Molecular Weight:   | 256.07 |
Volume:   | 259.033 |
LogP:   | 3.043 |
LogD:   | 2.787 |
LogS:   | -3.652 |
# Rotatable Bonds:   | 1 |
TPSA:   | 66.76 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.823 |
Synthetic Accessibility Score:   | 2.677 |
Fsp3:   | 0.133 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.745 |
MDCK Permeability:   | 1.079598496289691e-05 |
Pgp-inhibitor:   | 0.008 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.007 |
20% Bioavailability (F20%):   | 0.967 |
30% Bioavailability (F30%):   | 0.993 |
Blood-Brain-Barrier Penetration (BBB):   | 0.153 |
Plasma Protein Binding (PPB):   | 93.80220794677734% |
Volume Distribution (VD):   | 0.597 |
Pgp-substrate:   | 5.017084121704102% |
CYP1A2-inhibitor:   | 0.95 |
CYP1A2-substrate:   | 0.274 |
CYP2C19-inhibitor:   | 0.895 |
CYP2C19-substrate:   | 0.076 |
CYP2C9-inhibitor:   | 0.875 |
CYP2C9-substrate:   | 0.933 |
CYP2D6-inhibitor:   | 0.899 |
CYP2D6-substrate:   | 0.653 |
CYP3A4-inhibitor:   | 0.647 |
CYP3A4-substrate:   | 0.156 |
Clearance (CL):   | 12.242 |
Half-life (T1/2):   | 0.678 |
hERG Blockers:   | 0.068 |
Human Hepatotoxicity (H-HT):   | 0.466 |
Drug-inuced Liver Injury (DILI):   | 0.938 |
AMES Toxicity:   | 0.536 |
Rat Oral Acute Toxicity:   | 0.742 |
Maximum Recommended Daily Dose:   | 0.88 |
Skin Sensitization:   | 0.823 |
Carcinogencity:   | 0.656 |
Eye Corrosion:   | 0.011 |
Eye Irritation:   | 0.951 |
Respiratory Toxicity:   | 0.828 |
Natural Product ID:   | NPC13768 |
Common Name*:   | (R)-Pinocembrin |
IUPAC Name:   | (2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | URFCJEUYXNAHFI-CYBMUJFWSA-N |
Standard InCHI:   | InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 |
SMILES:   | Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL399249 |
PubChem CID:   |
667544 |
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 |
---|---|---|---|---|---|---|---|---|
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | whole plant | n.a. | DOI[10.1007/BF02329610] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1007/s00217-007-0799-1] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1016/S0040-4039(01)00209-X] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[10336650] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10575373] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10654416] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[11395279] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | whole plants | n.a. | n.a. |
PMID[11678652] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | whole plants | Shawnee National Forest, Harrisburg, IL, US | n.a. |
PMID[11678652] |
NPO25148 | Helichrysum italicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11678669] |
NPO7869 | Peritassa campestris | Species | Celastraceae | Eukaryota | n.a. | root | n.a. |
PMID[11738408] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12419367] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12713396] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | seed | n.a. |
PMID[14577694] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15270561] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15467205] |
NPO19123 | Polygonatum zanlanscianense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15620239] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679315] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15826166] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252923] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16441081] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16675659] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[16808005] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[17624889] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[17924666] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18611049] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18768384] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | leaves | Kaohsiung, Taiwan | 2006-SEP |
PMID[18986201] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[19296617] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19476340] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19948405] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20014777] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[20022509] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20979386] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21123068] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21866899] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21912858] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | seeds | n.a. | n.a. |
PMID[21942765] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | seed | n.a. |
PMID[21942765] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[22074222] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22074222] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[22111577] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | flower | n.a. |
PMID[22166201] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22459211] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23102654] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23325115] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[23541646] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23672042] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23688329] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | heartwood | n.a. | n.a. |
PMID[23743282] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23790907] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23867078] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[23867078] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23897464] |
NPO25148 | Helichrysum italicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24094434] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24479468] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24948953] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24957203] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25445757] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25564559] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25744461] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26841168] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28140583] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28522265] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29154541] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29641206] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31103896] |
NPO26277 | Euphorbia hirta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32141299] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32196343] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7381508] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[7798954] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[8626242] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | formosan | n.a. |
PMID[8864236] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9358644] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9525107] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19123 | Polygonatum zanlanscianense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31582 | Helichrysum sp | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31004 | Glycyrrhiza sp | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27645 | Fructus galangae | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27620.1 | Pteris cretica var. nervosa | Varieties | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17217 | Pinus cembra | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21331 | Syzygium samarangense | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28894 | Folium pini | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25148 | Helichrysum italicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26277 | Euphorbia hirta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30071 | Prunus sp | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28894 | Folium pini | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5190 | Helichrysum sp. | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21331 | Syzygium samarangense | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26277 | Euphorbia hirta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17217 | Pinus cembra | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16193 | Glycyrrhiza sp. | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19123 | Polygonatum zanlanscianense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27645 | Fructus galangae | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22420 | Lignum dalbergiae odoriferae rosewood | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1971 | Prunus sp. | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25148 | Helichrysum italicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27620.1 | Pteris cretica var. nervosa | Varieties | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26277 | Euphorbia hirta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO195 | Maprounea guianensis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5495 | Broussonetia papyrifera | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10494 | Alpinia katsumadai | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19123 | Polygonatum zanlanscianense | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16067.1 | Pseudotsuga sinensis var. wilsoniana | Varieties | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26277 | Euphorbia hirta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25148 | Helichrysum italicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1325 | Bonnemaisonia asparagoides | Species | Bonnemaisoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28928 | Piper nigrum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8086 | Lepechinia caulescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7869 | Peritassa campestris | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8513 | Pseudomonas fluorescens | Species | Pseudomonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5452 | Curcuma parviflora | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27620.1 | Pteris cretica var. nervosa | Varieties | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16448 | Corydalis pseudoadunca | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21331 | Syzygium samarangense | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17217 | Pinus cembra | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18117 | Dalbergia odorifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26259 | Streptomyces rimofaciens | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21072 | Rhododendron dauricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3010 | Nidorella hottentotica | Species | Asteraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT1265 | Individual Protein | Serine/threonine-protein kinase PIM1 | Homo sapiens | -Log IC50 | = | -1.78 | uM | PMID[529979] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 19952.6 | nM | PMID[529980] |
NPT213 | Individual Protein | Cytochrome P450 2C19 | Homo sapiens | Potency | = | 631.0 | nM | PMID[529981] |
NPT150 | Individual Protein | Anthrax lethal factor | Bacillus anthracis | Potency | = | 12589.3 | nM | PMID[529981] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 25118.9 | nM | PMID[529981] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[529980] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 19952.6 | nM | PMID[529981] |
NPT212 | Individual Protein | Cytochrome P450 2C9 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[529981] |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 39810.7 | nM | PMID[529980] |
NPT2 | Others | Unspecified | Potency | = | 15848.9 | nM | PMID[529980] | |
NPT2 | Others | Unspecified | Potency | = | 28183.8 | nM | PMID[529980] |
☑ 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 NPC13768 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 | NPC107586 |
1.0 | High Similarity | NPC32441 |
1.0 | High Similarity | NPC287246 |
1.0 | High Similarity | NPC12296 |
1.0 | High Similarity | NPC295261 |
1.0 | High Similarity | NPC296490 |
1.0 | High Similarity | NPC243083 |
1.0 | High Similarity | NPC79943 |
0.9924 | High Similarity | NPC472460 |
0.9924 | High Similarity | NPC147686 |
0.9924 | High Similarity | NPC329225 |
0.985 | High Similarity | NPC310135 |
0.985 | High Similarity | NPC329203 |
0.985 | High Similarity | NPC225153 |
0.985 | High Similarity | NPC265871 |
0.985 | High Similarity | NPC274784 |
0.985 | High Similarity | NPC20709 |
0.985 | High Similarity | NPC150648 |
0.985 | High Similarity | NPC222342 |
0.9848 | High Similarity | NPC476480 |
0.9848 | High Similarity | NPC84585 |
0.9776 | High Similarity | NPC6407 |
0.9776 | High Similarity | NPC110228 |
0.9776 | High Similarity | NPC188243 |
0.9774 | High Similarity | NPC118813 |
0.9704 | High Similarity | NPC213322 |
0.9704 | High Similarity | NPC4743 |
0.9704 | High Similarity | NPC312391 |
0.9704 | High Similarity | NPC324386 |
0.9701 | High Similarity | NPC316480 |
0.9701 | High Similarity | NPC140890 |
0.9701 | High Similarity | NPC261234 |
0.9699 | High Similarity | NPC275055 |
0.9699 | High Similarity | NPC290291 |
0.9697 | High Similarity | NPC9985 |
0.9697 | High Similarity | NPC239495 |
0.9632 | High Similarity | NPC182852 |
0.9632 | High Similarity | NPC32739 |
0.9632 | High Similarity | NPC296917 |
0.9632 | High Similarity | NPC76372 |
0.9632 | High Similarity | NPC66515 |
0.9632 | High Similarity | NPC78 |
0.9632 | High Similarity | NPC166482 |
0.9632 | High Similarity | NPC148757 |
0.9632 | High Similarity | NPC107572 |
0.9632 | High Similarity | NPC324134 |
0.9632 | High Similarity | NPC37496 |
0.9632 | High Similarity | NPC166934 |
0.9632 | High Similarity | NPC306829 |
0.9632 | High Similarity | NPC194432 |
0.9632 | High Similarity | NPC10937 |
0.9632 | High Similarity | NPC220998 |
0.9632 | High Similarity | NPC324436 |
0.9632 | High Similarity | NPC76338 |
0.9632 | High Similarity | NPC125855 |
0.9632 | High Similarity | NPC167624 |
0.9632 | High Similarity | NPC228504 |
0.9632 | High Similarity | NPC227579 |
0.9632 | High Similarity | NPC40833 |
0.9632 | High Similarity | NPC161506 |
0.9632 | High Similarity | NPC265040 |
0.9632 | High Similarity | NPC223500 |
0.9632 | High Similarity | NPC1089 |
0.9632 | High Similarity | NPC328164 |
0.9632 | High Similarity | NPC64915 |
0.9632 | High Similarity | NPC177354 |
0.963 | High Similarity | NPC284550 |
0.963 | High Similarity | NPC182421 |
0.963 | High Similarity | NPC76445 |
0.963 | High Similarity | NPC129853 |
0.9627 | High Similarity | NPC188947 |
0.9627 | High Similarity | NPC280284 |
0.9627 | High Similarity | NPC99333 |
0.9562 | High Similarity | NPC143896 |
0.9562 | High Similarity | NPC221432 |
0.9562 | High Similarity | NPC91560 |
0.9562 | High Similarity | NPC278249 |
0.9562 | High Similarity | NPC478086 |
0.9562 | High Similarity | NPC223812 |
0.9562 | High Similarity | NPC175504 |
0.9562 | High Similarity | NPC185276 |
0.9562 | High Similarity | NPC75049 |
0.9562 | High Similarity | NPC107177 |
0.9562 | High Similarity | NPC149026 |
0.9562 | High Similarity | NPC214166 |
0.9562 | High Similarity | NPC310130 |
0.9562 | High Similarity | NPC169591 |
0.9562 | High Similarity | NPC316816 |
0.9562 | High Similarity | NPC68104 |
0.9562 | High Similarity | NPC77794 |
0.9562 | High Similarity | NPC81697 |
0.9562 | High Similarity | NPC39329 |
0.9562 | High Similarity | NPC125894 |
0.9562 | High Similarity | NPC257097 |
0.9562 | High Similarity | NPC85162 |
0.9562 | High Similarity | NPC150408 |
0.9562 | High Similarity | NPC164980 |
0.9559 | High Similarity | NPC96408 |
0.9559 | High Similarity | NPC17170 |
0.9559 | High Similarity | NPC156190 |
0.9559 | High Similarity | NPC279650 |
0.9559 | High Similarity | NPC248372 |
0.9559 | High Similarity | NPC166689 |
0.9559 | High Similarity | NPC3188 |
0.9559 | High Similarity | NPC110038 |
0.9559 | High Similarity | NPC258630 |
0.9545 | High Similarity | NPC274121 |
0.9545 | High Similarity | NPC50898 |
0.9545 | High Similarity | NPC78540 |
0.9545 | High Similarity | NPC213216 |
0.9493 | High Similarity | NPC62290 |
0.9493 | High Similarity | NPC142731 |
0.9493 | High Similarity | NPC208176 |
0.9493 | High Similarity | NPC473015 |
0.9493 | High Similarity | NPC131568 |
0.9493 | High Similarity | NPC279417 |
0.9493 | High Similarity | NPC470135 |
0.9493 | High Similarity | NPC473013 |
0.9493 | High Similarity | NPC326506 |
0.9493 | High Similarity | NPC235217 |
0.9493 | High Similarity | NPC209040 |
0.9493 | High Similarity | NPC306607 |
0.9493 | High Similarity | NPC236766 |
0.9493 | High Similarity | NPC131579 |
0.9493 | High Similarity | NPC470136 |
0.9493 | High Similarity | NPC39045 |
0.9493 | High Similarity | NPC4152 |
0.9493 | High Similarity | NPC473014 |
0.9493 | High Similarity | NPC197252 |
0.9493 | High Similarity | NPC49130 |
0.9489 | High Similarity | NPC73028 |
0.9489 | High Similarity | NPC202981 |
0.9481 | High Similarity | NPC124269 |
0.9478 | High Similarity | NPC29353 |
0.9478 | High Similarity | NPC124784 |
0.9478 | High Similarity | NPC194281 |
0.9478 | High Similarity | NPC231772 |
0.9478 | High Similarity | NPC473887 |
0.9478 | High Similarity | NPC127447 |
0.9478 | High Similarity | NPC234133 |
0.9478 | High Similarity | NPC47815 |
0.9474 | High Similarity | NPC172262 |
0.9424 | High Similarity | NPC83357 |
0.9424 | High Similarity | NPC142405 |
0.9424 | High Similarity | NPC267375 |
0.9424 | High Similarity | NPC20488 |
0.9424 | High Similarity | NPC470133 |
0.9424 | High Similarity | NPC127059 |
0.9424 | High Similarity | NPC285630 |
0.9424 | High Similarity | NPC195621 |
0.9424 | High Similarity | NPC214774 |
0.9424 | High Similarity | NPC470134 |
0.9424 | High Similarity | NPC111786 |
0.9424 | High Similarity | NPC67805 |
0.9424 | High Similarity | NPC176229 |
0.9424 | High Similarity | NPC473078 |
0.9424 | High Similarity | NPC148011 |
0.9424 | High Similarity | NPC470131 |
0.9424 | High Similarity | NPC301276 |
0.9424 | High Similarity | NPC470132 |
0.9424 | High Similarity | NPC312973 |
0.9424 | High Similarity | NPC472629 |
0.9424 | High Similarity | NPC470647 |
0.9424 | High Similarity | NPC88964 |
0.9424 | High Similarity | NPC475052 |
0.9424 | High Similarity | NPC1940 |
0.9424 | High Similarity | NPC54577 |
0.9424 | High Similarity | NPC109183 |
0.9424 | High Similarity | NPC246948 |
0.942 | High Similarity | NPC113770 |
0.9412 | High Similarity | NPC18260 |
0.9412 | High Similarity | NPC78913 |
0.9407 | High Similarity | NPC250266 |
0.9407 | High Similarity | NPC188879 |
0.9407 | High Similarity | NPC266597 |
0.9403 | High Similarity | NPC234560 |
0.9403 | High Similarity | NPC99854 |
0.9403 | High Similarity | NPC39426 |
0.9398 | High Similarity | NPC57601 |
0.9394 | High Similarity | NPC113006 |
0.9357 | High Similarity | NPC3779 |
0.9357 | High Similarity | NPC296998 |
0.9357 | High Similarity | NPC476182 |
0.9357 | High Similarity | NPC473077 |
0.9357 | High Similarity | NPC23728 |
0.9357 | High Similarity | NPC211466 |
0.9357 | High Similarity | NPC300988 |
0.9357 | High Similarity | NPC10990 |
0.9357 | High Similarity | NPC122828 |
0.9357 | High Similarity | NPC472627 |
0.9357 | High Similarity | NPC283234 |
0.9357 | High Similarity | NPC40086 |
0.9357 | High Similarity | NPC44721 |
0.9357 | High Similarity | NPC176869 |
0.9357 | High Similarity | NPC110303 |
0.9353 | High Similarity | NPC110776 |
0.9353 | High Similarity | NPC303185 |
0.9353 | High Similarity | NPC87486 |
0.9353 | High Similarity | NPC124780 |
0.9353 | High Similarity | NPC271590 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC13768 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 |
---|---|---|---|
1.0 | High Similarity | NPD1552 | Clinical (unspecified phase) |
1.0 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.9924 | High Similarity | NPD1549 | Phase 2 |
0.9403 | High Similarity | NPD1510 | Phase 2 |
0.9248 | High Similarity | NPD1240 | Approved |
0.9111 | High Similarity | NPD1607 | Approved |
0.9078 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.9051 | High Similarity | NPD2796 | Approved |
0.9034 | High Similarity | NPD1934 | Approved |
0.8973 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8912 | High Similarity | NPD8443 | Clinical (unspecified phase) |
0.8897 | High Similarity | NPD4380 | Phase 2 |
0.8873 | High Similarity | NPD1511 | Approved |
0.8836 | High Similarity | NPD7411 | Suspended |
0.8811 | High Similarity | NPD7410 | Clinical (unspecified phase) |
0.8792 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8792 | High Similarity | NPD7075 | Discontinued |
0.875 | High Similarity | NPD1512 | Approved |
0.8716 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8643 | High Similarity | NPD1551 | Phase 2 |
0.8611 | High Similarity | NPD6799 | Approved |
0.8591 | High Similarity | NPD7819 | Suspended |
0.8561 | High Similarity | NPD1547 | Clinical (unspecified phase) |
0.8531 | High Similarity | NPD3750 | Approved |
0.8523 | High Similarity | NPD6801 | Discontinued |
0.8467 | Intermediate Similarity | NPD2801 | Approved |
0.8452 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8452 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8452 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8421 | Intermediate Similarity | NPD3749 | Approved |
0.8406 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.8392 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8389 | Intermediate Similarity | NPD6599 | Discontinued |
0.8377 | Intermediate Similarity | NPD6959 | Discontinued |
0.8355 | Intermediate Similarity | NPD3882 | Suspended |
0.8333 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.8311 | Intermediate Similarity | NPD5403 | Approved |
0.8309 | Intermediate Similarity | NPD1203 | Approved |
0.8299 | Intermediate Similarity | NPD5401 | Approved |
0.8291 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8284 | Intermediate Similarity | NPD1610 | Phase 2 |
0.8258 | Intermediate Similarity | NPD1548 | Phase 1 |
0.8239 | Intermediate Similarity | NPD7074 | Phase 3 |
0.8235 | Intermediate Similarity | NPD7768 | Phase 2 |
0.8235 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8228 | Intermediate Similarity | NPD3818 | Discontinued |
0.8207 | Intermediate Similarity | NPD2800 | Approved |
0.8182 | Intermediate Similarity | NPD3748 | Approved |
0.8176 | Intermediate Similarity | NPD7054 | Approved |
0.817 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8163 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD7472 | Approved |
0.8082 | Intermediate Similarity | NPD1243 | Approved |
0.8077 | Intermediate Similarity | NPD5494 | Approved |
0.8075 | Intermediate Similarity | NPD6797 | Phase 2 |
0.8069 | Intermediate Similarity | NPD2344 | Approved |
0.8067 | Intermediate Similarity | NPD920 | Approved |
0.8054 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.8042 | Intermediate Similarity | NPD6651 | Approved |
0.8028 | Intermediate Similarity | NPD943 | Approved |
0.8027 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.8025 | Intermediate Similarity | NPD7251 | Discontinued |
0.8 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7975 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7975 | Intermediate Similarity | NPD7808 | Phase 3 |
0.7956 | Intermediate Similarity | NPD9717 | Approved |
0.7935 | Intermediate Similarity | NPD5402 | Approved |
0.7931 | Intermediate Similarity | NPD7033 | Discontinued |
0.7914 | Intermediate Similarity | NPD6559 | Discontinued |
0.7905 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7902 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7902 | Intermediate Similarity | NPD1613 | Approved |
0.7887 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7887 | Intermediate Similarity | NPD2313 | Discontinued |
0.7883 | Intermediate Similarity | NPD422 | Phase 1 |
0.7877 | Intermediate Similarity | NPD2935 | Discontinued |
0.7877 | Intermediate Similarity | NPD6100 | Approved |
0.7877 | Intermediate Similarity | NPD6099 | Approved |
0.7872 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7866 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7853 | Intermediate Similarity | NPD5953 | Discontinued |
0.7852 | Intermediate Similarity | NPD2309 | Approved |
0.784 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7815 | Intermediate Similarity | NPD2533 | Approved |
0.7815 | Intermediate Similarity | NPD2532 | Approved |
0.7815 | Intermediate Similarity | NPD2534 | Approved |
0.7808 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7808 | Intermediate Similarity | NPD2799 | Discontinued |
0.7762 | Intermediate Similarity | NPD3268 | Approved |
0.7756 | Intermediate Similarity | NPD1465 | Phase 2 |
0.775 | Intermediate Similarity | NPD6232 | Discontinued |
0.7746 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.773 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7721 | Intermediate Similarity | NPD9545 | Approved |
0.7716 | Intermediate Similarity | NPD7473 | Discontinued |
0.7714 | Intermediate Similarity | NPD3225 | Approved |
0.7697 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7673 | Intermediate Similarity | NPD919 | Approved |
0.766 | Intermediate Similarity | NPD2797 | Approved |
0.7639 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7628 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7616 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7613 | Intermediate Similarity | NPD3226 | Approved |
0.7612 | Intermediate Similarity | NPD1241 | Discontinued |
0.7606 | Intermediate Similarity | NPD2798 | Approved |
0.7603 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7603 | Intermediate Similarity | NPD1933 | Approved |
0.7603 | Intermediate Similarity | NPD5124 | Phase 1 |
0.76 | Intermediate Similarity | NPD2654 | Approved |
0.7584 | Intermediate Similarity | NPD2346 | Discontinued |
0.7578 | Intermediate Similarity | NPD1247 | Approved |
0.7574 | Intermediate Similarity | NPD9493 | Approved |
0.7571 | Intermediate Similarity | NPD1608 | Approved |
0.7568 | Intermediate Similarity | NPD4308 | Phase 3 |
0.755 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7535 | Intermediate Similarity | NPD3266 | Approved |
0.7535 | Intermediate Similarity | NPD3267 | Approved |
0.7517 | Intermediate Similarity | NPD6798 | Discontinued |
0.75 | Intermediate Similarity | NPD1201 | Approved |
0.7485 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7484 | Intermediate Similarity | NPD4288 | Approved |
0.7483 | Intermediate Similarity | NPD230 | Phase 1 |
0.7483 | Intermediate Similarity | NPD1019 | Discontinued |
0.7483 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.747 | Intermediate Similarity | NPD1729 | Discontinued |
0.7455 | Intermediate Similarity | NPD3751 | Discontinued |
0.7447 | Intermediate Similarity | NPD3972 | Approved |
0.7447 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7431 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7429 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7413 | Intermediate Similarity | NPD1470 | Approved |
0.7403 | Intermediate Similarity | NPD7390 | Discontinued |
0.7397 | Intermediate Similarity | NPD411 | Approved |
0.7397 | Intermediate Similarity | NPD3764 | Approved |
0.7389 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7384 | Intermediate Similarity | NPD4287 | Approved |
0.7381 | Intermediate Similarity | NPD6104 | Discontinued |
0.7376 | Intermediate Similarity | NPD1535 | Discovery |
0.7372 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7371 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7368 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7365 | Intermediate Similarity | NPD447 | Suspended |
0.7357 | Intermediate Similarity | NPD17 | Approved |
0.7338 | Intermediate Similarity | NPD1894 | Discontinued |
0.7333 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7329 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7317 | Intermediate Similarity | NPD5711 | Approved |
0.7317 | Intermediate Similarity | NPD3787 | Discontinued |
0.7317 | Intermediate Similarity | NPD5710 | Approved |
0.7297 | Intermediate Similarity | NPD4307 | Phase 2 |
0.7292 | Intermediate Similarity | NPD1164 | Approved |
0.729 | Intermediate Similarity | NPD7212 | Phase 2 |
0.729 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7273 | Intermediate Similarity | NPD4749 | Approved |
0.7267 | Intermediate Similarity | NPD2296 | Approved |
0.725 | Intermediate Similarity | NPD6844 | Discontinued |
0.7248 | Intermediate Similarity | NPD6355 | Discontinued |
0.7244 | Intermediate Similarity | NPD4661 | Approved |
0.7244 | Intermediate Similarity | NPD4662 | Approved |
0.7237 | Intermediate Similarity | NPD1471 | Phase 3 |
0.723 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7229 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7211 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7207 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.72 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD8313 | Approved |
0.7193 | Intermediate Similarity | NPD8312 | Approved |
0.7188 | Intermediate Similarity | NPD5890 | Approved |
0.7188 | Intermediate Similarity | NPD5889 | Approved |
0.7181 | Intermediate Similarity | NPD3140 | Approved |
0.7181 | Intermediate Similarity | NPD3142 | Approved |
0.7179 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.717 | Intermediate Similarity | NPD7458 | Discontinued |
0.7162 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7161 | Intermediate Similarity | NPD3887 | Approved |
0.7161 | Intermediate Similarity | NPD2354 | Approved |
0.7158 | Intermediate Similarity | NPD7584 | Approved |
0.7152 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7143 | Intermediate Similarity | NPD7577 | Discontinued |
0.7143 | Intermediate Similarity | NPD1008 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7133 | Intermediate Similarity | NPD1091 | Approved |
0.7124 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7115 | Intermediate Similarity | NPD7440 | Discontinued |
0.7111 | Intermediate Similarity | NPD9266 | Approved |
0.7111 | Intermediate Similarity | NPD74 | Approved |
0.7108 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7107 | Intermediate Similarity | NPD1653 | Approved |
0.7103 | Intermediate Similarity | NPD1876 | Approved |
0.7099 | Intermediate Similarity | NPD8455 | Phase 2 |
0.709 | Intermediate Similarity | NPD968 | Approved |
0.7078 | Intermediate Similarity | NPD2424 | Discontinued |
0.7075 | Intermediate Similarity | NPD9494 | Approved |
0.7066 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD5406 | Approved |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.