Molecular Weight:   | 610.15 |
Volume:   | 552.318 |
LogP:   | 0.146 |
LogD:   | -0.175 |
LogS:   | -3.552 |
# Rotatable Bonds:   | 6 |
TPSA:   | 269.43 |
# H-Bond Aceptor:   | 16 |
# H-Bond Donor:   | 10 |
# Rings:   | 5 |
# Heavy Atoms:   | 16 |
QED Drug-Likeness Score:   | 0.14 |
Synthetic Accessibility Score:   | 4.783 |
Fsp3:   | 0.444 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.468 |
MDCK Permeability:   | 1.8847376850317232e-05 |
Pgp-inhibitor:   | 0.004 |
Pgp-substrate:   | 0.998 |
Human Intestinal Absorption (HIA):   | 0.87 |
20% Bioavailability (F20%):   | 0.044 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.04 |
Plasma Protein Binding (PPB):   | 87.04113006591797% |
Volume Distribution (VD):   | 0.702 |
Pgp-substrate:   | 16.64506721496582% |
CYP1A2-inhibitor:   | 0.14 |
CYP1A2-substrate:   | 0.034 |
CYP2C19-inhibitor:   | 0.042 |
CYP2C19-substrate:   | 0.048 |
CYP2C9-inhibitor:   | 0.022 |
CYP2C9-substrate:   | 0.144 |
CYP2D6-inhibitor:   | 0.055 |
CYP2D6-substrate:   | 0.132 |
CYP3A4-inhibitor:   | 0.042 |
CYP3A4-substrate:   | 0.002 |
Clearance (CL):   | 1.362 |
Half-life (T1/2):   | 0.673 |
hERG Blockers:   | 0.158 |
Human Hepatotoxicity (H-HT):   | 0.084 |
Drug-inuced Liver Injury (DILI):   | 0.983 |
AMES Toxicity:   | 0.852 |
Rat Oral Acute Toxicity:   | 0.045 |
Maximum Recommended Daily Dose:   | 0.014 |
Skin Sensitization:   | 0.939 |
Carcinogencity:   | 0.044 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.459 |
Respiratory Toxicity:   | 0.026 |
Natural Product ID:   | NPC33054 |
Common Name*:   | Quercetin-3-Beta-Robinobioside |
IUPAC Name:   | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | IKGXIBQEEMLURG-IEBISRBZSA-N |
Standard InCHI:   | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 |
SMILES:   | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL3735346 |
PubChem CID:   |
10371536 |
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 |
---|---|---|---|---|---|---|---|---|
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Seeds | n.a. | DOI[10.1002/(SICI)1097-0010(199909)79:12<1620::AID-JSFA410>3.0.CO;2-G] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1007/s00217-002-0656-1] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1007/s00217-015-2561-4] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | n.a. | n.a. | DOI[10.1016/j.foodchem.2007.07.014] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | n.a. | n.a. | DOI[10.1016/j.foodchem.2010.05.061] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1016/j.foodchem.2010.05.061] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1016/j.indcrop.2013.08.051] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | n.a. | n.a. | DOI[10.1016/j.ssnmr.2006.05.001] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245]DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1080/09064710.2011.598543] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1111/j.1365-2621.1989.tb04709.x] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.1111/j.1745-4530.2009.00507.x] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.15835/NBHA4017181] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.17221/540/2012-CJFS] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.2137/145960607781635822] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.2478/aoas-2014-0072] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.3136/NSKKK.48.606] | |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | DOI[10.3390/agriculture2030244] | |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12713396] |
NPO27025 | Erylus trisphaerus | Species | Geodiidae | Eukaryota | n.a. | Dominican | n.a. |
PMID[12713417] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[15563205] |
|
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | New Caledonia | n.a. |
PMID[15652581] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[15739361] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16441081] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16499326] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16675659] |
NPO27576 | Lysiana subfalcata | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18222087] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1955887] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[20022509] |
NPO4886 | Coniochaeta saccardoi | Species | Coniochaetaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21082806] |
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] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22074222] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[22074222] |
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] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23845552] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[23867078] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23867078] |
NPO19202 | Phaeolus schweinitzii | Species | Hymenochaetaceae | Eukaryota | fruits | Tibetan Plateau | n.a. |
PMID[23869482] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[23999046] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24479468] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24957203] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[25026919] |
|
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25445757] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25744461] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[25977015] |
|
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[26351516] |
|
NPO40038 | Astragalus monspessulanus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26558405] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26841168] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[27556441] |
|
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] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2878063] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29641206] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | Schirgiswalde, Germany | 2008-Aug |
PMID[31206724] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | Cracow, Poland | 2008-Sep |
PMID[31206724] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | Schirgiswalde, Germany | 2008-Sep |
PMID[31206724] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | Schirgiswalde, Germany | 2008-Oct |
PMID[31206724] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[31619015] |
|
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32196343] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7130988] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7381508] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | bark | n.a. | n.a. |
PMID[7623034] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Flowers | n.a. |
PMID[9301422] |
|
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. |
PMID[9301422] |
|
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27237 | Aucuba chinensis | Species | Garryaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5731 | Euphorbia humifusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27840 | Stephania elegans | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27612 | Peperomia vulcanica | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5731 | Euphorbia humifusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29658 | Spinulum annotinum | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | 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] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | 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] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5731 | Euphorbia humifusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | 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] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | 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] |
NPO27712 | Helichrysum mixtum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15795 | Humata pectinata | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14449 | Cedronella canariensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27050 | Tsuga chinensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7269 | Aronia melanocarpa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27345 | Crocus minimus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27800 | Usnea undulata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19202 | Phaeolus schweinitzii | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27470 | Centaurea huber-morathii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15868 | 0stoc spongiaeforme | Species | 0stocaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27440 | Osteospermum muricatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27138 | Entada rheedei | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2922 | Botryosphaeria berengeriana | Species | Botryosphaeriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO376 | Suillus tridentinus | Species | Suillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19173 | Gleditsia caspica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27274 | Amsinckia tessellata | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27215 | Gracilaria textorii | Species | Gracilariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27394 | Sideritis euboea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22520 | Felimida luteorosea | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29241 | Macaranga peltata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27597 | Haplophyllum ramosissimum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27237 | Aucuba chinensis | Species | Garryaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27025 | Erylus trisphaerus | Species | Geodiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27788 | Eupatorium areolare | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27761 | Aspalathus linearis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27290 | Carica dodecaphylla | Species | Caricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22983 | Calicotome villosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27254 | Utricularia australis | Species | Lentibulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10255 | Ipomoea muricata | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27419 | Aurelia aurita | Species | Ulmaridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6917 | Kali turgidum | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27815 | Sia ferox | Species | Stenopelmatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29217 | Brickellia vernicosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28162 | Gouania leptostachya | Species | Gobiesocidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27495 | Sisyrinchium californicum | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27076 | Aspergillus mutabilis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26912 | Premna tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4886 | Coniochaeta saccardoi | Species | Coniochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27312 | Citrus tangerina | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28231 | Abelmoschus manihot | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29658 | Spinulum annotinum | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18100 | Physalis edulis | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12011 | Crataegus pinnatifida | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26882 | Swertia swertopsis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27525 | Saussurea amara | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27576 | Lysiana subfalcata | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27612 | Peperomia vulcanica | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27453 | Trichoderma koningi | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25349 | Bistorta vivipara | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27696 | Anolis lineatopus | Species | Iguanidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5731 | Euphorbia humifusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27732 | Cynometra lujae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27840 | Stephania elegans | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27099 | Virgilia divaricata | Species | Fabaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO7269 | NPC33054 | delivered frozen and stored at -20 °C; extracted by amberlite R XAD-7HP | Fruits | 18.3 ± 0.14 | n.a. | n.a. | mg/100g of DW |
PMID[31206724] |
NPO7269 | NPC33054 | delivered frozen and stored at -20 °C; extracted by amberlite R XAD-7HP | Fruits | 17.1 ± 0.33 | n.a. | n.a. | mg/100g of DW |
PMID[31206724] |
NPO7269 | NPC33054 | delivered frozen and stored at -20 °C; extracted by amberlite R XAD-7HP | Fruits | 14.9 ± 0.089 | n.a. | n.a. | mg/100g of DW |
PMID[31206724] |
NPO7269 | NPC33054 | stored in a fridge; extracted by amberlite R XAD-7HP | Fruits | 17.9 ± 0.63 | n.a. | n.a. | mg/100g of DW |
PMID[31206724] |
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT2585 | Individual Protein | Transcription factor HES-1 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[559613] |
NPT984 | Cell Line | Hepatocyte | Activity | = | 159.0 | % | PMID[559614] | |
NPT2 | Others | Unspecified | IC50 | > | 100000.0 | nM | PMID[559613] | |
NPT28011 | PROTEIN-PROTEIN INTERACTION | Fanconi anemia group F protein/Transcription factor HES-1 | Homo sapiens | IC50 | = | 35800.0 | nM | PMID[559613] |
NPT28011 | PROTEIN-PROTEIN INTERACTION | Fanconi anemia group F protein/Transcription factor HES-1 | Homo sapiens | Inhibition | = | 40.0 | % | PMID[559613] |
☑ 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 NPC33054 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 | NPC471748 |
1.0 | High Similarity | NPC155877 |
1.0 | High Similarity | NPC134532 |
1.0 | High Similarity | NPC203259 |
1.0 | High Similarity | NPC176740 |
1.0 | High Similarity | NPC471725 |
0.9938 | High Similarity | NPC156869 |
0.9938 | High Similarity | NPC67326 |
0.9938 | High Similarity | NPC254855 |
0.9938 | High Similarity | NPC259896 |
0.9938 | High Similarity | NPC255157 |
0.9938 | High Similarity | NPC95866 |
0.9938 | High Similarity | NPC67105 |
0.9938 | High Similarity | NPC136042 |
0.9938 | High Similarity | NPC29958 |
0.9877 | High Similarity | NPC16194 |
0.9877 | High Similarity | NPC476472 |
0.9877 | High Similarity | NPC294815 |
0.9877 | High Similarity | NPC19108 |
0.9877 | High Similarity | NPC473327 |
0.9877 | High Similarity | NPC220173 |
0.9876 | High Similarity | NPC26230 |
0.9876 | High Similarity | NPC60735 |
0.9875 | High Similarity | NPC227508 |
0.9816 | High Similarity | NPC14187 |
0.9816 | High Similarity | NPC65563 |
0.9816 | High Similarity | NPC470949 |
0.9816 | High Similarity | NPC292019 |
0.9816 | High Similarity | NPC122467 |
0.9816 | High Similarity | NPC89127 |
0.9816 | High Similarity | NPC202908 |
0.9816 | High Similarity | NPC471669 |
0.9814 | High Similarity | NPC285197 |
0.9812 | High Similarity | NPC127546 |
0.9812 | High Similarity | NPC275454 |
0.9812 | High Similarity | NPC223424 |
0.9812 | High Similarity | NPC317489 |
0.9812 | High Similarity | NPC52550 |
0.9812 | High Similarity | NPC84362 |
0.9812 | High Similarity | NPC173637 |
0.9756 | High Similarity | NPC173837 |
0.9756 | High Similarity | NPC251417 |
0.9756 | High Similarity | NPC89052 |
0.9755 | High Similarity | NPC253685 |
0.9755 | High Similarity | NPC294629 |
0.9752 | High Similarity | NPC223747 |
0.9752 | High Similarity | NPC270578 |
0.9752 | High Similarity | NPC225434 |
0.9752 | High Similarity | NPC203050 |
0.9752 | High Similarity | NPC52382 |
0.9752 | High Similarity | NPC120099 |
0.9752 | High Similarity | NPC219904 |
0.975 | High Similarity | NPC274618 |
0.975 | High Similarity | NPC115674 |
0.975 | High Similarity | NPC276222 |
0.975 | High Similarity | NPC56077 |
0.975 | High Similarity | NPC328940 |
0.975 | High Similarity | NPC281131 |
0.975 | High Similarity | NPC8856 |
0.975 | High Similarity | NPC210073 |
0.975 | High Similarity | NPC118284 |
0.975 | High Similarity | NPC145038 |
0.975 | High Similarity | NPC179950 |
0.975 | High Similarity | NPC253662 |
0.975 | High Similarity | NPC277174 |
0.975 | High Similarity | NPC88789 |
0.975 | High Similarity | NPC308404 |
0.975 | High Similarity | NPC135599 |
0.975 | High Similarity | NPC73855 |
0.975 | High Similarity | NPC113968 |
0.9697 | High Similarity | NPC241423 |
0.9697 | High Similarity | NPC473571 |
0.9697 | High Similarity | NPC473682 |
0.9697 | High Similarity | NPC470443 |
0.9697 | High Similarity | NPC126784 |
0.9697 | High Similarity | NPC192539 |
0.9697 | High Similarity | NPC110941 |
0.9697 | High Similarity | NPC470444 |
0.9695 | High Similarity | NPC169733 |
0.9695 | High Similarity | NPC473862 |
0.9695 | High Similarity | NPC219043 |
0.9695 | High Similarity | NPC8573 |
0.9695 | High Similarity | NPC48984 |
0.9691 | High Similarity | NPC206123 |
0.9691 | High Similarity | NPC244776 |
0.9691 | High Similarity | NPC116864 |
0.9689 | High Similarity | NPC265530 |
0.9689 | High Similarity | NPC92565 |
0.9689 | High Similarity | NPC226304 |
0.9689 | High Similarity | NPC160156 |
0.9689 | High Similarity | NPC325555 |
0.9688 | High Similarity | NPC240431 |
0.9688 | High Similarity | NPC277205 |
0.9688 | High Similarity | NPC55786 |
0.9688 | High Similarity | NPC19388 |
0.9639 | High Similarity | NPC473073 |
0.9639 | High Similarity | NPC473071 |
0.9632 | High Similarity | NPC245452 |
0.9632 | High Similarity | NPC153755 |
0.9632 | High Similarity | NPC175107 |
0.9632 | High Similarity | NPC190003 |
0.963 | High Similarity | NPC195257 |
0.963 | High Similarity | NPC86008 |
0.963 | High Similarity | NPC209296 |
0.9627 | High Similarity | NPC197285 |
0.9627 | High Similarity | NPC21100 |
0.9625 | High Similarity | NPC19709 |
0.9581 | High Similarity | NPC470445 |
0.9581 | High Similarity | NPC470447 |
0.9581 | High Similarity | NPC470449 |
0.9581 | High Similarity | NPC241781 |
0.9581 | High Similarity | NPC473072 |
0.9581 | High Similarity | NPC156785 |
0.9581 | High Similarity | NPC162394 |
0.9581 | High Similarity | NPC470446 |
0.9573 | High Similarity | NPC42773 |
0.9573 | High Similarity | NPC101026 |
0.9573 | High Similarity | NPC4390 |
0.9573 | High Similarity | NPC21666 |
0.9573 | High Similarity | NPC45522 |
0.9573 | High Similarity | NPC24043 |
0.9573 | High Similarity | NPC169977 |
0.9571 | High Similarity | NPC78734 |
0.9571 | High Similarity | NPC20505 |
0.9571 | High Similarity | NPC51326 |
0.9571 | High Similarity | NPC235260 |
0.9571 | High Similarity | NPC218488 |
0.9571 | High Similarity | NPC155763 |
0.9571 | High Similarity | NPC231194 |
0.9571 | High Similarity | NPC150767 |
0.9565 | High Similarity | NPC311830 |
0.9565 | High Similarity | NPC22832 |
0.9563 | High Similarity | NPC473043 |
0.9563 | High Similarity | NPC189142 |
0.9563 | High Similarity | NPC77660 |
0.9524 | High Similarity | NPC249560 |
0.9524 | High Similarity | NPC470451 |
0.9524 | High Similarity | NPC25946 |
0.9524 | High Similarity | NPC470720 |
0.9524 | High Similarity | NPC223860 |
0.9524 | High Similarity | NPC460984 |
0.9524 | High Similarity | NPC470717 |
0.9524 | High Similarity | NPC275977 |
0.9524 | High Similarity | NPC470455 |
0.9524 | High Similarity | NPC470713 |
0.9524 | High Similarity | NPC148710 |
0.9524 | High Similarity | NPC21359 |
0.9518 | High Similarity | NPC217387 |
0.9518 | High Similarity | NPC258044 |
0.9518 | High Similarity | NPC35167 |
0.9518 | High Similarity | NPC196127 |
0.9518 | High Similarity | NPC37668 |
0.9518 | High Similarity | NPC217520 |
0.9518 | High Similarity | NPC267680 |
0.9518 | High Similarity | NPC113836 |
0.9518 | High Similarity | NPC139571 |
0.9518 | High Similarity | NPC253521 |
0.9518 | High Similarity | NPC293626 |
0.9515 | High Similarity | NPC223426 |
0.9515 | High Similarity | NPC81042 |
0.9515 | High Similarity | NPC198199 |
0.9515 | High Similarity | NPC34267 |
0.9515 | High Similarity | NPC214621 |
0.9512 | High Similarity | NPC180918 |
0.9512 | High Similarity | NPC476405 |
0.9512 | High Similarity | NPC3583 |
0.9512 | High Similarity | NPC259152 |
0.9512 | High Similarity | NPC117260 |
0.9512 | High Similarity | NPC256760 |
0.9509 | High Similarity | NPC43587 |
0.9509 | High Similarity | NPC138927 |
0.9509 | High Similarity | NPC105283 |
0.9506 | High Similarity | NPC255615 |
0.9506 | High Similarity | NPC67037 |
0.9506 | High Similarity | NPC236934 |
0.9506 | High Similarity | NPC5778 |
0.9503 | High Similarity | NPC88023 |
0.9503 | High Similarity | NPC222936 |
0.9503 | High Similarity | NPC270335 |
0.9503 | High Similarity | NPC168822 |
0.9503 | High Similarity | NPC243930 |
0.9503 | High Similarity | NPC284960 |
0.9503 | High Similarity | NPC309025 |
0.9503 | High Similarity | NPC29830 |
0.9503 | High Similarity | NPC191306 |
0.95 | High Similarity | NPC181465 |
0.95 | High Similarity | NPC116458 |
0.95 | High Similarity | NPC215710 |
0.95 | High Similarity | NPC170052 |
0.95 | High Similarity | NPC265885 |
0.95 | High Similarity | NPC64305 |
0.95 | High Similarity | NPC253788 |
0.95 | High Similarity | NPC139320 |
0.95 | High Similarity | NPC249281 |
0.95 | High Similarity | NPC246943 |
0.95 | High Similarity | NPC476215 |
0.95 | High Similarity | NPC297987 |
0.95 | High Similarity | NPC173582 |
0.95 | High Similarity | NPC473438 |
0.95 | High Similarity | NPC135846 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC33054 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 | NPD6797 | Phase 2 |
0.9938 | High Similarity | NPD7251 | Discontinued |
0.9755 | High Similarity | NPD7808 | Phase 3 |
0.9691 | High Similarity | NPD7472 | Approved |
0.963 | High Similarity | NPD7054 | Approved |
0.9451 | High Similarity | NPD7074 | Phase 3 |
0.9398 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9273 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.9207 | High Similarity | NPD6166 | Phase 2 |
0.9207 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9207 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9096 | High Similarity | NPD3818 | Discontinued |
0.9074 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8834 | High Similarity | NPD3817 | Phase 2 |
0.8827 | High Similarity | NPD1934 | Approved |
0.8773 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8688 | High Similarity | NPD1512 | Approved |
0.8667 | High Similarity | NPD3882 | Suspended |
0.8659 | High Similarity | NPD2801 | Approved |
0.8605 | High Similarity | NPD7993 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD1511 | Approved |
0.8503 | High Similarity | NPD7075 | Discontinued |
0.8476 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8443 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8383 | Intermediate Similarity | NPD5402 | Approved |
0.8373 | Intermediate Similarity | NPD6801 | Discontinued |
0.8343 | Intermediate Similarity | NPD6559 | Discontinued |
0.8323 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8293 | Intermediate Similarity | NPD5403 | Approved |
0.8282 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8221 | Intermediate Similarity | NPD6799 | Approved |
0.8171 | Intermediate Similarity | NPD5401 | Approved |
0.8132 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8114 | Intermediate Similarity | NPD3751 | Discontinued |
0.8092 | Intermediate Similarity | NPD3787 | Discontinued |
0.8081 | Intermediate Similarity | NPD5494 | Approved |
0.8075 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8035 | Intermediate Similarity | NPD6959 | Discontinued |
0.8025 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8024 | Intermediate Similarity | NPD1653 | Approved |
0.7953 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7944 | Intermediate Similarity | NPD8312 | Approved |
0.7944 | Intermediate Similarity | NPD8313 | Approved |
0.7929 | Intermediate Similarity | NPD6599 | Discontinued |
0.791 | Intermediate Similarity | NPD7228 | Approved |
0.7901 | Intermediate Similarity | NPD2796 | Approved |
0.7895 | Intermediate Similarity | NPD7819 | Suspended |
0.7895 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7882 | Intermediate Similarity | NPD7411 | Suspended |
0.7865 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7844 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7841 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.784 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7833 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7784 | Intermediate Similarity | NPD6232 | Discontinued |
0.7753 | Intermediate Similarity | NPD7473 | Discontinued |
0.7751 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD7266 | Discontinued |
0.7737 | Intermediate Similarity | NPD6777 | Approved |
0.7737 | Intermediate Similarity | NPD6779 | Approved |
0.7737 | Intermediate Similarity | NPD6778 | Approved |
0.7737 | Intermediate Similarity | NPD6776 | Approved |
0.7737 | Intermediate Similarity | NPD6780 | Approved |
0.7737 | Intermediate Similarity | NPD6782 | Approved |
0.7737 | Intermediate Similarity | NPD6781 | Approved |
0.7727 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7714 | Intermediate Similarity | NPD919 | Approved |
0.7708 | Intermediate Similarity | NPD7435 | Discontinued |
0.7702 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7702 | Intermediate Similarity | NPD1613 | Approved |
0.7697 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD8151 | Discontinued |
0.7688 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7665 | Intermediate Similarity | NPD6190 | Approved |
0.7663 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7634 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7627 | Intermediate Similarity | NPD1247 | Approved |
0.7617 | Intermediate Similarity | NPD7698 | Approved |
0.7617 | Intermediate Similarity | NPD7697 | Approved |
0.7617 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7614 | Intermediate Similarity | NPD6234 | Discontinued |
0.7605 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7593 | Intermediate Similarity | NPD1240 | Approved |
0.759 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.759 | Intermediate Similarity | NPD7584 | Approved |
0.7551 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7542 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7541 | Intermediate Similarity | NPD7240 | Approved |
0.7529 | Intermediate Similarity | NPD37 | Approved |
0.75 | Intermediate Similarity | NPD3750 | Approved |
0.75 | Intermediate Similarity | NPD4966 | Approved |
0.75 | Intermediate Similarity | NPD4965 | Approved |
0.75 | Intermediate Similarity | NPD4967 | Phase 2 |
0.75 | Intermediate Similarity | NPD1607 | Approved |
0.7487 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7487 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7487 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7485 | Intermediate Similarity | NPD943 | Approved |
0.7475 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7475 | Intermediate Similarity | NPD7874 | Approved |
0.7474 | Intermediate Similarity | NPD6535 | Approved |
0.7474 | Intermediate Similarity | NPD6534 | Approved |
0.7471 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7448 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7448 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7439 | Intermediate Similarity | NPD230 | Phase 1 |
0.7439 | Intermediate Similarity | NPD1933 | Approved |
0.7437 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7437 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7407 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7401 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7398 | Intermediate Similarity | NPD8319 | Approved |
0.7398 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7396 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7391 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7365 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7362 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.736 | Intermediate Similarity | NPD3749 | Approved |
0.735 | Intermediate Similarity | NPD7801 | Approved |
0.7305 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7296 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7262 | Intermediate Similarity | NPD2935 | Discontinued |
0.7249 | Intermediate Similarity | NPD8150 | Discontinued |
0.7249 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7235 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7229 | Intermediate Similarity | NPD447 | Suspended |
0.7225 | Intermediate Similarity | NPD2533 | Approved |
0.7225 | Intermediate Similarity | NPD2534 | Approved |
0.7225 | Intermediate Similarity | NPD2532 | Approved |
0.7213 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD3748 | Approved |
0.72 | Intermediate Similarity | NPD7585 | Approved |
0.7159 | Intermediate Similarity | NPD7458 | Discontinued |
0.7152 | Intermediate Similarity | NPD6798 | Discontinued |
0.715 | Intermediate Similarity | NPD7583 | Approved |
0.7143 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD920 | Approved |
0.7135 | Intermediate Similarity | NPD2800 | Approved |
0.7129 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7128 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7125 | Intermediate Similarity | NPD1091 | Approved |
0.7115 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7113 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7113 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7112 | Intermediate Similarity | NPD5953 | Discontinued |
0.7108 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7107 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7101 | Intermediate Similarity | NPD7033 | Discontinued |
0.7085 | Intermediate Similarity | NPD7680 | Approved |
0.7069 | Intermediate Similarity | NPD7390 | Discontinued |
0.7062 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7062 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7062 | Intermediate Similarity | NPD3226 | Approved |
0.7059 | Intermediate Similarity | NPD6100 | Approved |
0.7059 | Intermediate Similarity | NPD6099 | Approved |
0.7039 | Intermediate Similarity | NPD6844 | Discontinued |
0.7035 | Intermediate Similarity | NPD6674 | Discontinued |
0.7035 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7035 | Intermediate Similarity | NPD1243 | Approved |
0.703 | Intermediate Similarity | NPD6832 | Phase 2 |
0.703 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7029 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7024 | Intermediate Similarity | NPD6355 | Discontinued |
0.7012 | Intermediate Similarity | NPD2798 | Approved |
0.7011 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7005 | Intermediate Similarity | NPD7286 | Phase 2 |
0.6982 | Remote Similarity | NPD6651 | Approved |
0.697 | Remote Similarity | NPD9494 | Approved |
0.6951 | Remote Similarity | NPD1203 | Approved |
0.6946 | Remote Similarity | NPD4907 | Clinical (unspecified phase) |
0.6946 | Remote Similarity | NPD2313 | Discontinued |
0.6933 | Remote Similarity | NPD4379 | Clinical (unspecified phase) |
0.6931 | Remote Similarity | NPD7211 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD5124 | Phase 1 |
0.6919 | Remote Similarity | NPD2346 | Discontinued |
0.6919 | Remote Similarity | NPD2344 | Approved |
0.6914 | Remote Similarity | NPD1547 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD2799 | Discontinued |
0.6897 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6875 | Remote Similarity | NPD1548 | Phase 1 |
0.6872 | Remote Similarity | NPD5808 | Clinical (unspecified phase) |
0.6868 | Remote Similarity | NPD5353 | Approved |
0.6864 | Remote Similarity | NPD4060 | Phase 1 |
0.6862 | Remote Similarity | NPD2163 | Approved |
0.6845 | Remote Similarity | NPD3268 | Approved |
0.6845 | Remote Similarity | NPD2403 | Approved |
0.6836 | Remote Similarity | NPD7422 | Clinical (unspecified phase) |
0.6828 | Remote Similarity | NPD5711 | Approved |
0.6828 | Remote Similarity | NPD5710 | Approved |
0.6827 | Remote Similarity | NPD7930 | Approved |
0.681 | Remote Similarity | NPD1610 | Phase 2 |
0.681 | Remote Similarity | NPD422 | Phase 1 |
0.6805 | Remote Similarity | NPD4062 | Phase 3 |
0.6802 | Remote Similarity | NPD1509 | Clinical (unspecified phase) |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.