Molecular Weight:   | 228.04 |
Volume:   | 224.441 |
LogP:   | 2.803 |
LogD:   | 2.591 |
LogS:   | -3.417 |
# Rotatable Bonds:   | 0 |
TPSA:   | 70.67 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.579 |
Synthetic Accessibility Score:   | 2.149 |
Fsp3:   | 0.0 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.804 |
MDCK Permeability:   | 1.1113912478322163e-05 |
Pgp-inhibitor:   | 0.003 |
Pgp-substrate:   | 0.301 |
Human Intestinal Absorption (HIA):   | 0.014 |
20% Bioavailability (F20%):   | 0.484 |
30% Bioavailability (F30%):   | 0.996 |
Blood-Brain-Barrier Penetration (BBB):   | 0.028 |
Plasma Protein Binding (PPB):   | 94.88508605957031% |
Volume Distribution (VD):   | 0.55 |
Pgp-substrate:   | 8.714795112609863% |
CYP1A2-inhibitor:   | 0.987 |
CYP1A2-substrate:   | 0.427 |
CYP2C19-inhibitor:   | 0.497 |
CYP2C19-substrate:   | 0.064 |
CYP2C9-inhibitor:   | 0.551 |
CYP2C9-substrate:   | 0.944 |
CYP2D6-inhibitor:   | 0.814 |
CYP2D6-substrate:   | 0.836 |
CYP3A4-inhibitor:   | 0.59 |
CYP3A4-substrate:   | 0.158 |
Clearance (CL):   | 4.408 |
Half-life (T1/2):   | 0.774 |
hERG Blockers:   | 0.019 |
Human Hepatotoxicity (H-HT):   | 0.111 |
Drug-inuced Liver Injury (DILI):   | 0.921 |
AMES Toxicity:   | 0.744 |
Rat Oral Acute Toxicity:   | 0.135 |
Maximum Recommended Daily Dose:   | 0.412 |
Skin Sensitization:   | 0.933 |
Carcinogencity:   | 0.819 |
Eye Corrosion:   | 0.311 |
Eye Irritation:   | 0.986 |
Respiratory Toxicity:   | 0.192 |
Natural Product ID:   | NPC18457 |
Common Name*:   | 1,7-Dihydroxyxanthone |
IUPAC Name:   | 1,7-dihydroxyxanthen-9-one |
Synonyms:   | 1,7-Dihydroxyxanthone |
Standard InCHIKey:   | KDXFPEKLLFWHMN-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H |
SMILES:   | Oc1ccc2c(c1)c(=O)c1c(o2)cccc1O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL389166 |
PubChem CID:   |
5281631 |
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 |
---|---|---|---|---|---|---|---|---|
NPO5276 | Zanthoxylum decaryi | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/0031-9422(74)80113-5] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1246/bcsj.30.618] |
NPO7811 | Scleronephthya pallida | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10075773] |
NPO6775 | Cistanche salsa | Species | Orobanchaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[10361686] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | root | n.a. |
PMID[14727919] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | bark | n.a. |
PMID[14727919] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | xylem | n.a. |
PMID[14727919] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[14727919] |
NPO11713 | Hypericum scabrum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15568778] |
NPO11713 | Hypericum scabrum | Species | Hypericaceae | Eukaryota | n.a. | Uzbekistan | n.a. |
PMID[15568778] |
NPO29530 | Kaempferia marginata | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16309313] |
NPO25801 | Harungana madagascariensis | Species | Hypericaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[16499321] |
NPO11471 | Garcinia oblongifolia | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16724839] |
NPO20815 | Lindera fruticosa | Species | Lauraceae | Eukaryota | roots | n.a. | n.a. |
PMID[16724860] |
NPO10376 | Arcyria denudata | Species | Trichiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16933891] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | roots | n.a. | n.a. |
PMID[16989524] |
NPO25801 | Harungana madagascariensis | Species | Hypericaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[17352491] |
NPO27743 | Aaptos aaptos | Species | Suberitidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17716892] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18464091] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18558747] |
NPO22503 | Salix matsudana | Species | Salicaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18794770] |
NPO11471 | Garcinia oblongifolia | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19113969] |
NPO28864 | Nauclea officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO29381 | Trichilia rubescens | Species | Meliaceae | Eukaryota | leaves | Kibale National Park, Uganda | 2000-2001 |
PMID[19299148] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | stem bark | Pangradin village, Jasinga, West Java, Indonesia | 2005-AUG |
PMID[19839614] |
NPO20091 | Iotrochota baculifera | Species | Iotrochotidae | Eukaryota | Chinese | n.a. | n.a. |
PMID[20624681] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20817450] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21214226] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21214226] |
NPO3648 | Pittocaulon velatum | Species | Asteraceae | Eukaryota | n.a. | stem | n.a. |
PMID[21661732] |
NPO3648 | Pittocaulon velatum | Species | Asteraceae | Eukaryota | n.a. | root | n.a. |
PMID[21661732] |
NPO32798 | polygala karensium | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22552195] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[22863942] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[24042007] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | pericarp | n.a. |
PMID[24555285] |
NPO11471 | Garcinia oblongifolia | Species | Clusiaceae | Eukaryota | leaves | Bobai, Guangxi Province, China | 2005-Dec |
PMID[24679044] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24717154] |
NPO11471 | Garcinia oblongifolia | Species | Clusiaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[24754786] |
NPO27743 | Aaptos aaptos | Species | Suberitidae | Eukaryota | n.a. | South China Sea | n.a. |
PMID[25211032] |
NPO5259 | Garcinia buchananii | Species | Clusiaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[25625705] |
NPO25801 | Harungana madagascariensis | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26727375] |
NPO11713 | Hypericum scabrum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27280968] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27466882] |
NPO40853 | Garcinia tetrandra | Species | Clusiaceae | Eukaryota | Stem Bark | n.a. | n.a. |
PMID[30978023] |
NPO4055 | Aspergillus unguis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31117521] |
NPO29530 | Kaempferia marginata | Species | Zingiberaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[31873014] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7288442] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7400820] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | fruit hulls | Madras, Tamil Nadu, India | 1993-MAR |
PMID[9213587] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6775 | Cistanche salsa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5276 | Zanthoxylum decaryi | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11161 | Cratoxylum arborescens | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22290 | Garcinia linii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18656 | Iphigenia indica | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21485 | Polygala sibirica | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28864 | Nauclea officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29004 | Ruta pinnata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7839 | Rosa sericea | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29344 | Parabenzoin trilobum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28864 | Nauclea officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4055 | Aspergillus unguis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6775 | Cistanche salsa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28805 | Thymus piperella | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11161 | Cratoxylum arborescens | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25801 | Harungana madagascariensis | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20091 | Iotrochota baculifera | Species | Iotrochotidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21485 | Polygala sibirica | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29004 | Ruta pinnata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20382 | Ramalina paludosa | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27363 | Gynochthodes officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18656 | Iphigenia indica | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5276 | Zanthoxylum decaryi | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7839 | Rosa sericea | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29530 | Kaempferia marginata | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4366 | Hura crepitans | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2646 | Moschus moschiferus | Species | Moschidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22183 | Dryobalanops oblongifolia | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22290 | Garcinia linii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28864 | Nauclea officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21485 | Polygala sibirica | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | 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] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18656 | Iphigenia indica | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7839 | Rosa sericea | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2646 | Moschus moschiferus | Species | Moschidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27363 | Gynochthodes officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21485 | Polygala sibirica | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29225 | Oncoba echinata | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3744 | Polycephalomyces nipponicus | Species | Ophiocordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6714 | Securidaca inappendiculata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29510 | Aulacocephalus temmincki | Species | Serranidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23186 | Verbena bonariensis | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29314 | Mangifera indica | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9298 | Piper wightii | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7811 | Scleronephthya pallida | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7839 | Rosa sericea | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28918 | Ophiolepis superba | Species | Ophiolepididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11161 | Cratoxylum arborescens | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13132 | Genista corsica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29363 | Aconitum nevadense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9157 | Rubrivivax gelatinosus | Species | n.a. | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29047 | Disynaphia halimifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29450 | Streptomyces parvisporogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28805 | Thymus piperella | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25801 | Harungana madagascariensis | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26192 | Cordylanthus kingii | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2646 | Moschus moschiferus | Species | Moschidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15242 | Setosphaeria holmii | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29276 | Juglans nigra | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29154 | Heliotropium floridum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6948 | Davidsoniella virescens | Species | Ceratocystidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20647 | Eugenia myrcianthes | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9741 | Actinopyga agassizi | Species | Holothuriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20458 | Strychnos decussata | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28971 | Bersama yangambiensis | Species | Melianthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8927 | Poria selecta | Species | Coccinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21034 | 0cardia alba | Species | 0cardiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28937 | Heterotheca grandiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29488 | Sophora angustifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4055 | Aspergillus unguis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29292 | Teucrium depressum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3340 | Fridericia chica | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27924 | Serpocaulon triseriale | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10221 | Streptomyces alboniger | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5276 | Zanthoxylum decaryi | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29530 | Kaempferia marginata | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4064 | Halimodendron halodendron | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20773 | Jacobaea persoonii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18516 | Aplysilla spinifera | Species | Darwinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1245 | Eunicella cavolinii | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28845 | Eragrostis viscosa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21601 | Crocus sieberi | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29344 | Parabenzoin trilobum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13818 | Narcissus concolor | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10228 | Ascochyta viciae | Species | Didymellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5259 | Garcinia buchananii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29127 | Cystophora scalaris | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2885 | Erechtites quadridentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17693 | Forcipomyia marksae | Species | Ceratopogonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17772 | Piper nepalense | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28784 | Alseodaphne corneri | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22183 | Dryobalanops oblongifolia | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4366 | Hura crepitans | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9717 | Wibelia divaricata | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29381 | Trichilia rubescens | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6775 | Cistanche salsa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21485 | Polygala sibirica | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11713 | Hypericum scabrum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19688 | Mangifera odorata | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10376 | Arcyria denudata | Species | Trichiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27363 | Gynochthodes officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29189 | Castanopsis sclerophylla | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10056 | Nicotiana sylvestris | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28864 | Nauclea officinalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1366 | Piptothrix areolare | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20897 | Suberites domuncula | Species | Suberitidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4244 | Doodia picta | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20091 | Iotrochota baculifera | Species | Iotrochotidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25981 | Crinipellis scabella | Species | Marasmiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27687 | Peliosanthes sinica | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18656 | Iphigenia indica | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28898 | Grewia mollis | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14855 | Vismia laurentii | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7534 | Leptogorgia sarmentosa | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3707 | Chromatium okenii | Species | Chromatiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29068 | Papilio phorcas | Species | Papilionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8354 | Aster bellidiastrum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16068 | Berberis stolonifera | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1154 | Neomeris annulata | Species | Dasycladaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29400 | Conocephalum japonicum | Species | Conocephalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22290 | Garcinia linii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24931 | Myelochroa aurulenta | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26341 | Trifolium resupinatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27269 | Annona impressivenia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21645 | Mammea americana | Species | Calophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12600 | Trametes cinnabarina | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22503 | Salix matsudana | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11471 | Garcinia oblongifolia | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3648 | Pittocaulon velatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16833 | Nauclea pilosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4992 | Goniothalamus griffithii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29415 | Hovenia acerba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20815 | Lindera fruticosa | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29142 | Kaunia saltensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20382 | Ramalina paludosa | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29242 | Salvia dorrii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29446 | Stevia polycephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28824 | Forsteronia refracta | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13828 | Achillea santolina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27743 | Aaptos aaptos | Species | Suberitidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO95 | Streptomyces ambofaciens | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3449 | Lonicera hypoleuca | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8560 | Aplidium tabascum | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21852 | Montanoa karwinskii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29004 | Ruta pinnata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2812 | Lecanora kukunorensis | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29203 | Gymnocarpium robertianum | Species | Cystopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25216 | Senecio vellereus | 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 |
---|---|---|---|---|---|---|---|---|
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 14500.0 | ug.mL-1 | PMID[447790] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 19500.0 | ug.mL-1 | PMID[447790] |
NPT1214 | Individual Protein | Acyl coenzyme A:cholesterol acyltransferase 1 | Homo sapiens | Inhibition | = | 31.0 | % | PMID[447791] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 13.01 | ug.mL-1 | PMID[447793] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 11.54 | ug.mL-1 | PMID[447793] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 22.45 | ug.mL-1 | PMID[447793] |
NPT493 | Individual Protein | Neuraminidase | Influenza A virus | IC50 | = | 23.54 | ug.mL-1 | PMID[447793] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 200000.0 | nM | PMID[447796] |
NPT659 | Cell Line | SMMC-7721 | Homo sapiens | IC50 | = | 60350.0 | nM | PMID[447796] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 149900.0 | nM | PMID[447797] |
NPT520 | Cell Line | 3T3-L1 | Mus musculus | Activity | = | 0.0 | % | PMID[447798] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447799] |
NPT91 | Cell Line | KB | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447799] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447799] |
NPT139 | Cell Line | HT-29 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447799] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447800] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447800] |
NPT1230 | Organism | Bacillus megaterium | Bacillus megaterium | IZ | = | 9.0 | mm | PMID[447789] |
NPT1230 | Organism | Bacillus megaterium | Bacillus megaterium | IZ | = | 12.0 | mm | PMID[447789] |
NPT1234 | Organism | Chlorella fusca | Chlorella fusca | IZ | = | 10.0 | mm | PMID[447789] |
NPT1231 | Organism | Microbotryum violaceum | Microbotryum violaceum | IZ | = | 12.0 | mm | PMID[447789] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 386000.0 | nM | PMID[447791] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 243.0 | n.a. | PMID[447793] | |
NPT35 | Others | n.a. | EC50 | = | 80200.0 | nM | PMID[447794] | |
NPT35 | Others | n.a. | Activity | = | 1.33 | mmolequiv/mmol | PMID[447794] | |
NPT35 | Others | n.a. | Activity | = | 0.4 | mmolequiv/mmol | PMID[447794] | |
NPT35 | Others | n.a. | Activity | = | 2.95 | mmolequiv/mmol | PMID[447794] | |
NPT35 | Others | n.a. | Activity | = | 2.43 | mmolequiv/mmol | PMID[447794] | |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Retention_time | = | 40.4 | min | PMID[447795] |
NPT20985 | CELL-LINE | MCF7-ADR | Homo sapiens | IC50 | > | 200000.0 | nM | PMID[447796] |
NPT617 | Organism | Danio rerio | Danio rerio | Activity | = | 0.0 | % | PMID[447798] |
NPT20987 | CELL-LINE | HeLa S3 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[447799] |
NPT2 | Others | Unspecified | Inhibition | = | 38.07 | % | PMID[447801] | |
NPT2 | Others | Unspecified | Inhibition | = | 39.1 | % | PMID[447801] | |
NPT741 | Individual Protein | Tyrosinase | Homo sapiens | IC50 | = | 4520.0 | nM | PMID[447801] |
NPT741 | Individual Protein | Tyrosinase | Homo sapiens | Inhibition | = | 99.59 | % | PMID[447801] |
☑ 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 NPC18457 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
0.9851 | High Similarity | NPC145673 |
0.9706 | High Similarity | NPC159855 |
0.9706 | High Similarity | NPC169479 |
0.9429 | High Similarity | NPC46941 |
0.9394 | High Similarity | NPC141549 |
0.9362 | High Similarity | NPC186397 |
0.9362 | High Similarity | NPC37135 |
0.9318 | High Similarity | NPC278787 |
0.9296 | High Similarity | NPC294502 |
0.9296 | High Similarity | NPC200221 |
0.9296 | High Similarity | NPC223988 |
0.9296 | High Similarity | NPC266499 |
0.9231 | High Similarity | NPC120105 |
0.9231 | High Similarity | NPC101957 |
0.9225 | High Similarity | NPC194856 |
0.9225 | High Similarity | NPC276930 |
0.9214 | High Similarity | NPC59551 |
0.9191 | High Similarity | NPC9985 |
0.9191 | High Similarity | NPC239495 |
0.9167 | High Similarity | NPC149614 |
0.9167 | High Similarity | NPC251110 |
0.9155 | High Similarity | NPC207729 |
0.9149 | High Similarity | NPC469764 |
0.9137 | High Similarity | NPC182421 |
0.9111 | High Similarity | NPC128216 |
0.9104 | High Similarity | NPC137264 |
0.9103 | High Similarity | NPC75069 |
0.9098 | High Similarity | NPC197425 |
0.9097 | High Similarity | NPC227122 |
0.9097 | High Similarity | NPC62042 |
0.9097 | High Similarity | NPC179183 |
0.9097 | High Similarity | NPC248102 |
0.9097 | High Similarity | NPC61620 |
0.9091 | High Similarity | NPC118726 |
0.9091 | High Similarity | NPC12367 |
0.9085 | High Similarity | NPC469758 |
0.9085 | High Similarity | NPC209278 |
0.9041 | High Similarity | NPC271779 |
0.9041 | High Similarity | NPC292214 |
0.9041 | High Similarity | NPC88645 |
0.9041 | High Similarity | NPC206238 |
0.9041 | High Similarity | NPC167091 |
0.9037 | High Similarity | NPC113006 |
0.9034 | High Similarity | NPC204515 |
0.9034 | High Similarity | NPC117579 |
0.903 | High Similarity | NPC7569 |
0.903 | High Similarity | NPC39753 |
0.903 | High Similarity | NPC115998 |
0.9028 | High Similarity | NPC70764 |
0.9021 | High Similarity | NPC239312 |
0.9021 | High Similarity | NPC275772 |
0.9021 | High Similarity | NPC71055 |
0.9021 | High Similarity | NPC130230 |
0.9014 | High Similarity | NPC184649 |
0.9014 | High Similarity | NPC98926 |
0.9014 | High Similarity | NPC155144 |
0.9014 | High Similarity | NPC303185 |
0.9007 | High Similarity | NPC1534 |
0.9007 | High Similarity | NPC73028 |
0.9 | High Similarity | NPC275734 |
0.8993 | High Similarity | NPC472460 |
0.8993 | High Similarity | NPC329225 |
0.8993 | High Similarity | NPC147686 |
0.8978 | High Similarity | NPC248872 |
0.8978 | High Similarity | NPC172262 |
0.8973 | High Similarity | NPC281272 |
0.8973 | High Similarity | NPC39007 |
0.8973 | High Similarity | NPC180234 |
0.8973 | High Similarity | NPC199100 |
0.8973 | High Similarity | NPC120537 |
0.8973 | High Similarity | NPC474843 |
0.8973 | High Similarity | NPC161277 |
0.8973 | High Similarity | NPC101996 |
0.8966 | High Similarity | NPC45873 |
0.8966 | High Similarity | NPC470107 |
0.8958 | High Similarity | NPC272721 |
0.8958 | High Similarity | NPC5537 |
0.8958 | High Similarity | NPC43669 |
0.8958 | High Similarity | NPC196277 |
0.8951 | High Similarity | NPC196114 |
0.8951 | High Similarity | NPC299011 |
0.8944 | High Similarity | NPC113770 |
0.8929 | High Similarity | NPC261234 |
0.8929 | High Similarity | NPC316480 |
0.8921 | High Similarity | NPC243083 |
0.8921 | High Similarity | NPC287246 |
0.8921 | High Similarity | NPC212767 |
0.8921 | High Similarity | NPC228661 |
0.8921 | High Similarity | NPC107586 |
0.8921 | High Similarity | NPC290291 |
0.8921 | High Similarity | NPC296490 |
0.8921 | High Similarity | NPC32441 |
0.8921 | High Similarity | NPC275055 |
0.8921 | High Similarity | NPC12296 |
0.8921 | High Similarity | NPC13768 |
0.8921 | High Similarity | NPC299379 |
0.8921 | High Similarity | NPC84585 |
0.8921 | High Similarity | NPC79943 |
0.8921 | High Similarity | NPC476480 |
0.8921 | High Similarity | NPC295261 |
0.8912 | High Similarity | NPC472915 |
0.8912 | High Similarity | NPC178964 |
0.8912 | High Similarity | NPC135522 |
0.8912 | High Similarity | NPC95842 |
0.8912 | High Similarity | NPC280530 |
0.8905 | High Similarity | NPC57601 |
0.8905 | High Similarity | NPC274121 |
0.8905 | High Similarity | NPC50898 |
0.8905 | High Similarity | NPC213216 |
0.8905 | High Similarity | NPC78540 |
0.8904 | High Similarity | NPC171010 |
0.8904 | High Similarity | NPC202157 |
0.8904 | High Similarity | NPC39819 |
0.8904 | High Similarity | NPC475076 |
0.8897 | High Similarity | NPC1612 |
0.8897 | High Similarity | NPC195351 |
0.8897 | High Similarity | NPC216318 |
0.8897 | High Similarity | NPC296197 |
0.8897 | High Similarity | NPC183959 |
0.8897 | High Similarity | NPC17286 |
0.8897 | High Similarity | NPC259713 |
0.8889 | High Similarity | NPC77378 |
0.8881 | High Similarity | NPC70136 |
0.8881 | High Similarity | NPC311144 |
0.8873 | High Similarity | NPC144499 |
0.8873 | High Similarity | NPC202981 |
0.8873 | High Similarity | NPC310340 |
0.8865 | High Similarity | NPC69769 |
0.8859 | High Similarity | NPC181960 |
0.8859 | High Similarity | NPC99597 |
0.8859 | High Similarity | NPC210084 |
0.8857 | High Similarity | NPC188947 |
0.8857 | High Similarity | NPC280284 |
0.8857 | High Similarity | NPC99333 |
0.8857 | High Similarity | NPC118813 |
0.8851 | High Similarity | NPC37392 |
0.8851 | High Similarity | NPC472909 |
0.8851 | High Similarity | NPC2928 |
0.8851 | High Similarity | NPC113906 |
0.8849 | High Similarity | NPC193792 |
0.8849 | High Similarity | NPC116775 |
0.8849 | High Similarity | NPC87545 |
0.8849 | High Similarity | NPC256042 |
0.8849 | High Similarity | NPC281917 |
0.8849 | High Similarity | NPC216361 |
0.8849 | High Similarity | NPC187432 |
0.8849 | High Similarity | NPC235428 |
0.8836 | High Similarity | NPC37348 |
0.8836 | High Similarity | NPC77858 |
0.8836 | High Similarity | NPC29231 |
0.8836 | High Similarity | NPC306821 |
0.8836 | High Similarity | NPC184136 |
0.8828 | High Similarity | NPC294852 |
0.8828 | High Similarity | NPC39195 |
0.8828 | High Similarity | NPC321011 |
0.8828 | High Similarity | NPC218569 |
0.8828 | High Similarity | NPC188679 |
0.8828 | High Similarity | NPC218490 |
0.8819 | High Similarity | NPC290133 |
0.8819 | High Similarity | NPC24136 |
0.8819 | High Similarity | NPC187282 |
0.8819 | High Similarity | NPC231013 |
0.8811 | High Similarity | NPC166138 |
0.8811 | High Similarity | NPC18585 |
0.8811 | High Similarity | NPC106985 |
0.8811 | High Similarity | NPC279121 |
0.8803 | High Similarity | NPC3188 |
0.88 | High Similarity | NPC172770 |
0.88 | High Similarity | NPC185258 |
0.8794 | High Similarity | NPC225153 |
0.8794 | High Similarity | NPC20709 |
0.8794 | High Similarity | NPC150648 |
0.8794 | High Similarity | NPC274784 |
0.8794 | High Similarity | NPC329203 |
0.8794 | High Similarity | NPC265871 |
0.8794 | High Similarity | NPC222342 |
0.8794 | High Similarity | NPC310135 |
0.8792 | High Similarity | NPC255106 |
0.8792 | High Similarity | NPC201837 |
0.8792 | High Similarity | NPC68093 |
0.8792 | High Similarity | NPC472916 |
0.8792 | High Similarity | NPC235165 |
0.8792 | High Similarity | NPC138243 |
0.8792 | High Similarity | NPC191146 |
0.8786 | High Similarity | NPC250266 |
0.8786 | High Similarity | NPC266597 |
0.8784 | High Similarity | NPC280937 |
0.8784 | High Similarity | NPC89474 |
0.8777 | High Similarity | NPC234560 |
0.8777 | High Similarity | NPC39426 |
0.8776 | High Similarity | NPC308451 |
0.8776 | High Similarity | NPC208043 |
0.8776 | High Similarity | NPC225731 |
0.8776 | High Similarity | NPC226973 |
0.8767 | High Similarity | NPC105512 |
0.8767 | High Similarity | NPC10027 |
0.8767 | High Similarity | NPC65775 |
0.8759 | High Similarity | NPC51443 |
0.8759 | High Similarity | NPC74881 |
0.8759 | High Similarity | NPC95864 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC18457 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.8993 | High Similarity | NPD1549 | Phase 2 |
0.8921 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8921 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8811 | High Similarity | NPD1511 | Approved |
0.8777 | High Similarity | NPD1510 | Phase 2 |
0.869 | High Similarity | NPD1512 | Approved |
0.8658 | High Similarity | NPD2801 | Approved |
0.8623 | High Similarity | NPD1240 | Approved |
0.8621 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8591 | High Similarity | NPD1934 | Approved |
0.8582 | High Similarity | NPD1551 | Phase 2 |
0.8533 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.85 | High Similarity | NPD1607 | Approved |
0.8477 | Intermediate Similarity | NPD5402 | Approved |
0.8472 | Intermediate Similarity | NPD3750 | Approved |
0.8382 | Intermediate Similarity | NPD1203 | Approved |
0.8367 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8345 | Intermediate Similarity | NPD2313 | Discontinued |
0.8333 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8322 | Intermediate Similarity | NPD2796 | Approved |
0.8322 | Intermediate Similarity | NPD2935 | Discontinued |
0.8289 | Intermediate Similarity | NPD7819 | Suspended |
0.8264 | Intermediate Similarity | NPD2346 | Discontinued |
0.8247 | Intermediate Similarity | NPD3749 | Approved |
0.8247 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8222 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.8182 | Intermediate Similarity | NPD3882 | Suspended |
0.8158 | Intermediate Similarity | NPD7411 | Suspended |
0.8146 | Intermediate Similarity | NPD3226 | Approved |
0.8141 | Intermediate Similarity | NPD5494 | Approved |
0.8129 | Intermediate Similarity | NPD7075 | Discontinued |
0.8125 | Intermediate Similarity | NPD3748 | Approved |
0.8117 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8099 | Intermediate Similarity | NPD943 | Approved |
0.8095 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.8082 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8065 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8063 | Intermediate Similarity | NPD3818 | Discontinued |
0.8052 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.805 | Intermediate Similarity | NPD6166 | Phase 2 |
0.805 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.805 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8042 | Intermediate Similarity | NPD447 | Suspended |
0.8029 | Intermediate Similarity | NPD9717 | Approved |
0.8027 | Intermediate Similarity | NPD2800 | Approved |
0.8013 | Intermediate Similarity | NPD5403 | Approved |
0.8 | Intermediate Similarity | NPD5401 | Approved |
0.7986 | Intermediate Similarity | NPD1470 | Approved |
0.7975 | Intermediate Similarity | NPD6959 | Discontinued |
0.7973 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7949 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7945 | Intermediate Similarity | NPD6099 | Approved |
0.7945 | Intermediate Similarity | NPD6100 | Approved |
0.7943 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7935 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7933 | Intermediate Similarity | NPD6799 | Approved |
0.7927 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7891 | Intermediate Similarity | NPD2344 | Approved |
0.7885 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7877 | Intermediate Similarity | NPD2799 | Discontinued |
0.7877 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7872 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7866 | Intermediate Similarity | NPD6559 | Discontinued |
0.7853 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7832 | Intermediate Similarity | NPD411 | Approved |
0.7826 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7826 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7826 | Intermediate Similarity | NPD1201 | Approved |
0.7801 | Intermediate Similarity | NPD2798 | Approved |
0.7793 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7791 | Intermediate Similarity | NPD7054 | Approved |
0.7785 | Intermediate Similarity | NPD1243 | Approved |
0.7778 | Intermediate Similarity | NPD920 | Approved |
0.7763 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7756 | Intermediate Similarity | NPD6844 | Discontinued |
0.7756 | Intermediate Similarity | NPD6801 | Discontinued |
0.7755 | Intermediate Similarity | NPD4308 | Phase 3 |
0.775 | Intermediate Similarity | NPD1247 | Approved |
0.7744 | Intermediate Similarity | NPD7472 | Approved |
0.7742 | Intermediate Similarity | NPD6599 | Discontinued |
0.7724 | Intermediate Similarity | NPD1613 | Approved |
0.7724 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7702 | Intermediate Similarity | NPD6232 | Discontinued |
0.7697 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7692 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7683 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7683 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7682 | Intermediate Similarity | NPD2309 | Approved |
0.7669 | Intermediate Similarity | NPD7473 | Discontinued |
0.7667 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7664 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7651 | Intermediate Similarity | NPD7251 | Discontinued |
0.7647 | Intermediate Similarity | NPD2534 | Approved |
0.7647 | Intermediate Similarity | NPD2533 | Approved |
0.7647 | Intermediate Similarity | NPD2532 | Approved |
0.7643 | Intermediate Similarity | NPD1608 | Approved |
0.7639 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7632 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7606 | Intermediate Similarity | NPD2797 | Approved |
0.7605 | Intermediate Similarity | NPD7808 | Phase 3 |
0.759 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7589 | Intermediate Similarity | NPD4749 | Approved |
0.7586 | Intermediate Similarity | NPD3268 | Approved |
0.7586 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7571 | Intermediate Similarity | NPD422 | Phase 1 |
0.7569 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7551 | Intermediate Similarity | NPD1933 | Approved |
0.7535 | Intermediate Similarity | NPD3225 | Approved |
0.7518 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7518 | Intermediate Similarity | NPD9493 | Approved |
0.7518 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
0.7517 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD3751 | Discontinued |
0.75 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7485 | Intermediate Similarity | NPD5953 | Discontinued |
0.7483 | Intermediate Similarity | NPD4307 | Phase 2 |
0.747 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7466 | Intermediate Similarity | NPD3764 | Approved |
0.7466 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7456 | Intermediate Similarity | NPD8313 | Approved |
0.7456 | Intermediate Similarity | NPD8312 | Approved |
0.7452 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7447 | Intermediate Similarity | NPD1535 | Discovery |
0.7445 | Intermediate Similarity | NPD6671 | Approved |
0.7439 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7438 | Intermediate Similarity | NPD4288 | Approved |
0.7432 | Intermediate Similarity | NPD230 | Phase 1 |
0.7431 | Intermediate Similarity | NPD1019 | Discontinued |
0.7429 | Intermediate Similarity | NPD17 | Approved |
0.7419 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7407 | Intermediate Similarity | NPD919 | Approved |
0.7383 | Intermediate Similarity | NPD6651 | Approved |
0.7361 | Intermediate Similarity | NPD3267 | Approved |
0.7361 | Intermediate Similarity | NPD3266 | Approved |
0.7356 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7355 | Intermediate Similarity | NPD7390 | Discontinued |
0.7347 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7303 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7303 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7294 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7285 | Intermediate Similarity | NPD7033 | Discontinued |
0.7278 | Intermediate Similarity | NPD1653 | Approved |
0.7273 | Intermediate Similarity | NPD3787 | Discontinued |
0.7273 | Intermediate Similarity | NPD4628 | Phase 3 |
0.725 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD4287 | Approved |
0.7241 | Intermediate Similarity | NPD1164 | Approved |
0.7237 | Intermediate Similarity | NPD5404 | Approved |
0.7237 | Intermediate Similarity | NPD5405 | Approved |
0.7237 | Intermediate Similarity | NPD5406 | Approved |
0.7237 | Intermediate Similarity | NPD5408 | Approved |
0.723 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7215 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7185 | Intermediate Similarity | NPD9266 | Approved |
0.7185 | Intermediate Similarity | NPD74 | Approved |
0.7174 | Intermediate Similarity | NPD1241 | Discontinued |
0.7169 | Intermediate Similarity | NPD5710 | Approved |
0.7169 | Intermediate Similarity | NPD5711 | Approved |
0.7164 | Intermediate Similarity | NPD968 | Approved |
0.7133 | Intermediate Similarity | NPD3496 | Discontinued |
0.7117 | Intermediate Similarity | NPD2296 | Approved |
0.7111 | Intermediate Similarity | NPD9267 | Approved |
0.7111 | Intermediate Similarity | NPD9264 | Approved |
0.7111 | Intermediate Similarity | NPD9263 | Approved |
0.7101 | Intermediate Similarity | NPD5940 | Clinical (unspecified phase) |
0.7079 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7079 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7072 | Intermediate Similarity | NPD6777 | Approved |
0.7072 | Intermediate Similarity | NPD6782 | Approved |
0.7072 | Intermediate Similarity | NPD6779 | Approved |
0.7072 | Intermediate Similarity | NPD6778 | Approved |
0.7072 | Intermediate Similarity | NPD6781 | Approved |
0.7072 | Intermediate Similarity | NPD6780 | Approved |
0.7072 | Intermediate Similarity | NPD6776 | Approved |
0.7072 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7047 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7045 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7042 | Intermediate Similarity | NPD9545 | Approved |
0.7034 | Intermediate Similarity | NPD9269 | Phase 2 |
0.703 | Intermediate Similarity | NPD6971 | Discontinued |
0.7 | Intermediate Similarity | NPD1699 | Clinical (unspecified phase) |
0.6995 | Remote Similarity | NPD6823 | Phase 2 |
0.6993 | Remote Similarity | NPD9268 | Approved |
0.6987 | Remote Similarity | NPD2654 | Approved |
0.6982 | Remote Similarity | NPD7784 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD4662 | Approved |
0.6981 | Remote Similarity | NPD4661 | Approved |
0.6977 | Remote Similarity | NPD1252 | Clinical (unspecified phase) |
0.6975 | Remote Similarity | NPD6585 | Discontinued |
0.6974 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6974 | Remote Similarity | NPD5124 | Phase 1 |
0.6966 | Remote Similarity | NPD1611 | Approved |
0.6964 | Remote Similarity | NPD7229 | Phase 3 |
0.6957 | Remote Similarity | NPD7698 | Approved |
0.6957 | Remote Similarity | NPD7435 | Discontinued |
0.6957 | Remote Similarity | NPD7697 | Approved |
0.6957 | Remote Similarity | NPD2370 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD7696 | Phase 3 |
0.6954 | Remote Similarity | NPD6233 | Phase 2 |
0.6944 | Remote Similarity | NPD1778 | 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.