Molecular Weight:   | 332.05 |
Volume:   | 308.853 |
LogP:   | 2.044 |
LogD:   | 1.411 |
LogS:   | -3.652 |
# Rotatable Bonds:   | 2 |
TPSA:   | 140.59 |
# H-Bond Aceptor:   | 8 |
# H-Bond Donor:   | 5 |
# Rings:   | 3 |
# Heavy Atoms:   | 8 |
QED Drug-Likeness Score:   | 0.449 |
Synthetic Accessibility Score:   | 2.67 |
Fsp3:   | 0.062 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 3 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -5.239 |
MDCK Permeability:   | 9.05292654351797e-06 |
Pgp-inhibitor:   | 0.154 |
Pgp-substrate:   | 0.005 |
Human Intestinal Absorption (HIA):   | 0.043 |
20% Bioavailability (F20%):   | 0.037 |
30% Bioavailability (F30%):   | 0.915 |
Blood-Brain-Barrier Penetration (BBB):   | 0.002 |
Plasma Protein Binding (PPB):   | 94.83980560302734% |
Volume Distribution (VD):   | 0.583 |
Pgp-substrate:   | 12.627245903015137% |
CYP1A2-inhibitor:   | 0.903 |
CYP1A2-substrate:   | 0.512 |
CYP2C19-inhibitor:   | 0.034 |
CYP2C19-substrate:   | 0.046 |
CYP2C9-inhibitor:   | 0.618 |
CYP2C9-substrate:   | 0.437 |
CYP2D6-inhibitor:   | 0.163 |
CYP2D6-substrate:   | 0.181 |
CYP3A4-inhibitor:   | 0.193 |
CYP3A4-substrate:   | 0.047 |
Clearance (CL):   | 6.381 |
Half-life (T1/2):   | 0.923 |
hERG Blockers:   | 0.137 |
Human Hepatotoxicity (H-HT):   | 0.053 |
Drug-inuced Liver Injury (DILI):   | 0.982 |
AMES Toxicity:   | 0.649 |
Rat Oral Acute Toxicity:   | 0.056 |
Maximum Recommended Daily Dose:   | 0.104 |
Skin Sensitization:   | 0.91 |
Carcinogencity:   | 0.043 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.927 |
Respiratory Toxicity:   | 0.069 |
Natural Product ID:   | NPC98661 |
Common Name*:   | Patuletin |
IUPAC Name:   | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one |
Synonyms:   | 6-Methoxyquercetin; Patuletin |
Standard InCHIKey:   | JMIFIYIEXODVTO-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3 |
SMILES:   | COc1c(cc2c(c(=O)c(c(c3ccc(c(c3)O)O)o2)O)c1O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL465155 |
PubChem CID:   |
5281678 |
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 |
---|---|---|---|---|---|---|---|---|
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/BF02675902] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11816-015-0350-y] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(01)00320-X] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1055/s-2008-1074888] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1248/cpb.30.4088] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10353265] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[10553679] |
NPO40994 | Inula britannica | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[10650074] |
NPO22175 | Perovskia abrotanoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11720520] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11738417] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[12055308] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15070765] |
NPO28035 | Streptomyces fumanus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15730262] |
NPO22460 | Vernonia pachyclada | Species | Asteraceae | Eukaryota | n.a. | Madagascar rainforest | n.a. |
PMID[16180816] |
NPO28391 | Euonymus nanoides | Species | Celastraceae | Eukaryota | n.a. | seed | n.a. |
PMID[16462067] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17520525] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | roots | Gabon | 1987 |
PMID[18327911] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18327911] |
NPO1905 | Fagraea fragrans | Species | Gentianaceae | Eukaryota | bark and leaves | Koh Kong Province, Cambodia | 2005-DEC |
PMID[19053508] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[19276083] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19388660] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20448045] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20509707] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20550123] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20843794] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21462031] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21524573] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22194604] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22530813] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22966846] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23964677] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[24516143] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25028392] |
NPO12737.1 | Torreya fargesii var. yunnanensis | Varieties | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25495612] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26466957] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26774486] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26938998] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26996316] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27242221] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27807341] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28362501] |
NPO15473 | Ocotea heterochroma | Species | Lauraceae | Eukaryota | leaves | n.a. | n.a. |
PMID[30188730] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5583807] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6387056] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[8917504] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[97292] |
NPO17949 | Gentiana thunbergii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5648 | Fritillaria ussuriensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30520 | Patrinia scabiosaefolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO17949 | Gentiana thunbergii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21413 | Armillaria tabescens | Species | Physalacriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12737.1 | Torreya fargesii var. yunnanensis | Varieties | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12450 | Cneorum pulverulentum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20930 | Patrinia scabiosifolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20969 | Pseudognaphalium affine | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5648 | Fritillaria ussuriensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29082 | Persicaria hydropiper | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5648 | Fritillaria ussuriensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30520 | Patrinia scabiosaefolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20930 | Patrinia scabiosifolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1278 | Eriocaulon sieboldianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5648 | Fritillaria ussuriensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28035 | Streptomyces fumanus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28391 | Euonymus nanoides | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17640 | Omphalotus nidiformis | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28161 | Stephania sutchuenensis | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3212 | Bipolaris sorokiniana | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28374 | Pleogyne cunninghami | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17875 | Erythroxylum microphyllum | Species | Erythroxylaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15971 | Teclea boiviniana | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28691 | Streptomyces odorifer | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28633 | Bystropogon origanifolius | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28670 | Mortierella elongata | Species | Mortierellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28073 | Crateva nurvala | Species | Capparaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29082 | Persicaria hydropiper | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27867 | Turbo argyrostoma | Species | Turbinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2709 | Flindersia dissosperma | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3796 | Pseudomonas viridiflava | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28200 | Unonopsis glaucopetala | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17407 | Bauhinia splendens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15819 | Hunteria zeylanica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25704 | Tetraneuris acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28614 | Zieria smithii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17032 | Knautia silvatica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16738 | Leptogorgia gilchristi | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28656 | Lactobacillus casei | Species | Lactobacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26459 | Lissoclinum fragile | Species | Didemnidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28481 | Cerbera dilatata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28303 | Pleogyne cunninghamii | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6331 | Jacobaea subalpina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16669 | Diospyros verrucosa | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28596 | Streptomyces lavendofoliae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17792 | Penicillium lapidosum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12450 | Cneorum pulverulentum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28269 | Rubus rosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28704 | Agaricus hortensis | Species | Agaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21346 | Eriocaulon buergerianum | Species | Eriocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5020 | Jasonia montana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28131 | Polygala amara | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21413 | Armillaria tabescens | Species | Physalacriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27990 | Schizonepeta multifida | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9150 | Polypodiodes formosana | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4713 | Eucalyptus cordata | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2839 | Dovyalis abyssinica | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20395 | Athanasia crithmifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12737.1 | Torreya fargesii var. yunnanensis | Varieties | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22460 | Vernonia pachyclada | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22175 | Perovskia abrotanoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17105 | Phaenocoma prolifera | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28053 | Quercus serrata | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5648 | Fritillaria ussuriensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1905 | Fagraea fragrans | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27943 | Cardamine pinnata | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14133 | Eupatorium perfoliatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17949 | Gentiana thunbergii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16515 | Siphonoglossa mexicana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20969 | Pseudognaphalium affine | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO53 | Nephelium mutabile | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29115 | Rhinella arenarum | Species | Bufonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29353 | Benzoin praecox | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28509 | Achillea clypeolata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27959 | Codonocarpus australis | Species | Gyrostemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15473 | Ocotea heterochroma | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9781 | Hyphear tanakae | n.a. | n.a. | n.a. | 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 |
---|---|---|---|---|---|---|---|---|
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | = | 10.1 | ug.mL-1 | PMID[528696] |
NPT1 | Others | Radical scavenging activity | IC50 | = | 9.0 | ug.mL-1 | PMID[528696] | |
NPT1 | Others | Radical scavenging activity | EC50 | = | 10.6 | ug | PMID[528698] | |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 60.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 100.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 40.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 0.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 10.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 20.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 50.0 | % | PMID[528699] |
NPT22576 | ORGANISM | Heterodera zeae | Heterodera zeae | mortality | = | 70.0 | % | PMID[528699] |
☑ 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 NPC98661 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 | NPC247017 |
0.9933 | High Similarity | NPC189179 |
0.9933 | High Similarity | NPC227192 |
0.9933 | High Similarity | NPC163524 |
0.9933 | High Similarity | NPC176665 |
0.9933 | High Similarity | NPC93376 |
0.9933 | High Similarity | NPC224137 |
0.9933 | High Similarity | NPC287979 |
0.9933 | High Similarity | NPC305663 |
0.9933 | High Similarity | NPC75215 |
0.9932 | High Similarity | NPC44079 |
0.9932 | High Similarity | NPC26227 |
0.9932 | High Similarity | NPC201451 |
0.9867 | High Similarity | NPC152166 |
0.9867 | High Similarity | NPC261004 |
0.9867 | High Similarity | NPC115798 |
0.9867 | High Similarity | NPC22472 |
0.9867 | High Similarity | NPC288669 |
0.9867 | High Similarity | NPC4481 |
0.9867 | High Similarity | NPC18772 |
0.9867 | High Similarity | NPC130894 |
0.9867 | High Similarity | NPC300943 |
0.9867 | High Similarity | NPC9609 |
0.9867 | High Similarity | NPC191459 |
0.9867 | High Similarity | NPC176300 |
0.9867 | High Similarity | NPC253634 |
0.9867 | High Similarity | NPC143828 |
0.9867 | High Similarity | NPC7846 |
0.9867 | High Similarity | NPC25495 |
0.9867 | High Similarity | NPC204854 |
0.9867 | High Similarity | NPC19687 |
0.9867 | High Similarity | NPC105242 |
0.9867 | High Similarity | NPC18607 |
0.9866 | High Similarity | NPC43243 |
0.9866 | High Similarity | NPC474520 |
0.9866 | High Similarity | NPC266960 |
0.9866 | High Similarity | NPC49824 |
0.9866 | High Similarity | NPC245546 |
0.98 | High Similarity | NPC110070 |
0.98 | High Similarity | NPC78302 |
0.98 | High Similarity | NPC472438 |
0.98 | High Similarity | NPC7973 |
0.98 | High Similarity | NPC29841 |
0.98 | High Similarity | NPC203891 |
0.98 | High Similarity | NPC235215 |
0.98 | High Similarity | NPC101830 |
0.9799 | High Similarity | NPC138360 |
0.9799 | High Similarity | NPC280339 |
0.9799 | High Similarity | NPC128863 |
0.9799 | High Similarity | NPC214138 |
0.9799 | High Similarity | NPC92659 |
0.9799 | High Similarity | NPC183597 |
0.9799 | High Similarity | NPC227325 |
0.9799 | High Similarity | NPC167815 |
0.9799 | High Similarity | NPC201136 |
0.9799 | High Similarity | NPC196439 |
0.9799 | High Similarity | NPC50715 |
0.9799 | High Similarity | NPC4455 |
0.9799 | High Similarity | NPC146165 |
0.9799 | High Similarity | NPC163780 |
0.9799 | High Similarity | NPC2476 |
0.9797 | High Similarity | NPC275836 |
0.9797 | High Similarity | NPC275722 |
0.9797 | High Similarity | NPC131624 |
0.9797 | High Similarity | NPC241498 |
0.9797 | High Similarity | NPC198826 |
0.9797 | High Similarity | NPC301123 |
0.9797 | High Similarity | NPC162313 |
0.9797 | High Similarity | NPC212678 |
0.9797 | High Similarity | NPC83508 |
0.9797 | High Similarity | NPC120163 |
0.9797 | High Similarity | NPC25270 |
0.9797 | High Similarity | NPC142540 |
0.9797 | High Similarity | NPC57030 |
0.9797 | High Similarity | NPC256283 |
0.9797 | High Similarity | NPC239128 |
0.9797 | High Similarity | NPC222830 |
0.9797 | High Similarity | NPC187498 |
0.9797 | High Similarity | NPC71334 |
0.9797 | High Similarity | NPC156222 |
0.9797 | High Similarity | NPC293183 |
0.9797 | High Similarity | NPC27208 |
0.9797 | High Similarity | NPC188203 |
0.9797 | High Similarity | NPC301323 |
0.9797 | High Similarity | NPC100887 |
0.9735 | High Similarity | NPC193842 |
0.9733 | High Similarity | NPC268161 |
0.9733 | High Similarity | NPC292107 |
0.9733 | High Similarity | NPC55619 |
0.9733 | High Similarity | NPC200388 |
0.9733 | High Similarity | NPC100916 |
0.9733 | High Similarity | NPC178854 |
0.9732 | High Similarity | NPC276409 |
0.9732 | High Similarity | NPC86485 |
0.9732 | High Similarity | NPC250822 |
0.9732 | High Similarity | NPC69394 |
0.9732 | High Similarity | NPC75279 |
0.9732 | High Similarity | NPC183878 |
0.9732 | High Similarity | NPC160951 |
0.9732 | High Similarity | NPC22519 |
0.9732 | High Similarity | NPC274327 |
0.9732 | High Similarity | NPC231018 |
0.9732 | High Similarity | NPC145379 |
0.9732 | High Similarity | NPC176775 |
0.9732 | High Similarity | NPC255350 |
0.9732 | High Similarity | NPC47781 |
0.973 | High Similarity | NPC252933 |
0.973 | High Similarity | NPC133953 |
0.973 | High Similarity | NPC125062 |
0.973 | High Similarity | NPC200740 |
0.973 | High Similarity | NPC54394 |
0.973 | High Similarity | NPC225731 |
0.973 | High Similarity | NPC50403 |
0.973 | High Similarity | NPC28274 |
0.9667 | High Similarity | NPC256612 |
0.9667 | High Similarity | NPC208197 |
0.9667 | High Similarity | NPC32557 |
0.9667 | High Similarity | NPC20830 |
0.9667 | High Similarity | NPC213622 |
0.9667 | High Similarity | NPC189960 |
0.9664 | High Similarity | NPC82325 |
0.9664 | High Similarity | NPC279989 |
0.9664 | High Similarity | NPC123886 |
0.9664 | High Similarity | NPC134677 |
0.9664 | High Similarity | NPC55205 |
0.9662 | High Similarity | NPC184136 |
0.9662 | High Similarity | NPC77858 |
0.9662 | High Similarity | NPC306821 |
0.9603 | High Similarity | NPC265511 |
0.96 | High Similarity | NPC236223 |
0.96 | High Similarity | NPC78326 |
0.96 | High Similarity | NPC246204 |
0.96 | High Similarity | NPC162351 |
0.96 | High Similarity | NPC58382 |
0.96 | High Similarity | NPC270620 |
0.96 | High Similarity | NPC179126 |
0.9597 | High Similarity | NPC226973 |
0.9597 | High Similarity | NPC208043 |
0.9595 | High Similarity | NPC137062 |
0.9595 | High Similarity | NPC270465 |
0.9595 | High Similarity | NPC159103 |
0.9595 | High Similarity | NPC296197 |
0.9595 | High Similarity | NPC87125 |
0.9595 | High Similarity | NPC195351 |
0.9595 | High Similarity | NPC17286 |
0.9595 | High Similarity | NPC287101 |
0.9595 | High Similarity | NPC259713 |
0.9595 | High Similarity | NPC223579 |
0.9595 | High Similarity | NPC216318 |
0.9595 | High Similarity | NPC183950 |
0.9595 | High Similarity | NPC52005 |
0.9542 | High Similarity | NPC263449 |
0.9542 | High Similarity | NPC246478 |
0.9539 | High Similarity | NPC174908 |
0.9539 | High Similarity | NPC470402 |
0.9536 | High Similarity | NPC2928 |
0.9533 | High Similarity | NPC180234 |
0.9533 | High Similarity | NPC39732 |
0.9533 | High Similarity | NPC120537 |
0.9533 | High Similarity | NPC199100 |
0.9533 | High Similarity | NPC60972 |
0.953 | High Similarity | NPC219330 |
0.953 | High Similarity | NPC149127 |
0.953 | High Similarity | NPC286342 |
0.953 | High Similarity | NPC45873 |
0.953 | High Similarity | NPC50728 |
0.953 | High Similarity | NPC188871 |
0.953 | High Similarity | NPC166753 |
0.9527 | High Similarity | NPC120464 |
0.9484 | High Similarity | NPC470459 |
0.9481 | High Similarity | NPC308992 |
0.9477 | High Similarity | NPC152904 |
0.9477 | High Similarity | NPC195832 |
0.9474 | High Similarity | NPC235165 |
0.9474 | High Similarity | NPC472916 |
0.9474 | High Similarity | NPC255106 |
0.947 | High Similarity | NPC88645 |
0.947 | High Similarity | NPC292214 |
0.947 | High Similarity | NPC206238 |
0.947 | High Similarity | NPC167091 |
0.947 | High Similarity | NPC271779 |
0.9467 | High Similarity | NPC236769 |
0.9467 | High Similarity | NPC117579 |
0.9467 | High Similarity | NPC260895 |
0.9467 | High Similarity | NPC308451 |
0.9467 | High Similarity | NPC76376 |
0.9463 | High Similarity | NPC328119 |
0.9463 | High Similarity | NPC48479 |
0.9463 | High Similarity | NPC177298 |
0.9459 | High Similarity | NPC275772 |
0.9459 | High Similarity | NPC61871 |
0.9459 | High Similarity | NPC239312 |
0.9459 | High Similarity | NPC55557 |
0.9459 | High Similarity | NPC12200 |
0.9459 | High Similarity | NPC108406 |
0.9459 | High Similarity | NPC30647 |
0.9459 | High Similarity | NPC130230 |
0.9427 | High Similarity | NPC76482 |
0.9427 | High Similarity | NPC295082 |
0.9423 | High Similarity | NPC470457 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC98661 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 |
---|---|---|---|
0.9732 | High Similarity | NPD2801 | Approved |
0.9392 | High Similarity | NPD1512 | Approved |
0.9276 | High Similarity | NPD1934 | Approved |
0.9257 | High Similarity | NPD1511 | Approved |
0.9221 | High Similarity | NPD3882 | Suspended |
0.9156 | High Similarity | NPD3817 | Phase 2 |
0.9057 | High Similarity | NPD6166 | Phase 2 |
0.9057 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9057 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9018 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8968 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8827 | High Similarity | NPD3818 | Discontinued |
0.8816 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.878 | High Similarity | NPD6797 | Phase 2 |
0.8773 | High Similarity | NPD7054 | Approved |
0.8727 | High Similarity | NPD7251 | Discontinued |
0.872 | High Similarity | NPD7472 | Approved |
0.8675 | High Similarity | NPD7808 | Phase 3 |
0.8606 | High Similarity | NPD7074 | Phase 3 |
0.8553 | High Similarity | NPD5402 | Approved |
0.85 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8457 | Intermediate Similarity | NPD5494 | Approved |
0.8447 | Intermediate Similarity | NPD7075 | Discontinued |
0.8418 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8405 | Intermediate Similarity | NPD1247 | Approved |
0.8387 | Intermediate Similarity | NPD6799 | Approved |
0.8355 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8355 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8354 | Intermediate Similarity | NPD6232 | Discontinued |
0.8344 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8333 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8313 | Intermediate Similarity | NPD7473 | Discontinued |
0.8313 | Intermediate Similarity | NPD6801 | Discontinued |
0.8301 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8261 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8261 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8225 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8217 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8214 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.82 | Intermediate Similarity | NPD943 | Approved |
0.82 | Intermediate Similarity | NPD1240 | Approved |
0.8193 | Intermediate Similarity | NPD3926 | Phase 2 |
0.817 | Intermediate Similarity | NPD2796 | Approved |
0.8113 | Intermediate Similarity | NPD5403 | Approved |
0.8101 | Intermediate Similarity | NPD5401 | Approved |
0.8092 | Intermediate Similarity | NPD1607 | Approved |
0.8075 | Intermediate Similarity | NPD6599 | Discontinued |
0.8065 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8061 | Intermediate Similarity | NPD919 | Approved |
0.8037 | Intermediate Similarity | NPD7819 | Suspended |
0.8 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7988 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7987 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7933 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7914 | Intermediate Similarity | NPD7411 | Suspended |
0.7908 | Intermediate Similarity | NPD230 | Phase 1 |
0.7908 | Intermediate Similarity | NPD447 | Suspended |
0.7867 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7857 | Intermediate Similarity | NPD6959 | Discontinued |
0.7848 | Intermediate Similarity | NPD3750 | Approved |
0.7843 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7843 | Intermediate Similarity | NPD1613 | Approved |
0.7821 | Intermediate Similarity | NPD2935 | Discontinued |
0.7799 | Intermediate Similarity | NPD6190 | Approved |
0.7785 | Intermediate Similarity | NPD2800 | Approved |
0.7778 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7759 | Intermediate Similarity | NPD6559 | Discontinued |
0.7733 | Intermediate Similarity | NPD3751 | Discontinued |
0.773 | Intermediate Similarity | NPD1653 | Approved |
0.7707 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7679 | Intermediate Similarity | NPD3749 | Approved |
0.7661 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7654 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7632 | Intermediate Similarity | NPD9494 | Approved |
0.7625 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7602 | Intermediate Similarity | NPD3787 | Discontinued |
0.7597 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7584 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7576 | Intermediate Similarity | NPD3226 | Approved |
0.7569 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7564 | Intermediate Similarity | NPD1933 | Approved |
0.7561 | Intermediate Similarity | NPD920 | Approved |
0.7547 | Intermediate Similarity | NPD2344 | Approved |
0.7546 | Intermediate Similarity | NPD2534 | Approved |
0.7546 | Intermediate Similarity | NPD2532 | Approved |
0.7546 | Intermediate Similarity | NPD2533 | Approved |
0.7544 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7532 | Intermediate Similarity | NPD3748 | Approved |
0.7529 | Intermediate Similarity | NPD6234 | Discontinued |
0.7515 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7485 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD2313 | Discontinued |
0.7483 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7473 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD1243 | Approved |
0.7439 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7407 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7405 | Intermediate Similarity | NPD6651 | Approved |
0.7401 | Intermediate Similarity | NPD5953 | Discontinued |
0.7386 | Intermediate Similarity | NPD1203 | Approved |
0.7375 | Intermediate Similarity | NPD6100 | Approved |
0.7375 | Intermediate Similarity | NPD6099 | Approved |
0.7362 | Intermediate Similarity | NPD2309 | Approved |
0.736 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7348 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7337 | Intermediate Similarity | NPD37 | Approved |
0.7329 | Intermediate Similarity | NPD2346 | Discontinued |
0.7325 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7318 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7317 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7315 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7312 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD2799 | Discontinued |
0.731 | Intermediate Similarity | NPD4967 | Phase 2 |
0.731 | Intermediate Similarity | NPD4966 | Approved |
0.731 | Intermediate Similarity | NPD4965 | Approved |
0.7303 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7288 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7287 | Intermediate Similarity | NPD6779 | Approved |
0.7287 | Intermediate Similarity | NPD6777 | Approved |
0.7287 | Intermediate Similarity | NPD6780 | Approved |
0.7287 | Intermediate Similarity | NPD6778 | Approved |
0.7287 | Intermediate Similarity | NPD6776 | Approved |
0.7287 | Intermediate Similarity | NPD6781 | Approved |
0.7287 | Intermediate Similarity | NPD6782 | Approved |
0.7273 | Intermediate Similarity | NPD7390 | Discontinued |
0.7244 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7237 | Intermediate Similarity | NPD422 | Phase 1 |
0.7235 | Intermediate Similarity | NPD6844 | Discontinued |
0.7233 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7232 | Intermediate Similarity | NPD7228 | Approved |
0.7216 | Intermediate Similarity | NPD2403 | Approved |
0.719 | Intermediate Similarity | NPD9717 | Approved |
0.7179 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7173 | Intermediate Similarity | NPD7435 | Discontinued |
0.7159 | Intermediate Similarity | NPD5242 | Approved |
0.7158 | Intermediate Similarity | NPD8150 | Discontinued |
0.7152 | Intermediate Similarity | NPD3268 | Approved |
0.7152 | Intermediate Similarity | NPD6798 | Discontinued |
0.7134 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7126 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7124 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7124 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7119 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7115 | Intermediate Similarity | NPD2798 | Approved |
0.7099 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7099 | Intermediate Similarity | NPD7033 | Discontinued |
0.7097 | Intermediate Similarity | NPD3225 | Approved |
0.7091 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7088 | Intermediate Similarity | NPD8312 | Approved |
0.7088 | Intermediate Similarity | NPD8313 | Approved |
0.7083 | Intermediate Similarity | NPD7697 | Approved |
0.7083 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7083 | Intermediate Similarity | NPD7698 | Approved |
0.7078 | Intermediate Similarity | NPD1608 | Approved |
0.7076 | Intermediate Similarity | NPD6386 | Approved |
0.7076 | Intermediate Similarity | NPD6385 | Approved |
0.7066 | Intermediate Similarity | NPD4357 | Discontinued |
0.7052 | Intermediate Similarity | NPD5353 | Approved |
0.7051 | Intermediate Similarity | NPD2797 | Approved |
0.7048 | Intermediate Similarity | NPD2354 | Approved |
0.7047 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7047 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7044 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7044 | Intermediate Similarity | NPD411 | Approved |
0.7039 | Intermediate Similarity | NPD9268 | Approved |
0.7032 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7032 | Intermediate Similarity | NPD2982 | Phase 2 |
0.703 | Intermediate Similarity | NPD2654 | Approved |
0.7026 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7021 | Intermediate Similarity | NPD6534 | Approved |
0.7021 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7021 | Intermediate Similarity | NPD6535 | Approved |
0.7021 | Intermediate Similarity | NPD4360 | Phase 2 |
0.702 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7019 | Intermediate Similarity | NPD6355 | Discontinued |
0.7012 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7006 | Intermediate Similarity | NPD5711 | Approved |
0.7006 | Intermediate Similarity | NPD5710 | Approved |
0.6982 | Remote Similarity | NPD1940 | Clinical (unspecified phase) |
0.6974 | Remote Similarity | NPD7584 | Approved |
0.6968 | Remote Similarity | NPD1481 | Phase 2 |
0.6968 | Remote Similarity | NPD2981 | Phase 2 |
0.6962 | Remote Similarity | NPD2861 | Phase 2 |
0.6959 | Remote Similarity | NPD228 | Approved |
0.6957 | Remote Similarity | NPD4060 | Phase 1 |
0.6954 | Remote Similarity | NPD4288 | Approved |
0.6954 | Remote Similarity | NPD7874 | Approved |
0.6954 | Remote Similarity | NPD7875 | Clinical (unspecified phase) |
0.6944 | Remote Similarity | NPD2163 | Approved |
0.6943 | Remote Similarity | NPD3267 | Approved |
0.6943 | Remote Similarity | NPD3266 | Approved |
0.6943 | Remote Similarity | NPD1470 | Approved |
0.694 | Remote Similarity | NPD7549 | Discontinued |
0.6931 | Remote Similarity | NPD2899 | Discontinued |
0.6928 | Remote Similarity | NPD1652 | Phase 2 |
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.