Molecular Weight:   | 354.11 |
Volume:   | 357.82 |
LogP:   | 4.509 |
LogD:   | 2.61 |
LogS:   | -3.3 |
# Rotatable Bonds:   | 3 |
TPSA:   | 111.13 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 4 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.533 |
Synthetic Accessibility Score:   | 2.778 |
Fsp3:   | 0.15 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.941 |
MDCK Permeability:   | 1.1884938430739567e-05 |
Pgp-inhibitor:   | 0.012 |
Pgp-substrate:   | 0.046 |
Human Intestinal Absorption (HIA):   | 0.014 |
20% Bioavailability (F20%):   | 0.459 |
30% Bioavailability (F30%):   | 0.938 |
Blood-Brain-Barrier Penetration (BBB):   | 0.006 |
Plasma Protein Binding (PPB):   | 96.7745132446289% |
Volume Distribution (VD):   | 0.604 |
Pgp-substrate:   | 4.578432083129883% |
CYP1A2-inhibitor:   | 0.931 |
CYP1A2-substrate:   | 0.133 |
CYP2C19-inhibitor:   | 0.724 |
CYP2C19-substrate:   | 0.05 |
CYP2C9-inhibitor:   | 0.784 |
CYP2C9-substrate:   | 0.777 |
CYP2D6-inhibitor:   | 0.691 |
CYP2D6-substrate:   | 0.191 |
CYP3A4-inhibitor:   | 0.277 |
CYP3A4-substrate:   | 0.075 |
Clearance (CL):   | 7.644 |
Half-life (T1/2):   | 0.842 |
hERG Blockers:   | 0.007 |
Human Hepatotoxicity (H-HT):   | 0.648 |
Drug-inuced Liver Injury (DILI):   | 0.982 |
AMES Toxicity:   | 0.76 |
Rat Oral Acute Toxicity:   | 0.313 |
Maximum Recommended Daily Dose:   | 0.036 |
Skin Sensitization:   | 0.827 |
Carcinogencity:   | 0.142 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.874 |
Respiratory Toxicity:   | 0.11 |
Natural Product ID:   | NPC9117 |
Common Name*:   | 3,5,7-Trihydroxy-2-(4-Hydroxyphenyl)-8-(3-Methylbut-2-Enyl)Chromen-4-One |
IUPAC Name:   | 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | NADCVNHITZNGJU-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 |
SMILES:   | CC(=CCc1c(cc(c2c(=O)c(c(c3ccc(cc3)O)oc12)O)O)O)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL192159 |
PubChem CID:   |
5318624 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10654410] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[10843587] |
NPO20142 | Embelia schimperi | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11054840] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12081149] |
NPO18668 | Asimina parviflora | Species | Annonaceae | Eukaryota | twigs | n.a. | n.a. |
PMID[1453182] |
NPO19667 | Hypericum styphelioides | Species | Hypericaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[15165152] |
NPO19667 | Hypericum styphelioides | Species | Hypericaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15165152] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[15568770] |
NPO18286 | Lycogala epidendrum | Species | Enteridiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15911254] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16392664] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | roots | Hualien Hsien, Taiwan | 2003-JUL |
PMID[16933887] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16933887] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[17951038] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18175961] |
NPO20879 | Clerodendrum bungei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18348535] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | root | n.a. |
PMID[18975262] |
NPO3152 | Morella rubra | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19407970] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19435339] |
NPO3152 | Morella rubra | Species | Myricaceae | Eukaryota | n.a. | bark | n.a. |
PMID[21553897] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | root | n.a. |
PMID[22051934] |
NPO31062 | Pharbitis nil | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[23815260] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24066589] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24295087] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24333010] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24345512] |
NPO20598 | Lythrum salicaria | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24459770] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | root | n.a. | n.a. |
PMID[24959987] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | aerial parts | herbal garden of Chungbuk National University, Cheongju, Korea | 2012-Oct |
PMID[24963714] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | Rhizomes | Nanning, Guangxi Province, China | 2012-Dec |
PMID[26132528] |
NPO10903 | Sinopodophyllum hexandrum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26359402] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27575476] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30298740] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | Roots; Rhizomes | n.a. | n.a. |
PMID[30698432] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[8699184] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[9868163] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | aerial part | n.a. | Database[Article] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | Database[Article] |
NPO18286 | Lycogala epidendrum | Species | Enteridiidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17334 | Onopordum acanthium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21375 | Euphorbia nematocypha | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12056 | Chondrodendron tomentosum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21170 | Embelia parviflora | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20598 | Lythrum salicaria | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31062 | Pharbitis nil | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12056 | Chondrodendron tomentosum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21375 | Euphorbia nematocypha | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20489 | Epilobium hirsutum | Species | Onagraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20680 | Erythrina melanacantha | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18668 | Asimina parviflora | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20879 | Clerodendrum bungei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3152 | Morella rubra | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21170 | Embelia parviflora | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18286 | Lycogala epidendrum | Species | Enteridiidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20598 | Lythrum salicaria | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17334 | Onopordum acanthium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20142 | Embelia schimperi | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17334 | Onopordum acanthium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20680 | Erythrina melanacantha | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21170 | Embelia parviflora | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20598 | Lythrum salicaria | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21375 | Euphorbia nematocypha | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31062 | Pharbitis nil | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31106 | Epimedium wushanese | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18286 | Lycogala epidendrum | Species | Enteridiidae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10903 | Sinopodophyllum hexandrum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20421 | Aplophyllum alberti-regelii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20680 | Erythrina melanacantha | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19403 | Epimedium grandiflorum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21038 | Lemaireocereus longispinus | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21375 | Euphorbia nematocypha | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18176 | Ephedra sinica | Species | Ephedraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4051 | Tricholoma columbetta | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28202 | Helichrysum tenuifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1689 | Epimedium pubescens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19667 | Hypericum styphelioides | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19231 | Sophora flavescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18143 | Dendronephthya griffini | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12056 | Chondrodendron tomentosum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12313 | Haplophyllum obtusifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19995 | Baccharis neglecta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7715 | Sophora tonkinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17258 | Rhinella marina | Species | Bufonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21562 | Diospyros assimilis | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13449 | Syzygium polycephaloides | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11523 | Erysimum leptophyllum | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21243 | Siphonaria capensis | Species | Siphonariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18286 | Lycogala epidendrum | Species | Enteridiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14241 | Planchonia grandis | Species | Asterolecaniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28072 | Theonella conica | Species | Theonellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13384 | Epimedium sempervirens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21108 | Eria anomala | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18866 | Pteridium esculentum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18473 | Plathymenia reticulata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16141 | Piper regnellii | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9968 | Shigella dysenteriae | Species | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21631 | Faramea salicifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4957 | Epimedium brevicornu | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20624 | Simarouba glauca | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21495 | Abelia chinensis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18668 | Asimina parviflora | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21170 | Embelia parviflora | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23024 | Epimedium koreanum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17560 | Pancratium sickenbergeri | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9141 | Epimedium wushanense | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17334 | Onopordum acanthium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27367 | Latrunculia magnifica | Species | Latrunculiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22961 | Cordia leucocephala | Species | Cordiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19810 | Myxococcus stipitatus | Species | Myxococcaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19511 | Dolabella californica | Species | Aplysiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22937 | Vernonia fagifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20084 | Atraphaxis spinosa | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5903 | Conus mus | Species | Conidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20598 | Lythrum salicaria | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16569 | Gymnocalycium schickendantzii | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20843 | Monsonia senegalensis | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3152 | Morella rubra | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10969 | Epimedium sagittatum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20489 | Epilobium hirsutum | Species | Onagraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10903 | Sinopodophyllum hexandrum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19912 | Vellozia nanuzae | Species | Velloziaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20879 | Clerodendrum bungei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17849 | Centaurea maculosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19036 | Esenbeckia leiocarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20142 | Embelia schimperi | Species | Primulaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT139 | Cell Line | HT-29 | Homo sapiens | Activity | = | 78.8 | n.a. | PMID[541391] |
NPT139 | Cell Line | HT-29 | Homo sapiens | Activity | = | 71.1 | n.a. | PMID[541391] |
NPT139 | Cell Line | HT-29 | Homo sapiens | Caspase induction | = | 2.7 | n.a. | PMID[541391] |
☑ 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 NPC9117 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 | NPC293053 |
1.0 | High Similarity | NPC24821 |
1.0 | High Similarity | NPC190637 |
1.0 | High Similarity | NPC212932 |
0.9928 | High Similarity | NPC216538 |
0.9928 | High Similarity | NPC326500 |
0.9928 | High Similarity | NPC273538 |
0.9927 | High Similarity | NPC200694 |
0.9927 | High Similarity | NPC473042 |
0.9856 | High Similarity | NPC306488 |
0.9856 | High Similarity | NPC124729 |
0.9856 | High Similarity | NPC178343 |
0.9856 | High Similarity | NPC5820 |
0.9786 | High Similarity | NPC14001 |
0.9786 | High Similarity | NPC166757 |
0.9716 | High Similarity | NPC296869 |
0.9716 | High Similarity | NPC244407 |
0.9714 | High Similarity | NPC220418 |
0.9712 | High Similarity | NPC158874 |
0.9708 | High Similarity | NPC96565 |
0.9708 | High Similarity | NPC301217 |
0.9708 | High Similarity | NPC216978 |
0.9708 | High Similarity | NPC303633 |
0.9708 | High Similarity | NPC55018 |
0.9708 | High Similarity | NPC220062 |
0.9648 | High Similarity | NPC269420 |
0.9648 | High Similarity | NPC470461 |
0.9638 | High Similarity | NPC270883 |
0.9638 | High Similarity | NPC241100 |
0.9638 | High Similarity | NPC172986 |
0.9638 | High Similarity | NPC261227 |
0.9638 | High Similarity | NPC159275 |
0.9635 | High Similarity | NPC201395 |
0.958 | High Similarity | NPC61258 |
0.9577 | High Similarity | NPC470460 |
0.9574 | High Similarity | NPC470458 |
0.9571 | High Similarity | NPC219915 |
0.9571 | High Similarity | NPC11700 |
0.9568 | High Similarity | NPC118840 |
0.9568 | High Similarity | NPC110969 |
0.9568 | High Similarity | NPC64908 |
0.9568 | High Similarity | NPC282300 |
0.9568 | High Similarity | NPC147688 |
0.9568 | High Similarity | NPC262094 |
0.9568 | High Similarity | NPC90582 |
0.9568 | High Similarity | NPC205006 |
0.9568 | High Similarity | NPC156590 |
0.9565 | High Similarity | NPC241838 |
0.9565 | High Similarity | NPC143799 |
0.9565 | High Similarity | NPC18260 |
0.9565 | High Similarity | NPC78913 |
0.9565 | High Similarity | NPC217186 |
0.9565 | High Similarity | NPC53181 |
0.9565 | High Similarity | NPC152042 |
0.9504 | High Similarity | NPC234629 |
0.9504 | High Similarity | NPC224714 |
0.9504 | High Similarity | NPC311741 |
0.95 | High Similarity | NPC11561 |
0.95 | High Similarity | NPC226636 |
0.95 | High Similarity | NPC214236 |
0.95 | High Similarity | NPC299080 |
0.95 | High Similarity | NPC62840 |
0.95 | High Similarity | NPC78803 |
0.95 | High Similarity | NPC217083 |
0.95 | High Similarity | NPC293852 |
0.95 | High Similarity | NPC59739 |
0.95 | High Similarity | NPC144499 |
0.9496 | High Similarity | NPC475680 |
0.9496 | High Similarity | NPC184536 |
0.9496 | High Similarity | NPC146679 |
0.9496 | High Similarity | NPC305355 |
0.9496 | High Similarity | NPC281207 |
0.9496 | High Similarity | NPC235239 |
0.9496 | High Similarity | NPC230285 |
0.9496 | High Similarity | NPC269652 |
0.9496 | High Similarity | NPC150522 |
0.9496 | High Similarity | NPC59951 |
0.9496 | High Similarity | NPC103342 |
0.9496 | High Similarity | NPC69769 |
0.9496 | High Similarity | NPC103904 |
0.9493 | High Similarity | NPC276905 |
0.9489 | High Similarity | NPC187432 |
0.9489 | High Similarity | NPC13408 |
0.9489 | High Similarity | NPC281917 |
0.9489 | High Similarity | NPC256042 |
0.9489 | High Similarity | NPC116775 |
0.9489 | High Similarity | NPC216361 |
0.9448 | High Similarity | NPC157784 |
0.9448 | High Similarity | NPC37684 |
0.9448 | High Similarity | NPC45934 |
0.9448 | High Similarity | NPC63187 |
0.9448 | High Similarity | NPC142527 |
0.9441 | High Similarity | NPC168085 |
0.9437 | High Similarity | NPC472629 |
0.9437 | High Similarity | NPC154217 |
0.9433 | High Similarity | NPC166138 |
0.9433 | High Similarity | NPC38219 |
0.9433 | High Similarity | NPC106985 |
0.9433 | High Similarity | NPC18585 |
0.9429 | High Similarity | NPC469404 |
0.9429 | High Similarity | NPC136840 |
0.9429 | High Similarity | NPC103362 |
0.9429 | High Similarity | NPC14871 |
0.942 | High Similarity | NPC299379 |
0.942 | High Similarity | NPC228661 |
0.9384 | High Similarity | NPC193200 |
0.9384 | High Similarity | NPC236756 |
0.9384 | High Similarity | NPC311579 |
0.9379 | High Similarity | NPC278476 |
0.9379 | High Similarity | NPC304295 |
0.9379 | High Similarity | NPC262038 |
0.9379 | High Similarity | NPC59162 |
0.9379 | High Similarity | NPC205046 |
0.9379 | High Similarity | NPC262039 |
0.9379 | High Similarity | NPC319910 |
0.9379 | High Similarity | NPC254412 |
0.9375 | High Similarity | NPC317492 |
0.9375 | High Similarity | NPC5173 |
0.9371 | High Similarity | NPC237635 |
0.9371 | High Similarity | NPC79469 |
0.9371 | High Similarity | NPC473077 |
0.9371 | High Similarity | NPC104406 |
0.9371 | High Similarity | NPC24673 |
0.9371 | High Similarity | NPC296998 |
0.9371 | High Similarity | NPC201731 |
0.9371 | High Similarity | NPC97716 |
0.9371 | High Similarity | NPC308200 |
0.9366 | High Similarity | NPC470890 |
0.9366 | High Similarity | NPC319752 |
0.9366 | High Similarity | NPC196137 |
0.9366 | High Similarity | NPC1886 |
0.9366 | High Similarity | NPC271288 |
0.9366 | High Similarity | NPC87486 |
0.9366 | High Similarity | NPC124780 |
0.9362 | High Similarity | NPC161506 |
0.9362 | High Similarity | NPC324436 |
0.9362 | High Similarity | NPC66515 |
0.9362 | High Similarity | NPC328164 |
0.9362 | High Similarity | NPC36181 |
0.9362 | High Similarity | NPC194432 |
0.9362 | High Similarity | NPC306829 |
0.9362 | High Similarity | NPC148757 |
0.9362 | High Similarity | NPC125855 |
0.9362 | High Similarity | NPC296917 |
0.9362 | High Similarity | NPC324134 |
0.9362 | High Similarity | NPC32739 |
0.9362 | High Similarity | NPC166934 |
0.9362 | High Similarity | NPC182852 |
0.9362 | High Similarity | NPC220998 |
0.9362 | High Similarity | NPC228504 |
0.9362 | High Similarity | NPC204469 |
0.9362 | High Similarity | NPC37496 |
0.9362 | High Similarity | NPC64915 |
0.9362 | High Similarity | NPC167624 |
0.9362 | High Similarity | NPC107572 |
0.9362 | High Similarity | NPC227579 |
0.9362 | High Similarity | NPC10937 |
0.9362 | High Similarity | NPC40833 |
0.9362 | High Similarity | NPC265040 |
0.9362 | High Similarity | NPC76338 |
0.9362 | High Similarity | NPC223500 |
0.9362 | High Similarity | NPC1089 |
0.9362 | High Similarity | NPC78 |
0.9362 | High Similarity | NPC166482 |
0.9362 | High Similarity | NPC177354 |
0.9362 | High Similarity | NPC76372 |
0.9357 | High Similarity | NPC215311 |
0.9357 | High Similarity | NPC172250 |
0.9357 | High Similarity | NPC144118 |
0.9357 | High Similarity | NPC259166 |
0.9357 | High Similarity | NPC219917 |
0.9357 | High Similarity | NPC326109 |
0.9357 | High Similarity | NPC80962 |
0.9357 | High Similarity | NPC213659 |
0.9357 | High Similarity | NPC48624 |
0.9357 | High Similarity | NPC204985 |
0.9353 | High Similarity | NPC470669 |
0.9353 | High Similarity | NPC131130 |
0.9353 | High Similarity | NPC470668 |
0.9348 | High Similarity | NPC194281 |
0.9348 | High Similarity | NPC29353 |
0.9348 | High Similarity | NPC47815 |
0.9348 | High Similarity | NPC174999 |
0.9348 | High Similarity | NPC473887 |
0.9348 | High Similarity | NPC124784 |
0.9348 | High Similarity | NPC127447 |
0.9348 | High Similarity | NPC231772 |
0.9348 | High Similarity | NPC234133 |
0.9343 | High Similarity | NPC248872 |
0.932 | High Similarity | NPC217706 |
0.932 | High Similarity | NPC476169 |
0.932 | High Similarity | NPC304745 |
0.932 | High Similarity | NPC207809 |
0.932 | High Similarity | NPC304207 |
0.932 | High Similarity | NPC111341 |
0.932 | High Similarity | NPC275575 |
0.932 | High Similarity | NPC259710 |
0.932 | High Similarity | NPC48579 |
0.932 | High Similarity | NPC133392 |
0.9315 | High Similarity | NPC35567 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC9117 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 |
---|---|---|---|
0.9928 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.9231 | High Similarity | NPD7410 | Clinical (unspecified phase) |
0.9034 | High Similarity | NPD1512 | Approved |
0.9007 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.9007 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.9 | High Similarity | NPD1510 | Phase 2 |
0.8993 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8944 | High Similarity | NPD1549 | Phase 2 |
0.894 | High Similarity | NPD7075 | Discontinued |
0.8936 | High Similarity | NPD2796 | Approved |
0.8919 | High Similarity | NPD4380 | Phase 2 |
0.8897 | High Similarity | NPD1511 | Approved |
0.8867 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8849 | High Similarity | NPD1240 | Approved |
0.8808 | High Similarity | NPD8443 | Clinical (unspecified phase) |
0.88 | High Similarity | NPD6801 | Discontinued |
0.8742 | High Similarity | NPD2801 | Approved |
0.8733 | High Similarity | NPD7411 | Suspended |
0.8723 | High Similarity | NPD1607 | Approved |
0.8675 | High Similarity | NPD1934 | Approved |
0.8671 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.8639 | High Similarity | NPD6799 | Approved |
0.8621 | High Similarity | NPD2800 | Approved |
0.8618 | High Similarity | NPD7819 | Suspended |
0.8571 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD3750 | Approved |
0.8562 | High Similarity | NPD3817 | Phase 2 |
0.8506 | High Similarity | NPD3882 | Suspended |
0.8481 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8481 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8481 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8421 | Intermediate Similarity | NPD6599 | Discontinued |
0.8408 | Intermediate Similarity | NPD6959 | Discontinued |
0.8387 | Intermediate Similarity | NPD7768 | Phase 2 |
0.8367 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.8367 | Intermediate Similarity | NPD1243 | Approved |
0.8365 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.831 | Intermediate Similarity | NPD2313 | Discontinued |
0.8299 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8288 | Intermediate Similarity | NPD2935 | Discontinued |
0.8224 | Intermediate Similarity | NPD920 | Approved |
0.8224 | Intermediate Similarity | NPD5403 | Approved |
0.8221 | Intermediate Similarity | NPD6797 | Phase 2 |
0.8219 | Intermediate Similarity | NPD2799 | Discontinued |
0.8219 | Intermediate Similarity | NPD3748 | Approved |
0.8217 | Intermediate Similarity | NPD3749 | Approved |
0.8207 | Intermediate Similarity | NPD6651 | Approved |
0.8182 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.8171 | Intermediate Similarity | NPD7251 | Discontinued |
0.8163 | Intermediate Similarity | NPD1551 | Phase 2 |
0.8148 | Intermediate Similarity | NPD3818 | Discontinued |
0.8125 | Intermediate Similarity | NPD6232 | Discontinued |
0.8121 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.8121 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8113 | Intermediate Similarity | NPD5494 | Approved |
0.8108 | Intermediate Similarity | NPD2344 | Approved |
0.8098 | Intermediate Similarity | NPD7054 | Approved |
0.8092 | Intermediate Similarity | NPD2534 | Approved |
0.8092 | Intermediate Similarity | NPD5401 | Approved |
0.8092 | Intermediate Similarity | NPD2533 | Approved |
0.8092 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.8092 | Intermediate Similarity | NPD2532 | Approved |
0.8089 | Intermediate Similarity | NPD5402 | Approved |
0.8086 | Intermediate Similarity | NPD7473 | Discontinued |
0.8079 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.8049 | Intermediate Similarity | NPD7074 | Phase 3 |
0.8049 | Intermediate Similarity | NPD7472 | Approved |
0.8012 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD3226 | Approved |
0.8 | Intermediate Similarity | NPD5953 | Discontinued |
0.7988 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7973 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7958 | Intermediate Similarity | NPD1203 | Approved |
0.7952 | Intermediate Similarity | NPD6559 | Discontinued |
0.795 | Intermediate Similarity | NPD1247 | Approved |
0.7947 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7937 | Intermediate Similarity | NPD919 | Approved |
0.7931 | Intermediate Similarity | NPD3268 | Approved |
0.7931 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7925 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7919 | Intermediate Similarity | NPD6099 | Approved |
0.7919 | Intermediate Similarity | NPD6100 | Approved |
0.7908 | Intermediate Similarity | NPD7390 | Discontinued |
0.7902 | Intermediate Similarity | NPD2798 | Approved |
0.7895 | Intermediate Similarity | NPD2309 | Approved |
0.7867 | Intermediate Similarity | NPD2346 | Discontinued |
0.7832 | Intermediate Similarity | NPD2797 | Approved |
0.7823 | Intermediate Similarity | NPD943 | Approved |
0.7801 | Intermediate Similarity | NPD422 | Phase 1 |
0.7793 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7771 | Intermediate Similarity | NPD5844 | Phase 1 |
0.777 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7759 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7759 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7746 | Intermediate Similarity | NPD9717 | Approved |
0.7744 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7733 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7733 | Intermediate Similarity | NPD7033 | Discontinued |
0.7712 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7712 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7679 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7671 | Intermediate Similarity | NPD6832 | Phase 2 |
0.767 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7639 | Intermediate Similarity | NPD3225 | Approved |
0.7619 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7614 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7614 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7586 | Intermediate Similarity | NPD3266 | Approved |
0.7586 | Intermediate Similarity | NPD3267 | Approved |
0.7578 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7562 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7551 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7533 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7533 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD2654 | Approved |
0.7531 | Intermediate Similarity | NPD4288 | Approved |
0.7516 | Intermediate Similarity | NPD1471 | Phase 3 |
0.75 | Intermediate Similarity | NPD1608 | Approved |
0.75 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.747 | Intermediate Similarity | NPD5710 | Approved |
0.747 | Intermediate Similarity | NPD5711 | Approved |
0.7467 | Intermediate Similarity | NPD4307 | Phase 2 |
0.745 | Intermediate Similarity | NPD1296 | Phase 2 |
0.745 | Intermediate Similarity | NPD6798 | Discontinued |
0.7443 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7431 | Intermediate Similarity | NPD1201 | Approved |
0.7421 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7417 | Intermediate Similarity | NPD447 | Suspended |
0.7417 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7412 | Intermediate Similarity | NPD1729 | Discontinued |
0.7381 | Intermediate Similarity | NPD2403 | Approved |
0.7379 | Intermediate Similarity | NPD3972 | Approved |
0.7365 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7358 | Intermediate Similarity | NPD5049 | Phase 3 |
0.7351 | Intermediate Similarity | NPD1613 | Approved |
0.7351 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7347 | Intermediate Similarity | NPD1164 | Approved |
0.7347 | Intermediate Similarity | NPD1470 | Approved |
0.7338 | Intermediate Similarity | NPD5405 | Approved |
0.7338 | Intermediate Similarity | NPD5406 | Approved |
0.7338 | Intermediate Similarity | NPD5408 | Approved |
0.7338 | Intermediate Similarity | NPD5404 | Approved |
0.7333 | Intermediate Similarity | NPD411 | Approved |
0.7333 | Intermediate Similarity | NPD3764 | Approved |
0.7329 | Intermediate Similarity | NPD4749 | Approved |
0.7329 | Intermediate Similarity | NPD7458 | Discontinued |
0.7325 | Intermediate Similarity | NPD2354 | Approved |
0.7317 | Intermediate Similarity | NPD2296 | Approved |
0.7303 | Intermediate Similarity | NPD230 | Phase 1 |
0.7303 | Intermediate Similarity | NPD6355 | Discontinued |
0.7303 | Intermediate Similarity | NPD1933 | Approved |
0.7297 | Intermediate Similarity | NPD7584 | Approved |
0.7296 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7294 | Intermediate Similarity | NPD3751 | Discontinued |
0.7292 | Intermediate Similarity | NPD17 | Approved |
0.729 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7285 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7284 | Intermediate Similarity | NPD6585 | Discontinued |
0.7278 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD9545 | Approved |
0.7262 | Intermediate Similarity | NPD3787 | Discontinued |
0.7261 | Intermediate Similarity | NPD7003 | Approved |
0.726 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7254 | Intermediate Similarity | NPD9493 | Approved |
0.7253 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7239 | Intermediate Similarity | NPD5890 | Approved |
0.7239 | Intermediate Similarity | NPD5889 | Approved |
0.7237 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7233 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7232 | Intermediate Similarity | NPD4287 | Approved |
0.7222 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7216 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7195 | Intermediate Similarity | NPD6844 | Discontinued |
0.7192 | Intermediate Similarity | NPD1535 | Discovery |
0.7181 | Intermediate Similarity | NPD1019 | Discontinued |
0.7179 | Intermediate Similarity | NPD2353 | Approved |
0.7179 | Intermediate Similarity | NPD2355 | Clinical (unspecified phase) |
0.7163 | Intermediate Similarity | NPD1241 | Discontinued |
0.7158 | Intermediate Similarity | NPD6778 | Approved |
0.7158 | Intermediate Similarity | NPD6781 | Approved |
0.7158 | Intermediate Similarity | NPD6782 | Approved |
0.7158 | Intermediate Similarity | NPD6776 | Approved |
0.7158 | Intermediate Similarity | NPD6780 | Approved |
0.7158 | Intermediate Similarity | NPD6779 | Approved |
0.7158 | Intermediate Similarity | NPD6777 | Approved |
0.7152 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7143 | Intermediate Similarity | NPD8312 | Approved |
0.7143 | Intermediate Similarity | NPD8313 | Approved |
0.7134 | Intermediate Similarity | NPD2424 | Discontinued |
0.7133 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7126 | Intermediate Similarity | NPD6104 | Discontinued |
0.7115 | Intermediate Similarity | NPD4477 | Approved |
0.7115 | Intermediate Similarity | NPD4476 | Approved |
0.7107 | Intermediate Similarity | NPD3887 | Approved |
0.7105 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7103 | Intermediate Similarity | NPD4196 | Clinical (unspecified phase) |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.