Molecular Weight:   | 168.04 |
Volume:   | 162.983 |
LogP:   | 1.443 |
LogD:   | 1.927 |
LogS:   | -1.492 |
# Rotatable Bonds:   | 2 |
TPSA:   | 66.76 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 2 |
# Rings:   | 1 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.482 |
Synthetic Accessibility Score:   | 1.703 |
Fsp3:   | 0.125 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -4.639 |
MDCK Permeability:   | 1.526917185401544e-05 |
Pgp-inhibitor:   | 0.001 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.013 |
20% Bioavailability (F20%):   | 0.008 |
30% Bioavailability (F30%):   | 0.848 |
Blood-Brain-Barrier Penetration (BBB):   | 0.339 |
Plasma Protein Binding (PPB):   | 84.05852508544922% |
Volume Distribution (VD):   | 0.655 |
Pgp-substrate:   | 16.33272361755371% |
CYP1A2-inhibitor:   | 0.873 |
CYP1A2-substrate:   | 0.802 |
CYP2C19-inhibitor:   | 0.15 |
CYP2C19-substrate:   | 0.064 |
CYP2C9-inhibitor:   | 0.21 |
CYP2C9-substrate:   | 0.791 |
CYP2D6-inhibitor:   | 0.187 |
CYP2D6-substrate:   | 0.474 |
CYP3A4-inhibitor:   | 0.248 |
CYP3A4-substrate:   | 0.178 |
Clearance (CL):   | 17.058 |
Half-life (T1/2):   | 0.929 |
hERG Blockers:   | 0.017 |
Human Hepatotoxicity (H-HT):   | 0.037 |
Drug-inuced Liver Injury (DILI):   | 0.565 |
AMES Toxicity:   | 0.224 |
Rat Oral Acute Toxicity:   | 0.03 |
Maximum Recommended Daily Dose:   | 0.017 |
Skin Sensitization:   | 0.574 |
Carcinogencity:   | 0.058 |
Eye Corrosion:   | 0.126 |
Eye Irritation:   | 0.973 |
Respiratory Toxicity:   | 0.244 |
Natural Product ID:   | NPC158654 |
Common Name*:   | Methyl Protocatechuate |
IUPAC Name:   | methyl 3,4-dihydroxybenzoate |
Synonyms:   | 3,4-Dihydroxymethylbenzoate; Methyl 3,4-Dihydroxybenzoate; Methyl Protocatechuate |
Standard InCHIKey:   | CUFLZUDASVUNOE-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 |
SMILES:   | COC(=O)c1ccc(c(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL486027 |
PubChem CID:   |
287064 |
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 |
---|---|---|---|---|---|---|---|---|
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/hlca.19270100148] |
NPO41377 | Chaetomium sp. + Bacillus subtilis | Species | n.a. | n.a. | n.a. | n.a. | n.a. | DOI[10.1016/j.tet.2016.08.022] |
NPO41378 | Chaetomium sp. + bacteria | Species | n.a. | n.a. | n.a. | n.a. | n.a. | DOI[10.1016/j.tet.2016.08.022] |
NPO33309 | schleichera oleosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10650082] |
NPO18818 | Nauclea orientalis | Species | Rubiaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[11520214] |
NPO11248 | Tachigalia paniculata | n.a. | n.a. | n.a. | leaves | n.a. | n.a. |
PMID[12444671] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12542343] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | roots | n.a. | n.a. |
PMID[14664512] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | Petals | n.a. | n.a. |
PMID[15043425] |
NPO5577 | Methylobacterium rhodinum | Species | Methylobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15933032] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[16038540] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. |
PMID[1612412] |
NPO10872 | Aglaia ponapensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17055270] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18409045] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18566831] |
NPO11769 | Eupatorium adenophorum | Species | Asteraceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[18620454] |
NPO29034 | Suberea mollis | Species | Aplysinellidae | Eukaryota | n.a. | red sea | n.a. |
PMID[18656986] |
NPO25024 | Lycoris traubii | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19013823] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | roots | n.a. | n.a. |
PMID[19128156] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[19926279] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | exudate | n.a. | n.a. |
PMID[20028108] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20674349] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | root | n.a. |
PMID[2092947] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | berry | n.a. | n.a. |
PMID[21216145] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21428274] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21428274] |
NPO29034 | Suberea mollis | Species | Aplysinellidae | Eukaryota | n.a. | Red Sea | n.a. |
PMID[21542602] |
NPO29034 | Suberea mollis | Species | Aplysinellidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21542602] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22272932] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[24290061] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24338885] |
NPO11605 | Senna italica | Species | Fabaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[24684761] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24968750] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25152999] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | seed | n.a. |
PMID[25172742] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25320841] |
NPO26488 | Tagetes patula | Species | Asteraceae | Eukaryota | n.a. | flower | n.a. |
PMID[25539472] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[26169681] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | stems-leaves | n.a. | n.a. |
PMID[26420067] |
NPO18818 | Nauclea orientalis | Species | Rubiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[26749820] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[27914541] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | Flower Buds | n.a. | n.a. |
PMID[28345906] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32129622] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9677276] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | Silk Stigma Style | n.a. | n.a. | Database[FooDB] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18818 | Nauclea orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10872 | Aglaia ponapensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28862 | Crotalaria anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26970 | Lygodium flexuosum | Species | Lygodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15308 | Stigma croci | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26488 | Tagetes patula | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29602 | Daiswa yunnanensis | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11769 | Eupatorium adenophorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10872 | Aglaia ponapensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28862 | Crotalaria anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18818 | Nauclea orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3869 | Russula delica | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15308 | Stigma croci | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26488 | Tagetes patula | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26970 | Lygodium flexuosum | Species | Lygodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29449 | Boehmeria nivea | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26488 | Tagetes patula | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1136 | Ranunculus ternatus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29449 | Boehmeria nivea | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10510 | Aconitum naviculare | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12509 | Dipterocarpus dyeri | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28754 | Thelephora palmata | Species | Thelephoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28862 | Crotalaria anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29034 | Suberea mollis | Species | Aplysinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28666 | Strychnos staudtii | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14057 | Apollonias barbujana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14557 | Dictyopteris undulata | Species | Dictyotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28820 | Saccharum spontaneum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO205 | Lasianthus fordii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29188 | Guatteria melosma | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29379 | Felicia erigeroides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1136 | Ranunculus ternatus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29141 | Panax ginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8892 | Sordaria araneosa | Species | Sordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29449 | Boehmeria nivea | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10872 | Aglaia ponapensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21700 | Capsicum tetragonum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11605 | Senna italica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11248 | Tachigalia paniculata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13766 | Ceanothus velutinus | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29362 | Euonymus sachalinensis | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26970 | Lygodium flexuosum | Species | Lygodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28783 | Dictyoloma incanescens | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5191 | Penicillium cinerascens | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11998 | Ledebouria socialis | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29311 | Securinega melanthesoides | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29003 | Croton poilanei | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10173 | Billbergia buchholtzii | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO746 | Panax innovans | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29413 | Lupinus paniculatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25024 | Lycoris traubii | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18818 | Nauclea orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28984 | Dasymaschalon sootepense | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3869 | Russula delica | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11769 | Eupatorium adenophorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4671 | Persea mexicana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10550 | Artemisia hanseniana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29046 | Tsuga mertensiana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29199 | Lobophytum chevalieri | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26488 | Tagetes patula | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5577 | Methylobacterium rhodinum | Species | Methylobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26371 | Sorghum bicolor | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13467 | Anarsia lineatella | Species | Gelechiidae | 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 |
---|---|---|---|---|---|---|---|---|
NPT168 | Cell Line | P388 | Mus musculus | ED50 | = | 1.4 | ug ml-1 | PMID[549895] |
NPT4308 | Individual Protein | Polyphenol oxidase | Oryza sativa | ID50 | = | 0.28 | uM/ml | PMID[549900] |
NPT4308 | Individual Protein | Polyphenol oxidase | Oryza sativa | Inhibition | = | 75.4 | % | PMID[549900] |
NPT233 | Individual Protein | Carbonic anhydrase II | Homo sapiens | Ki | = | 580.0 | nM | PMID[549902] |
NPT616 | Cell Line | MDCK | Canis lupus familiaris | CC50 | > | 183070.0 | nM | PMID[549903] |
NPT35 | Others | n.a. | Activity | = | 0.855 | mM | PMID[549896] | |
NPT967 | Individual Protein | Xanthine dehydrogenase | Homo sapiens | IC50 | = | 29640.0 | nM | PMID[549896] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 100.0 | % | PMID[549897] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 10.0 | % | PMID[549897] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 20.0 | % | PMID[549897] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 60.0 | % | PMID[549897] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 50.0 | % | PMID[549897] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 70.0 | % | PMID[549897] |
NPT21912 | ORGANISM | Hylobius abietis | Hylobius abietis | AFI | = | -7.0 | % | PMID[549898] |
NPT331 | Organism | Ralstonia solanacearum | Ralstonia solanacearum | IZ | = | 37.0 | mm | PMID[549899] |
NPT331 | Organism | Ralstonia solanacearum | Ralstonia solanacearum | IZ | = | 11.0 | mm | PMID[549899] |
NPT22562 | SINGLE PROTEIN | Anthrax toxin receptor 2 | Homo sapiens | IC50 | > | 300000.0 | nM | PMID[549901] |
NPT954 | Individual Protein | Carbonic anhydrase XIV | Homo sapiens | Ki | = | 890.0 | nM | PMID[549902] |
NPT949 | Individual Protein | Carbonic anhydrase XII | Homo sapiens | Ki | = | 960.0 | nM | PMID[549902] |
NPT948 | Individual Protein | Carbonic anhydrase IX | Homo sapiens | Ki | = | 790.0 | nM | PMID[549902] |
NPT955 | Individual Protein | Carbonic anhydrase VII | Homo sapiens | Ki | = | 810.0 | nM | PMID[549902] |
NPT947 | Individual Protein | Carbonic anhydrase I | Homo sapiens | Ki | = | 710.0 | nM | PMID[549902] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | > | 10.02 | n.a. | PMID[549903] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 18270.0 | nM | PMID[549903] |
NPT2 | Others | Unspecified | IC50 | = | 78000.0 | nM | PMID[549904] | |
NPT21334 | CELL-LINE | MC3T3-E1 | Mus musculus | Activity | = | 110.0 | % | PMID[549904] |
NPT21334 | CELL-LINE | MC3T3-E1 | Mus musculus | Activity | = | 100.0 | % | PMID[549904] |
NPT25083 | SINGLE PROTEIN | Arginase-1 | Bos taurus | IC50 | = | 285000.0 | nM | PMID[549905] |
☑ 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 NPC158654 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 |
---|---|---|
0.9836 | High Similarity | NPC226855 |
0.9524 | High Similarity | NPC283823 |
0.9524 | High Similarity | NPC159418 |
0.952 | High Similarity | NPC264145 |
0.9516 | High Similarity | NPC94810 |
0.9444 | High Similarity | NPC111888 |
0.937 | High Similarity | NPC156124 |
0.937 | High Similarity | NPC239855 |
0.937 | High Similarity | NPC1321 |
0.937 | High Similarity | NPC304929 |
0.9286 | High Similarity | NPC285776 |
0.925 | High Similarity | NPC156654 |
0.9225 | High Similarity | NPC18646 |
0.9154 | High Similarity | NPC475111 |
0.9154 | High Similarity | NPC156892 |
0.9084 | High Similarity | NPC125417 |
0.9084 | High Similarity | NPC95679 |
0.9084 | High Similarity | NPC25305 |
0.9084 | High Similarity | NPC112068 |
0.9084 | High Similarity | NPC110899 |
0.9023 | High Similarity | NPC326065 |
0.9015 | High Similarity | NPC112135 |
0.9008 | High Similarity | NPC156307 |
0.9 | High Similarity | NPC131192 |
0.8968 | High Similarity | NPC154275 |
0.8898 | High Similarity | NPC281020 |
0.8872 | High Similarity | NPC239943 |
0.8855 | High Similarity | NPC155098 |
0.8852 | High Similarity | NPC94298 |
0.8852 | High Similarity | NPC27633 |
0.8833 | High Similarity | NPC81808 |
0.8824 | High Similarity | NPC469615 |
0.8806 | High Similarity | NPC75763 |
0.8806 | High Similarity | NPC105525 |
0.8806 | High Similarity | NPC12218 |
0.8806 | High Similarity | NPC225036 |
0.8806 | High Similarity | NPC471819 |
0.88 | High Similarity | NPC225710 |
0.8788 | High Similarity | NPC139519 |
0.877 | High Similarity | NPC150919 |
0.8769 | High Similarity | NPC318799 |
0.876 | High Similarity | NPC4665 |
0.8759 | High Similarity | NPC469683 |
0.8759 | High Similarity | NPC113397 |
0.875 | High Similarity | NPC16651 |
0.875 | High Similarity | NPC32163 |
0.8741 | High Similarity | NPC290664 |
0.8722 | High Similarity | NPC326847 |
0.8712 | High Similarity | NPC45404 |
0.8676 | High Similarity | NPC91546 |
0.8647 | High Similarity | NPC208760 |
0.8636 | High Similarity | NPC129889 |
0.8636 | High Similarity | NPC307006 |
0.8629 | High Similarity | NPC61779 |
0.8626 | High Similarity | NPC473777 |
0.8605 | High Similarity | NPC117237 |
0.8605 | High Similarity | NPC203719 |
0.8603 | High Similarity | NPC327187 |
0.8595 | High Similarity | NPC148969 |
0.8593 | High Similarity | NPC325625 |
0.8583 | High Similarity | NPC226250 |
0.8571 | High Similarity | NPC204582 |
0.8571 | High Similarity | NPC472969 |
0.8571 | High Similarity | NPC106406 |
0.8561 | High Similarity | NPC50763 |
0.8561 | High Similarity | NPC258856 |
0.8561 | High Similarity | NPC75295 |
0.8561 | High Similarity | NPC473867 |
0.8551 | High Similarity | NPC121573 |
0.8551 | High Similarity | NPC190587 |
0.8551 | High Similarity | NPC22176 |
0.8551 | High Similarity | NPC473090 |
0.8551 | High Similarity | NPC226738 |
0.8551 | High Similarity | NPC229036 |
0.8551 | High Similarity | NPC114242 |
0.8551 | High Similarity | NPC50221 |
0.855 | High Similarity | NPC299010 |
0.8538 | High Similarity | NPC473744 |
0.8529 | High Similarity | NPC295492 |
0.8529 | High Similarity | NPC205751 |
0.8529 | High Similarity | NPC474875 |
0.8529 | High Similarity | NPC274891 |
0.8529 | High Similarity | NPC476819 |
0.8529 | High Similarity | NPC26241 |
0.8529 | High Similarity | NPC303683 |
0.8529 | High Similarity | NPC476820 |
0.8527 | High Similarity | NPC475236 |
0.8516 | High Similarity | NPC85565 |
0.8511 | High Similarity | NPC107636 |
0.8511 | High Similarity | NPC98809 |
0.8511 | High Similarity | NPC476394 |
0.8507 | High Similarity | NPC274613 |
0.8504 | High Similarity | NPC67300 |
0.85 | High Similarity | NPC229264 |
0.8496 | Intermediate Similarity | NPC289572 |
0.8496 | Intermediate Similarity | NPC200422 |
0.8496 | Intermediate Similarity | NPC157478 |
0.8496 | Intermediate Similarity | NPC295406 |
0.8489 | Intermediate Similarity | NPC108455 |
0.8468 | Intermediate Similarity | NPC240664 |
0.8462 | Intermediate Similarity | NPC214620 |
0.8456 | Intermediate Similarity | NPC152942 |
0.8456 | Intermediate Similarity | NPC278068 |
0.8456 | Intermediate Similarity | NPC257173 |
0.8456 | Intermediate Similarity | NPC219428 |
0.8456 | Intermediate Similarity | NPC207516 |
0.8456 | Intermediate Similarity | NPC142703 |
0.8456 | Intermediate Similarity | NPC302857 |
0.8456 | Intermediate Similarity | NPC37250 |
0.8455 | Intermediate Similarity | NPC278102 |
0.8451 | Intermediate Similarity | NPC306343 |
0.8443 | Intermediate Similarity | NPC95381 |
0.8438 | Intermediate Similarity | NPC212541 |
0.8433 | Intermediate Similarity | NPC474895 |
0.8433 | Intermediate Similarity | NPC248150 |
0.8433 | Intermediate Similarity | NPC237330 |
0.8429 | Intermediate Similarity | NPC262282 |
0.8425 | Intermediate Similarity | NPC322332 |
0.8425 | Intermediate Similarity | NPC194416 |
0.8425 | Intermediate Similarity | NPC177291 |
0.8417 | Intermediate Similarity | NPC134975 |
0.8409 | Intermediate Similarity | NPC298268 |
0.8409 | Intermediate Similarity | NPC66905 |
0.8394 | Intermediate Similarity | NPC191280 |
0.8394 | Intermediate Similarity | NPC4796 |
0.8385 | Intermediate Similarity | NPC110211 |
0.8385 | Intermediate Similarity | NPC204579 |
0.8385 | Intermediate Similarity | NPC95309 |
0.838 | Intermediate Similarity | NPC42464 |
0.8374 | Intermediate Similarity | NPC328593 |
0.8374 | Intermediate Similarity | NPC261453 |
0.8374 | Intermediate Similarity | NPC33749 |
0.8372 | Intermediate Similarity | NPC145134 |
0.8372 | Intermediate Similarity | NPC288945 |
0.8372 | Intermediate Similarity | NPC184219 |
0.837 | Intermediate Similarity | NPC229638 |
0.837 | Intermediate Similarity | NPC254832 |
0.837 | Intermediate Similarity | NPC204257 |
0.837 | Intermediate Similarity | NPC267539 |
0.837 | Intermediate Similarity | NPC71108 |
0.837 | Intermediate Similarity | NPC176102 |
0.837 | Intermediate Similarity | NPC29317 |
0.8369 | Intermediate Similarity | NPC178097 |
0.8359 | Intermediate Similarity | NPC69403 |
0.8359 | Intermediate Similarity | NPC291189 |
0.8358 | Intermediate Similarity | NPC168799 |
0.8358 | Intermediate Similarity | NPC114116 |
0.8358 | Intermediate Similarity | NPC155209 |
0.8358 | Intermediate Similarity | NPC288743 |
0.8347 | Intermediate Similarity | NPC222084 |
0.8346 | Intermediate Similarity | NPC198388 |
0.8345 | Intermediate Similarity | NPC192831 |
0.8345 | Intermediate Similarity | NPC43158 |
0.8345 | Intermediate Similarity | NPC472016 |
0.8345 | Intermediate Similarity | NPC299154 |
0.8345 | Intermediate Similarity | NPC312256 |
0.8345 | Intermediate Similarity | NPC277315 |
0.8345 | Intermediate Similarity | NPC258469 |
0.8333 | Intermediate Similarity | NPC75695 |
0.8333 | Intermediate Similarity | NPC50823 |
0.8333 | Intermediate Similarity | NPC477279 |
0.8321 | Intermediate Similarity | NPC107672 |
0.831 | Intermediate Similarity | NPC120621 |
0.831 | Intermediate Similarity | NPC142528 |
0.831 | Intermediate Similarity | NPC248257 |
0.831 | Intermediate Similarity | NPC17042 |
0.831 | Intermediate Similarity | NPC43123 |
0.831 | Intermediate Similarity | NPC155910 |
0.8308 | Intermediate Similarity | NPC49938 |
0.8306 | Intermediate Similarity | NPC474967 |
0.8306 | Intermediate Similarity | NPC233669 |
0.8306 | Intermediate Similarity | NPC220540 |
0.8298 | Intermediate Similarity | NPC9370 |
0.8298 | Intermediate Similarity | NPC287495 |
0.8298 | Intermediate Similarity | NPC98356 |
0.8293 | Intermediate Similarity | NPC264558 |
0.8286 | Intermediate Similarity | NPC46161 |
0.8286 | Intermediate Similarity | NPC474692 |
0.8286 | Intermediate Similarity | NPC287722 |
0.8286 | Intermediate Similarity | NPC239608 |
0.8286 | Intermediate Similarity | NPC258307 |
0.8286 | Intermediate Similarity | NPC50954 |
0.8284 | Intermediate Similarity | NPC302844 |
0.8284 | Intermediate Similarity | NPC18074 |
0.8284 | Intermediate Similarity | NPC61 |
0.8284 | Intermediate Similarity | NPC5419 |
0.8284 | Intermediate Similarity | NPC25581 |
0.8281 | Intermediate Similarity | NPC147654 |
0.8281 | Intermediate Similarity | NPC472271 |
0.8273 | Intermediate Similarity | NPC477335 |
0.8273 | Intermediate Similarity | NPC471027 |
0.8273 | Intermediate Similarity | NPC297517 |
0.8273 | Intermediate Similarity | NPC477277 |
0.8273 | Intermediate Similarity | NPC477278 |
0.8273 | Intermediate Similarity | NPC110419 |
0.8273 | Intermediate Similarity | NPC13818 |
0.8273 | Intermediate Similarity | NPC206095 |
0.8273 | Intermediate Similarity | NPC35702 |
0.8273 | Intermediate Similarity | NPC224389 |
0.8268 | Intermediate Similarity | NPC260837 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC158654 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 |
---|---|---|---|
0.937 | High Similarity | NPD230 | Phase 1 |
0.8852 | High Similarity | NPD9545 | Approved |
0.88 | High Similarity | NPD9269 | Phase 2 |
0.8605 | High Similarity | NPD9494 | Approved |
0.848 | Intermediate Similarity | NPD9268 | Approved |
0.825 | Intermediate Similarity | NPD9265 | Clinical (unspecified phase) |
0.8214 | Intermediate Similarity | NPD6190 | Approved |
0.8015 | Intermediate Similarity | NPD943 | Approved |
0.7956 | Intermediate Similarity | NPD447 | Suspended |
0.7953 | Intermediate Similarity | NPD9493 | Approved |
0.7914 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7868 | Intermediate Similarity | NPD3764 | Approved |
0.7867 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7847 | Intermediate Similarity | NPD1511 | Approved |
0.7762 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7746 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.774 | Intermediate Similarity | NPD1512 | Approved |
0.7733 | Intermediate Similarity | NPD2801 | Approved |
0.7724 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7667 | Intermediate Similarity | NPD1934 | Approved |
0.7632 | Intermediate Similarity | NPD3882 | Suspended |
0.7616 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7616 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7606 | Intermediate Similarity | NPD2935 | Discontinued |
0.7584 | Intermediate Similarity | NPD3455 | Phase 2 |
0.7559 | Intermediate Similarity | NPD228 | Approved |
0.7552 | Intermediate Similarity | NPD7266 | Discontinued |
0.7537 | Intermediate Similarity | NPD1608 | Approved |
0.7517 | Intermediate Similarity | NPD8166 | Discontinued |
0.75 | Intermediate Similarity | NPD6232 | Discontinued |
0.75 | Intermediate Similarity | NPD1240 | Approved |
0.7483 | Intermediate Similarity | NPD6386 | Approved |
0.7483 | Intermediate Similarity | NPD6385 | Approved |
0.7453 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7451 | Intermediate Similarity | NPD3817 | Phase 2 |
0.745 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7448 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7445 | Intermediate Similarity | NPD258 | Approved |
0.7445 | Intermediate Similarity | NPD257 | Approved |
0.7429 | Intermediate Similarity | NPD259 | Phase 1 |
0.7413 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7407 | Intermediate Similarity | NPD9717 | Approved |
0.7394 | Intermediate Similarity | NPD1607 | Approved |
0.7376 | Intermediate Similarity | NPD825 | Approved |
0.7376 | Intermediate Similarity | NPD826 | Approved |
0.7358 | Intermediate Similarity | NPD7473 | Discontinued |
0.7351 | Intermediate Similarity | NPD824 | Approved |
0.7324 | Intermediate Similarity | NPD555 | Phase 2 |
0.7323 | Intermediate Similarity | NPD9266 | Approved |
0.7323 | Intermediate Similarity | NPD74 | Approved |
0.7315 | Intermediate Similarity | NPD2534 | Approved |
0.7315 | Intermediate Similarity | NPD2533 | Approved |
0.7315 | Intermediate Similarity | NPD2532 | Approved |
0.7313 | Intermediate Similarity | NPD17 | Approved |
0.7312 | Intermediate Similarity | NPD3818 | Discontinued |
0.7284 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.728 | Intermediate Similarity | NPD164 | Approved |
0.7279 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7266 | Intermediate Similarity | NPD9569 | Approved |
0.7248 | Intermediate Similarity | NPD6799 | Approved |
0.7246 | Intermediate Similarity | NPD1203 | Approved |
0.7244 | Intermediate Similarity | NPD9267 | Approved |
0.7244 | Intermediate Similarity | NPD9264 | Approved |
0.7244 | Intermediate Similarity | NPD9263 | Approved |
0.7241 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7241 | Intermediate Similarity | NPD9570 | Approved |
0.7234 | Intermediate Similarity | NPD411 | Approved |
0.7226 | Intermediate Similarity | NPD5353 | Approved |
0.7218 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7195 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7188 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7188 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7188 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7185 | Intermediate Similarity | NPD1778 | Approved |
0.7174 | Intermediate Similarity | NPD1283 | Approved |
0.7163 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7162 | Intermediate Similarity | NPD3750 | Approved |
0.716 | Intermediate Similarity | NPD5844 | Phase 1 |
0.716 | Intermediate Similarity | NPD7054 | Approved |
0.7153 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7152 | Intermediate Similarity | NPD9509 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7134 | Intermediate Similarity | NPD7075 | Discontinued |
0.7132 | Intermediate Similarity | NPD3021 | Approved |
0.7132 | Intermediate Similarity | NPD3022 | Approved |
0.7124 | Intermediate Similarity | NPD3226 | Approved |
0.7122 | Intermediate Similarity | NPD1470 | Approved |
0.7117 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7117 | Intermediate Similarity | NPD7472 | Approved |
0.7113 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7109 | Intermediate Similarity | NPD1358 | Approved |
0.7086 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7086 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD275 | Approved |
0.7083 | Intermediate Similarity | NPD274 | Approved |
0.708 | Intermediate Similarity | NPD1535 | Discovery |
0.7078 | Intermediate Similarity | NPD4380 | Phase 2 |
0.7077 | Intermediate Similarity | NPD9280 | Clinical (unspecified phase) |
0.7075 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7075 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7073 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7066 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD1653 | Approved |
0.7055 | Intermediate Similarity | NPD2799 | Discontinued |
0.7055 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7054 | Intermediate Similarity | NPD2182 | Approved |
0.7051 | Intermediate Similarity | NPD7819 | Suspended |
0.7051 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.7045 | Intermediate Similarity | NPD1241 | Discontinued |
0.7042 | Intermediate Similarity | NPD9536 | Phase 1 |
0.7042 | Intermediate Similarity | NPD9537 | Phase 1 |
0.7041 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.703 | Intermediate Similarity | NPD7251 | Discontinued |
0.7029 | Intermediate Similarity | NPD3972 | Approved |
0.7019 | Intermediate Similarity | NPD5242 | Approved |
0.7 | Intermediate Similarity | NPD9256 | Approved |
0.7 | Intermediate Similarity | NPD9258 | Approved |
0.7 | Intermediate Similarity | NPD1164 | Approved |
0.7 | Intermediate Similarity | NPD2354 | Approved |
0.6993 | Remote Similarity | NPD2313 | Discontinued |
0.6992 | Remote Similarity | NPD690 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD9281 | Approved |
0.6985 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD919 | Approved |
0.6981 | Remote Similarity | NPD6234 | Discontinued |
0.6974 | Remote Similarity | NPD3688 | Clinical (unspecified phase) |
0.6974 | Remote Similarity | NPD3146 | Approved |
0.6972 | Remote Similarity | NPD1529 | Clinical (unspecified phase) |
0.6968 | Remote Similarity | NPD6599 | Discontinued |
0.6966 | Remote Similarity | NPD1933 | Approved |
0.6966 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.696 | Remote Similarity | NPD1238 | Approved |
0.6959 | Remote Similarity | NPD2346 | Discontinued |
0.6959 | Remote Similarity | NPD2344 | Approved |
0.6957 | Remote Similarity | NPD422 | Phase 1 |
0.6957 | Remote Similarity | NPD1281 | Approved |
0.6957 | Remote Similarity | NPD1201 | Approved |
0.695 | Remote Similarity | NPD1019 | Discontinued |
0.6943 | Remote Similarity | NPD1006 | Clinical (unspecified phase) |
0.6934 | Remote Similarity | NPD4626 | Approved |
0.6929 | Remote Similarity | NPD9261 | Approved |
0.6923 | Remote Similarity | NPD7411 | Suspended |
0.6918 | Remote Similarity | NPD4381 | Clinical (unspecified phase) |
0.6903 | Remote Similarity | NPD7458 | Discontinued |
0.6901 | Remote Similarity | NPD1530 | Clinical (unspecified phase) |
0.6899 | Remote Similarity | NPD3134 | Approved |
0.6899 | Remote Similarity | NPD5402 | Approved |
0.6897 | Remote Similarity | NPD1613 | Approved |
0.6897 | Remote Similarity | NPD1612 | Clinical (unspecified phase) |
0.6892 | Remote Similarity | NPD5404 | Approved |
0.6892 | Remote Similarity | NPD5406 | Approved |
0.6892 | Remote Similarity | NPD5405 | Approved |
0.6892 | Remote Similarity | NPD5408 | Approved |
0.6886 | Remote Similarity | NPD7808 | Phase 3 |
0.6884 | Remote Similarity | NPD3496 | Discontinued |
0.6883 | Remote Similarity | NPD920 | Approved |
0.6879 | Remote Similarity | NPD37 | Approved |
0.6879 | Remote Similarity | NPD6801 | Discontinued |
0.6832 | Remote Similarity | NPD5494 | Approved |
0.6828 | Remote Similarity | NPD6233 | Phase 2 |
0.6826 | Remote Similarity | NPD7038 | Approved |
0.6826 | Remote Similarity | NPD7039 | Approved |
0.6824 | Remote Similarity | NPD4308 | Phase 3 |
0.6824 | Remote Similarity | NPD3748 | Approved |
0.6821 | Remote Similarity | NPD4110 | Phase 3 |
0.6821 | Remote Similarity | NPD7003 | Approved |
0.6821 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6821 | Remote Similarity | NPD4109 | Clinical (unspecified phase) |
0.6818 | Remote Similarity | NPD2181 | Clinical (unspecified phase) |
0.6815 | Remote Similarity | NPD256 | Approved |
0.6815 | Remote Similarity | NPD255 | Approved |
0.6813 | Remote Similarity | NPD3749 | Approved |
0.6812 | Remote Similarity | NPD9384 | Approved |
0.6812 | Remote Similarity | NPD9381 | Approved |
0.6809 | Remote Similarity | NPD3225 | Approved |
0.6809 | Remote Similarity | NPD1876 | Approved |
0.6797 | Remote Similarity | NPD4357 | Discontinued |
0.679 | Remote Similarity | NPD1247 | Approved |
0.679 | Remote Similarity | NPD2821 | Approved |
0.6788 | Remote Similarity | NPD1894 | Discontinued |
0.6779 | Remote Similarity | NPD2796 | Approved |
0.6776 | Remote Similarity | NPD2309 | Approved |
0.6763 | Remote Similarity | NPD3847 | Discontinued |
0.6759 | Remote Similarity | NPD6798 | Discontinued |
0.6755 | Remote Similarity | NPD1243 | Approved |
0.6755 | Remote Similarity | NPD2800 | Approved |
0.6753 | Remote Similarity | NPD642 | Clinical (unspecified phase) |
0.6753 | Remote Similarity | NPD7410 | Clinical (unspecified phase) |
0.6752 | Remote Similarity | NPD3684 | Discontinued |
0.675 | Remote Similarity | NPD7768 | Phase 2 |
0.675 | Remote Similarity | NPD4966 | Approved |
0.675 | Remote Similarity | NPD4967 | Phase 2 |
0.675 | Remote Similarity | NPD4965 | Approved |
0.6746 | Remote Similarity | NPD9495 | Approved |
0.6739 | Remote Similarity | NPD1357 | Approved |
0.6738 | Remote Similarity | NPD9622 | Approved |
0.6736 | Remote Similarity | NPD6832 | Phase 2 |
0.6735 | Remote Similarity | NPD6355 | Discontinued |
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.