholzia californica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16325 | Sideritis dasygnaphala | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15127 | Senecio congestus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29144 | Ormosia fordiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12223 | Stellaria media | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18348 | Crotalaria stolzii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18262 | Aspergillus microcysticus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28549 | Mentha incana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8172 | Emericellopsis minima | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19572 | Pellacalyx axillaris | Species | Rhizophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18533 | Delisea elegans | Species | Bonnemaisoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18780 | Diplacus aurantiacus | Species | Phrymaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29218 | Ramalina farinacea | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4679 | Hedysarum gmelini | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29411 | Streptomyces nigrescens | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11646 | Morella pensylvanica | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16079 | Cephalaria leucantha | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9906 | Zephyranthes flava | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12914 | Sarcophyton flexuosum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18424 | Selinum libanotis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17114 | Streptomyces melanogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5455 | Euploca racemosa | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29531 | Lupinus cosentinii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18927 | Clinacanthus nutans | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27256 | Solanum boerhaavii | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17230 | Psidium acutangulum | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16135 | Pestalotiopsis oenotherae | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17354 | Micromonospora echinospora | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26549 | Polanisia trachysperma | Species | Cleomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | = | 250000.0 | nM | PMID[498360] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | MTC | = | 125.0 | uM | PMID[498360] |
NPT221 | Individual Protein | Alpha-1d adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT1788 | Individual Protein | Alpha-1a adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT425 | Individual Protein | Serotonin 3a (5-HT3a) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT2776 | Individual Protein | Serotonin 1e (5-HT1e) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT242 | Individual Protein | Dopamine D1 receptor | Homo sapiens | Ki | = | 373.0 | nM | PMID[498362] |
NPT1785 | Individual Protein | Serotonin 7 (5-HT7) receptor | Homo sapiens | Ki | = | 20.0 | nM | PMID[498362] |
NPT294 | Individual Protein | Serotonin 6 (5-HT6) receptor | Homo sapiens | Ki | = | 306.0 | nM | PMID[498362] |
NPT1784 | Individual Protein | Serotonin 5a (5-HT5a) receptor | Homo sapiens | Ki | = | 566.0 | nM | PMID[498362] |
NPT291 | Individual Protein | Serotonin 2b (5-HT2b) receptor | Homo sapiens | Ki | = | 323.0 | nM | PMID[498362] |
NPT223 | Individual Protein | Alpha-2b adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT243 | Individual Protein | Dopamine D2 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT245 | Individual Protein | Dopamine D4 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT1811 | Individual Protein | Dopamine D5 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT271 | Individual Protein | Delta opioid receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT251 | Individual Protein | Histamine H1 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT272 | Individual Protein | Kappa opioid receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT262 | Individual Protein | Muscarinic acetylcholine receptor M1 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT263 | Individual Protein | Muscarinic acetylcholine receptor M2 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT264 | Individual Protein | Muscarinic acetylcholine receptor M3 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT265 | Individual Protein | Muscarinic acetylcholine receptor M4 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT266 | Individual Protein | Muscarinic acetylcholine receptor M5 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT145 | Individual Protein | Mu opioid receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT2833 | Individual Protein | Peripheral-type benzodiazepine receptor | Rattus norvegicus | Inhibition | < | 50.0 | % | PMID[498362] |
NPT1070 | Individual Protein | Sigma-1 receptor | Cavia porcellus | Inhibition | < | 50.0 | % | PMID[498362] |
NPT292 | Individual Protein | Serotonin 2c (5-HT2c) receptor | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT1789 | Individual Protein | Alpha-1b adrenergic receptor | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT224 | Individual Protein | Alpha-2c adrenergic receptor | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT226 | Individual Protein | Beta-2 adrenergic receptor | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT244 | Individual Protein | Dopamine D3 receptor | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT246 | Individual Protein | Dopamine transporter | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT228 | Individual Protein | Norepinephrine transporter | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT295 | Individual Protein | Serotonin transporter | Homo sapiens | Ki | > | 950.0 | nM | PMID[498362] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 38.79 | % | PMID[498363] |
NPT2740 | Cell Line | Neutrophils | Inhibition | > | 50.0 | % | PMID[498364] | |
NPT2740 | Cell Line | Neutrophils | IC50 | = | 8360.0 | nM | PMID[498364] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 7.15 | ug.mL-1 | PMID[498359] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 2.7 | ug.mL-1 | PMID[498359] |
NPT1859 | Organism | Human poliovirus 2 | Human poliovirus 2 | ED50 | = | 15.0 | uM | PMID[498360] |
NPT2 | Others | Unspecified | Ratio | = | 16.7 | n.a. | PMID[498360] | |
NPT1859 | Organism | Human poliovirus 2 | Human poliovirus 2 | Activity | = | 1.0 | n.a. | PMID[498360] |
NPT1859 | Organism | Human poliovirus 2 | Human poliovirus 2 | Activity | = | 0.5 | n.a. | PMID[498360] |
NPT1859 | Organism | Human poliovirus 2 | Human poliovirus 2 | Activity | = | 1.5 | n.a. | PMID[498360] |
NPT1859 | Organism | Human poliovirus 2 | Human poliovirus 2 | Activity | = | 2.5 | n.a. | PMID[498360] |
NPT92 | Individual Protein | Serotonin 1a (5-HT1a) receptor | Homo sapiens | EC50 | = | 160.0 | nM | PMID[498361] |
NPT92 | Individual Protein | Serotonin 1a (5-HT1a) receptor | Homo sapiens | Ki | = | 85.0 | nM | PMID[498361] |
NPT92 | Individual Protein | Serotonin 1a (5-HT1a) receptor | Homo sapiens | Ki | = | 314.0 | nM | PMID[498362] |
NPT2 | Others | Unspecified | Inhibition | < | 50.0 | % | PMID[498362] | |
NPT987 | Individual Protein | Histamine H3 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT988 | Individual Protein | Histamine H4 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[498362] |
NPT1068 | Others | Sigma 2 receptor | Inhibition | < | 50.0 | % | PMID[498362] | |
NPT2 | Others | Unspecified | Ratio Ki | = | 16.0 | n.a. | PMID[498362] | |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | 50.95 | % | PMID[498363] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | IC50 | = | 218810.0 | nM | PMID[498363] |
☑ 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 NPC136508 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 | NPC477563 |
1.0 | High Similarity | NPC306843 |
1.0 | High Similarity | NPC253043 |
1.0 | High Similarity | NPC212794 |
1.0 | High Similarity | NPC96603 |
1.0 | High Similarity | NPC196447 |
1.0 | High Similarity | NPC13504 |
1.0 | High Similarity | NPC78222 |
0.9934 | High Similarity | NPC324144 |
0.987 | High Similarity | NPC306555 |
0.987 | High Similarity | NPC12053 |
0.987 | High Similarity | NPC81218 |
0.987 | High Similarity | NPC474931 |
0.987 | High Similarity | NPC158376 |
0.987 | High Similarity | NPC145832 |
0.987 | High Similarity | NPC117188 |
0.987 | High Similarity | NPC205421 |
0.9682 | High Similarity | NPC239775 |
0.9675 | High Similarity | NPC1229 |
0.9673 | High Similarity | NPC27410 |
0.9673 | High Similarity | NPC166014 |
0.9618 | High Similarity | NPC26240 |
0.9618 | High Similarity | NPC69712 |
0.9618 | High Similarity | NPC477562 |
0.956 | High Similarity | NPC229166 |
0.956 | High Similarity | NPC128560 |
0.956 | High Similarity | NPC199465 |
0.9539 | High Similarity | NPC325871 |
0.9539 | High Similarity | NPC99659 |
0.9497 | High Similarity | NPC477020 |
0.9497 | High Similarity | NPC192135 |
0.9497 | High Similarity | NPC66341 |
0.9494 | High Similarity | NPC168753 |
0.9494 | High Similarity | NPC118274 |
0.9441 | High Similarity | NPC114364 |
0.9441 | High Similarity | NPC320223 |
0.9416 | High Similarity | NPC476572 |
0.9359 | High Similarity | NPC60186 |
0.9304 | High Similarity | NPC81247 |
0.9304 | High Similarity | NPC35627 |
0.9304 | High Similarity | NPC476573 |
0.9268 | High Similarity | NPC116284 |
0.9264 | High Similarity | NPC474507 |
0.9216 | High Similarity | NPC326316 |
0.9216 | High Similarity | NPC81733 |
0.9207 | High Similarity | NPC477561 |
0.9207 | High Similarity | NPC312918 |
0.9207 | High Similarity | NPC155442 |
0.9207 | High Similarity | NPC476574 |
0.9141 | High Similarity | NPC476577 |
0.9141 | High Similarity | NPC148709 |
0.9141 | High Similarity | NPC173416 |
0.9125 | High Similarity | NPC298979 |
0.9119 | High Similarity | NPC302527 |
0.9119 | High Similarity | NPC167546 |
0.9119 | High Similarity | NPC16805 |
0.9096 | High Similarity | NPC135772 |
0.9062 | High Similarity | NPC24264 |
0.9062 | High Similarity | NPC476432 |
0.9038 | High Similarity | NPC276588 |
0.9038 | High Similarity | NPC110416 |
0.9038 | High Similarity | NPC207757 |
0.9038 | High Similarity | NPC204828 |
0.9038 | High Similarity | NPC295691 |
0.9038 | High Similarity | NPC39701 |
0.9038 | High Similarity | NPC172765 |
0.9038 | High Similarity | NPC278799 |
0.9038 | High Similarity | NPC189266 |
0.9038 | High Similarity | NPC127674 |
0.9038 | High Similarity | NPC54379 |
0.9038 | High Similarity | NPC2413 |
0.9038 | High Similarity | NPC184026 |
0.9038 | High Similarity | NPC469817 |
0.9038 | High Similarity | NPC5238 |
0.9038 | High Similarity | NPC249797 |
0.9038 | High Similarity | NPC193949 |
0.9026 | High Similarity | NPC192768 |
0.9026 | High Similarity | NPC88249 |
0.9026 | High Similarity | NPC151895 |
0.9026 | High Similarity | NPC97221 |
0.9026 | High Similarity | NPC220858 |
0.902 | High Similarity | NPC428 |
0.902 | High Similarity | NPC246587 |
0.902 | High Similarity | NPC135538 |
0.902 | High Similarity | NPC24233 |
0.902 | High Similarity | NPC476571 |
0.902 | High Similarity | NPC147390 |
0.9006 | High Similarity | NPC247389 |
0.9006 | High Similarity | NPC210918 |
0.9 | High Similarity | NPC225774 |
0.9 | High Similarity | NPC24465 |
0.8994 | High Similarity | NPC82763 |
0.8981 | High Similarity | NPC186063 |
0.8961 | High Similarity | NPC477565 |
0.8961 | High Similarity | NPC103379 |
0.8954 | High Similarity | NPC321505 |
0.8954 | High Similarity | NPC191376 |
0.8954 | High Similarity | NPC179825 |
0.8944 | High Similarity | NPC13916 |
0.8944 | High Similarity | NPC264850 |
0.8944 | High Similarity | NPC219341 |
0.8935 | High Similarity | NPC476576 |
0.8935 | High Similarity | NPC186546 |
0.8922 | High Similarity | NPC248642 |
0.8916 | High Similarity | NPC126284 |
0.8889 | High Similarity | NPC478093 |
0.8889 | High Similarity | NPC204947 |
0.8876 | High Similarity | NPC320088 |
0.8869 | High Similarity | NPC156576 |
0.8861 | High Similarity | NPC203784 |
0.8861 | High Similarity | NPC170503 |
0.8861 | High Similarity | NPC126519 |
0.8848 | High Similarity | NPC477558 |
0.8841 | High Similarity | NPC149090 |
0.8841 | High Similarity | NPC19520 |
0.8837 | High Similarity | NPC473589 |
0.8837 | High Similarity | NPC478092 |
0.8837 | High Similarity | NPC30182 |
0.8837 | High Similarity | NPC478091 |
0.8831 | High Similarity | NPC476151 |
0.8824 | High Similarity | NPC185838 |
0.8812 | High Similarity | NPC160298 |
0.8812 | High Similarity | NPC232924 |
0.8812 | High Similarity | NPC266753 |
0.8812 | High Similarity | NPC477559 |
0.8812 | High Similarity | NPC306902 |
0.8802 | High Similarity | NPC32154 |
0.8797 | High Similarity | NPC244112 |
0.878 | High Similarity | NPC6152 |
0.8773 | High Similarity | NPC150879 |
0.8773 | High Similarity | NPC210140 |
0.8765 | High Similarity | NPC57036 |
0.872 | High Similarity | NPC83198 |
0.872 | High Similarity | NPC204908 |
0.8712 | High Similarity | NPC124657 |
0.8696 | High Similarity | NPC235143 |
0.8696 | High Similarity | NPC205167 |
0.8696 | High Similarity | NPC205255 |
0.8696 | High Similarity | NPC271388 |
0.8696 | High Similarity | NPC230956 |
0.8696 | High Similarity | NPC119649 |
0.8696 | High Similarity | NPC249274 |
0.8683 | High Similarity | NPC241704 |
0.8671 | High Similarity | NPC26601 |
0.8667 | High Similarity | NPC152212 |
0.8655 | High Similarity | NPC214116 |
0.865 | High Similarity | NPC276944 |
0.865 | High Similarity | NPC232514 |
0.865 | High Similarity | NPC238530 |
0.865 | High Similarity | NPC169743 |
0.865 | High Similarity | NPC134858 |
0.8647 | High Similarity | NPC33902 |
0.8647 | High Similarity | NPC276674 |
0.8642 | High Similarity | NPC80759 |
0.8642 | High Similarity | NPC79402 |
0.8634 | High Similarity | NPC221864 |
0.8634 | High Similarity | NPC111485 |
0.8631 | High Similarity | NPC118633 |
0.8631 | High Similarity | NPC148693 |
0.8631 | High Similarity | NPC294790 |
0.8623 | High Similarity | NPC329969 |
0.8616 | High Similarity | NPC2295 |
0.8616 | High Similarity | NPC477564 |
0.8614 | High Similarity | NPC231371 |
0.8608 | High Similarity | NPC277669 |
0.8608 | High Similarity | NPC76213 |
0.8605 | High Similarity | NPC275680 |
0.8605 | High Similarity | NPC22115 |
0.859 | High Similarity | NPC16107 |
0.859 | High Similarity | NPC210437 |
0.859 | High Similarity | NPC476144 |
0.859 | High Similarity | NPC106295 |
0.859 | High Similarity | NPC51957 |
0.8589 | High Similarity | NPC233650 |
0.858 | High Similarity | NPC220961 |
0.8571 | High Similarity | NPC128019 |
0.8571 | High Similarity | NPC476567 |
0.8571 | High Similarity | NPC136860 |
0.8563 | High Similarity | NPC78284 |
0.8563 | High Similarity | NPC152680 |
0.8563 | High Similarity | NPC190783 |
0.8563 | High Similarity | NPC232386 |
0.8562 | High Similarity | NPC213206 |
0.8562 | High Similarity | NPC188163 |
0.8562 | High Similarity | NPC470925 |
0.8562 | High Similarity | NPC474915 |
0.8562 | High Similarity | NPC328750 |
0.8535 | High Similarity | NPC7467 |
0.8535 | High Similarity | NPC130941 |
0.8529 | High Similarity | NPC286119 |
0.8521 | High Similarity | NPC190461 |
0.8506 | High Similarity | NPC475754 |
0.8497 | Intermediate Similarity | NPC314682 |
0.8494 | Intermediate Similarity | NPC241055 |
0.8488 | Intermediate Similarity | NPC16357 |
0.8488 | Intermediate Similarity | NPC302245 |
0.8488 | Intermediate Similarity | NPC95426 |
0.8485 | Intermediate Similarity | NPC240841 |
0.8485 | Intermediate Similarity | NPC42549 |
0.8485 | Intermediate Similarity | NPC250846 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC136508 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 |
---|---|---|---|
0.8889 | High Similarity | NPD2420 | Approved |
0.8889 | High Similarity | NPD2421 | Approved |
0.8606 | High Similarity | NPD27 | Approved |
0.8606 | High Similarity | NPD2489 | Approved |
0.8598 | High Similarity | NPD3051 | Approved |
0.859 | High Similarity | NPD4584 | Approved |
0.8562 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.8545 | High Similarity | NPD2970 | Approved |
0.8545 | High Similarity | NPD2969 | Approved |
0.848 | Intermediate Similarity | NPD8053 | Approved |
0.848 | Intermediate Similarity | NPD8054 | Approved |
0.8439 | Intermediate Similarity | NPD7906 | Approved |
0.8314 | Intermediate Similarity | NPD4577 | Approved |
0.8314 | Intermediate Similarity | NPD7312 | Approved |
0.8314 | Intermediate Similarity | NPD4578 | Approved |
0.8314 | Intermediate Similarity | NPD7311 | Approved |
0.8314 | Intermediate Similarity | NPD7313 | Approved |
0.8314 | Intermediate Similarity | NPD7310 | Approved |
0.8276 | Intermediate Similarity | NPD4663 | Approved |
0.8274 | Intermediate Similarity | NPD2898 | Approved |
0.8266 | Intermediate Similarity | NPD7309 | Approved |
0.8263 | Intermediate Similarity | NPD4010 | Discontinued |
0.8171 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8165 | Intermediate Similarity | NPD5241 | Discontinued |
0.8144 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.8113 | Intermediate Similarity | NPD3845 | Phase 1 |
0.8113 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.807 | Intermediate Similarity | NPD8252 | Approved |
0.807 | Intermediate Similarity | NPD8251 | Approved |
0.807 | Intermediate Similarity | NPD8099 | Discontinued |
0.8059 | Intermediate Similarity | NPD4481 | Phase 3 |
0.8034 | Intermediate Similarity | NPD2490 | Approved |
0.8034 | Intermediate Similarity | NPD2488 | Approved |
0.8024 | Intermediate Similarity | NPD7831 | Phase 2 |
0.8024 | Intermediate Similarity | NPD7833 | Phase 2 |
0.8024 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.8023 | Intermediate Similarity | NPD8156 | Discontinued |
0.8 | Intermediate Similarity | NPD7298 | Approved |
0.8 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7964 | Intermediate Similarity | NPD6788 | Approved |
0.7939 | Intermediate Similarity | NPD4773 | Phase 2 |
0.7939 | Intermediate Similarity | NPD4772 | Phase 2 |
0.7927 | Intermediate Similarity | NPD4017 | Approved |
0.7901 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7841 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7838 | Intermediate Similarity | NPD3450 | Approved |
0.7838 | Intermediate Similarity | NPD2494 | Approved |
0.7838 | Intermediate Similarity | NPD2493 | Approved |
0.7838 | Intermediate Similarity | NPD3452 | Approved |
0.7836 | Intermediate Similarity | NPD6071 | Discontinued |
0.7805 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7805 | Intermediate Similarity | NPD3639 | Approved |
0.7805 | Intermediate Similarity | NPD3641 | Approved |
0.7798 | Intermediate Similarity | NPD2560 | Approved |
0.7798 | Intermediate Similarity | NPD2563 | Approved |
0.7756 | Intermediate Similarity | NPD3110 | Approved |
0.7756 | Intermediate Similarity | NPD3109 | Approved |
0.7751 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.7713 | Intermediate Similarity | NPD4583 | Approved |
0.7713 | Intermediate Similarity | NPD4582 | Approved |
0.7697 | Intermediate Similarity | NPD2971 | Approved |
0.7697 | Intermediate Similarity | NPD2968 | Approved |
0.7697 | Intermediate Similarity | NPD6030 | Approved |
0.7697 | Intermediate Similarity | NPD6031 | Approved |
0.7673 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7673 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7663 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.766 | Intermediate Similarity | NPD4002 | Approved |
0.766 | Intermediate Similarity | NPD4004 | Approved |
0.7625 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.7622 | Intermediate Similarity | NPD2973 | Approved |
0.7622 | Intermediate Similarity | NPD2974 | Approved |
0.7622 | Intermediate Similarity | NPD2975 | Approved |
0.7602 | Intermediate Similarity | NPD4055 | Discovery |
0.7564 | Intermediate Similarity | NPD5155 | Approved |
0.7564 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7564 | Intermediate Similarity | NPD5156 | Approved |
0.753 | Intermediate Similarity | NPD6090 | Discontinued |
0.7516 | Intermediate Similarity | NPD5718 | Phase 2 |
0.75 | Intermediate Similarity | NPD3594 | Approved |
0.75 | Intermediate Similarity | NPD2605 | Approved |
0.75 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD7047 | Phase 3 |
0.75 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD2606 | Approved |
0.75 | Intermediate Similarity | NPD4580 | Approved |
0.75 | Intermediate Similarity | NPD3595 | Approved |
0.75 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD3060 | Approved |
0.7485 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7471 | Intermediate Similarity | NPD7802 | Discontinued |
0.7469 | Intermediate Similarity | NPD4726 | Approved |
0.7469 | Intermediate Similarity | NPD4725 | Approved |
0.7469 | Intermediate Similarity | NPD4721 | Approved |
0.7468 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7453 | Intermediate Similarity | NPD1753 | Discontinued |
0.745 | Intermediate Similarity | NPD6997 | Phase 2 |
0.7436 | Intermediate Similarity | NPD3637 | Approved |
0.7436 | Intermediate Similarity | NPD3636 | Approved |
0.7436 | Intermediate Similarity | NPD3635 | Approved |
0.7435 | Intermediate Similarity | NPD4040 | Phase 1 |
0.743 | Intermediate Similarity | NPD6297 | Approved |
0.7427 | Intermediate Similarity | NPD2978 | Approved |
0.7427 | Intermediate Similarity | NPD2977 | Approved |
0.7416 | Intermediate Similarity | NPD6042 | Phase 2 |
0.7416 | Intermediate Similarity | NPD42 | Phase 2 |
0.7396 | Intermediate Similarity | NPD4005 | Discontinued |
0.7394 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD6107 | Approved |
0.7365 | Intermediate Similarity | NPD1424 | Approved |
0.7362 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7358 | Intermediate Similarity | NPD4474 | Approved |
0.7358 | Intermediate Similarity | NPD4475 | Approved |
0.733 | Intermediate Similarity | NPD3448 | Approved |
0.733 | Intermediate Similarity | NPD2491 | Approved |
0.733 | Intermediate Similarity | NPD3057 | Approved |
0.7314 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7308 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7305 | Intermediate Similarity | NPD3124 | Discontinued |
0.7296 | Intermediate Similarity | NPD3145 | Approved |
0.7296 | Intermediate Similarity | NPD3144 | Approved |
0.7284 | Intermediate Similarity | NPD6896 | Approved |
0.7284 | Intermediate Similarity | NPD6895 | Approved |
0.7278 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7273 | Intermediate Similarity | NPD4237 | Approved |
0.7268 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7268 | Intermediate Similarity | NPD6851 | Approved |
0.7268 | Intermediate Similarity | NPD6853 | Approved |
0.7263 | Intermediate Similarity | NPD8095 | Phase 1 |
0.7262 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7257 | Intermediate Similarity | NPD5709 | Phase 3 |
0.7246 | Intermediate Similarity | NPD6667 | Approved |
0.7246 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7246 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD6666 | Approved |
0.724 | Intermediate Similarity | NPD2972 | Approved |
0.724 | Intermediate Similarity | NPD3533 | Approved |
0.7232 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7229 | Intermediate Similarity | NPD5754 | Discontinued |
0.7219 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7212 | Intermediate Similarity | NPD4257 | Approved |
0.7212 | Intermediate Similarity | NPD4256 | Phase 2 |
0.7209 | Intermediate Similarity | NPD6072 | Discontinued |
0.7202 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7193 | Intermediate Similarity | NPD6523 | Clinical (unspecified phase) |
0.7191 | Intermediate Similarity | NPD6688 | Approved |
0.7191 | Intermediate Similarity | NPD6687 | Approved |
0.7186 | Intermediate Similarity | NPD5160 | Discontinued |
0.7182 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7178 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.7176 | Intermediate Similarity | NPD4727 | Phase 1 |
0.7176 | Intermediate Similarity | NPD5976 | Discontinued |
0.7172 | Intermediate Similarity | NPD7827 | Phase 1 |
0.716 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7135 | Intermediate Similarity | NPD6747 | Phase 1 |
0.7135 | Intermediate Similarity | NPD5087 | Clinical (unspecified phase) |
0.7127 | Intermediate Similarity | NPD4873 | Discontinued |
0.7127 | Intermediate Similarity | NPD5312 | Approved |
0.7127 | Intermediate Similarity | NPD5313 | Approved |
0.7126 | Intermediate Similarity | NPD6748 | Discontinued |
0.7126 | Intermediate Similarity | NPD5772 | Approved |
0.7126 | Intermediate Similarity | NPD5773 | Approved |
0.7124 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.712 | Intermediate Similarity | NPD4420 | Approved |
0.7118 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7117 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.7108 | Intermediate Similarity | NPD7037 | Approved |
0.7102 | Intermediate Similarity | NPD5604 | Discontinued |
0.7101 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7101 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7099 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7089 | Intermediate Similarity | NPD3053 | Approved |
0.7089 | Intermediate Similarity | NPD3055 | Approved |
0.7086 | Intermediate Similarity | NPD5977 | Approved |
0.7086 | Intermediate Similarity | NPD5978 | Approved |
0.7083 | Intermediate Similarity | NPD3692 | Discontinued |
0.7081 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7078 | Intermediate Similarity | NPD4093 | Discontinued |
0.7076 | Intermediate Similarity | NPD1914 | Approved |
0.7076 | Intermediate Similarity | NPD2122 | Discontinued |
0.7074 | Intermediate Similarity | NPD6656 | Clinical (unspecified phase) |
0.707 | Intermediate Similarity | NPD1669 | Approved |
0.7066 | Intermediate Similarity | NPD4162 | Approved |
0.7065 | Intermediate Similarity | NPD7549 | Discontinued |
0.7062 | Intermediate Similarity | NPD7400 | Phase 3 |
0.7059 | Intermediate Similarity | NPD7907 | Approved |
0.7052 | Intermediate Similarity | NPD4675 | Approved |
0.7052 | Intermediate Similarity | NPD4678 | Approved |
0.7049 | Intermediate Similarity | NPD6996 | Clinical (unspecified phase) |
0.7047 | Intermediate Similarity | NPD6612 | Phase 2 |
0.7047 | Intermediate Similarity | NPD4107 | Approved |
0.7035 | Intermediate Similarity | NPD5676 | Approved |
0.7029 | Intermediate Similarity | NPD4585 | Approved |
0.7024 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7022 | Intermediate Similarity | NPD5677 | Discontinued |
0.7013 | Intermediate Similarity | NPD5303 | Approved |
0.7013 | Intermediate Similarity | NPD5304 | Approved |
0.7012 | Intermediate Similarity | NPD823 | 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.