Structure

Physi-Chem Properties

Molecular Weight:  228.08
Volume:  241.503
LogP:  2.596
LogD:  3.278
LogS:  -3.677
# Rotatable Bonds:  3
TPSA:  39.44
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.81
Synthetic Accessibility Score:  2.133
Fsp3:  0.071
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.775
MDCK Permeability:  1.3845443390891887e-05
Pgp-inhibitor:  0.992
Pgp-substrate:  0.015
Human Intestinal Absorption (HIA):  0.014
20% Bioavailability (F20%):  0.955
30% Bioavailability (F30%):  0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.224
Plasma Protein Binding (PPB):  95.08350372314453%
Volume Distribution (VD):  0.614
Pgp-substrate:  3.2902424335479736%

ADMET: Metabolism

CYP1A2-inhibitor:  0.984
CYP1A2-substrate:  0.936
CYP2C19-inhibitor:  0.852
CYP2C19-substrate:  0.075
CYP2C9-inhibitor:  0.312
CYP2C9-substrate:  0.903
CYP2D6-inhibitor:  0.122
CYP2D6-substrate:  0.88
CYP3A4-inhibitor:  0.203
CYP3A4-substrate:  0.268

ADMET: Excretion

Clearance (CL):  9.192
Half-life (T1/2):  0.53

ADMET: Toxicity

hERG Blockers:  0.288
Human Hepatotoxicity (H-HT):  0.192
Drug-inuced Liver Injury (DILI):  0.907
AMES Toxicity:  0.12
Rat Oral Acute Toxicity:  0.047
Maximum Recommended Daily Dose:  0.478
Skin Sensitization:  0.443
Carcinogencity:  0.68
Eye Corrosion:  0.484
Eye Irritation:  0.987
Respiratory Toxicity:  0.103

Download Data

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC99240

Natural Product ID:  NPC99240
Common Name*:   Desmethoxyyangonin
IUPAC Name:   4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one
Synonyms:   5,6-Dehydrokawain; 5,6-Dehydrokawin; Desmethoxyyangonin
Standard InCHIKey:  DKKJNZYHGRUXBS-BQYQJAHWSA-N
Standard InCHI:  InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+
SMILES:  COc1cc(/C=C/c2ccccc2)oc(=O)c1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL254218
PubChem CID:   5273621
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0001761] Kavalactones

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. root n.a. PMID[10514313]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota roots n.a. n.a. PMID[10514313]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds Mengha, Yunnan Province, China 1991-Aug PMID[11277741]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds n.a. n.a. PMID[11325233]
NPO27986 Lonchocarpus chiricanus Species Fabaceae Eukaryota Root barks n.a. n.a. PMID[11421729]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota Seeds n.a. n.a. PMID[11430002]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota roots n.a. n.a. PMID[11575962]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. PMID[11830162]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. PMID[12809361]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[15730265]
NPO27695 Centaurea sonchifolia Species n.a. n.a. n.a. n.a. n.a. PMID[1624943]
NPO27600 Boesenbergia pandurata Species Zingiberaceae Eukaryota rhizomes Pindaya Township, Shan State, Myanmar 2004-NOV PMID[17896818]
NPO26193 Piper methysticum Species Piperaceae Eukaryota root n.a. n.a. PMID[25597012]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Johor, Malaysia PMID[26399961]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Kelantan, Malaysia PMID[26399961]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota Flowers Pahang, Malaysia PMID[26399961]
NPO6316 Abies balsamea Species Pinaceae Eukaryota Oleoresin n.a. n.a. PMID[26592897]
NPO27600 Boesenbergia pandurata Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[27508308]
NPO27600 Boesenbergia pandurata Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[28099006]
NPO23434 Fissistigma latifolium Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[29160716]
NPO19745 Esox lucius Species Esocidae Eukaryota n.a. n.a. n.a. PMID[3349210]
NPO28159 Rubia akane Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[8176404]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9461664]
NPO6316 Abies balsamea Species Pinaceae Eukaryota n.a. whole plant n.a. Database[Article]
NPO19745 Esox lucius Species Esocidae Eukaryota n.a. n.a. Database[FooDB]
NPO19745 Esox lucius Species Esocidae Eukaryota n.a. n.a. Database[FooDB]
NPO6316 Abies balsamea Species Pinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30081 Alpinia speciosa Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30081 Alpinia speciosa Species Staphylinidae Eukaryota n.a. n.a. n.a. PMID[Nippon Kogaku Zasshi, 91, (1970), 762]
NPO27397 Drymaria cordata Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6316 Abies balsamea Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1635 Didymocarpus pedicellata Species Gesneriaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23156 Maclura cochinchinensis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27882 Boswellia ovalifoliolata Species Burseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO30081 Alpinia speciosa Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28159 Rubia akane Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25499 Campanula choziatowskyi Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27816 Pterocaulon serrulatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26342 Dialium excelsum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27613 Helleborus macranthus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26193 Piper methysticum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17337 Centaurea scoparia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26553 Lemonia spectabilis Species Lemoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16298 Quercus marilandica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27637 Heliotropium scabrum Species Heliotropiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28044 Erythrina hypaphorus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28313 Mentzelia decapetala Species Loasaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25835 Parmotrema nilgherrense Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8961 Bethencourtia palmensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16156 Mucuna holtonii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28206 Aniba santalodora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19745 Esox lucius Species Esocidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27397 Drymaria cordata Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27702 Matricaria sabulosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5970.1 Petunia axillaris subsp. parodii Subspecies Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28083 Salvia lavanduloides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1373 Pulsatilla chinensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9354 Lepechinia urbanii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11849 Cynoglossum macrostylum Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23156 Maclura cochinchinensis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26321 Salvia patens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27854 Sphaeria rousseliana n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO27695 Centaurea sonchifolia Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO27506 Orgyia pseudotsugata Species Lymantriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1184 Colchicum filifolium Species Colchicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27600 Boesenbergia pandurata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27642 Podocarpus dacrydioides Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21807 Lindera umbellata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27057 Matsucoccus josephi Species Margarodidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28003 Astragalus circassicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28159 Rubia akane Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4164 Salvia virgata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27145 Euphorbia hylonoma Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1635 Didymocarpus pedicellata Species Gesneriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19383 Lactarius mitissimus Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27916 Hardenbergia violacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26476 Preussia terricola Species Sporormiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27614 Salix rosmarinifolia Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28289 Nepytia freemani Species Geometridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27882 Boswellia ovalifoliolata Species Burseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28385 Iris kashmiriana Species Tarachodidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23434 Fissistigma latifolium Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28426 Etmopterus spinax Species Etmopteridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27455 Dysidea fragilis Species Dysideidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28412 Amorphophallus konjac Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27338 Senecio platyphylloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5878 Etlingera elatior Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27986 Lonchocarpus chiricanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2030 Mimosa pigra Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27234 Thalassiosira weissflogii Species Thalassiosiraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28063 Beilschmiedia madang Species Lauraceae 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].

  NP Quantity Composition/Concentration

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].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 2825.3 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 31700.2 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 63777.8 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 50660.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 11247.7 nM PubChem BioAssay data set
NPT461 Cell Line PANC-1 Homo sapiens PC100 > 256.0 uM PMID[491174]
NPT453 Cell Line HT-1080 Homo sapiens ED50 > 100.0 uM PMID[491175]
NPT3892 Individual Protein Tumor necrosis factor receptor superfamily member 10B Homo sapiens FC = 2.5 n.a. PMID[491178]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 11220.2 nM PMID[491179]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 12589.3 nM PMID[491179]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 15848.9 nM PMID[491179]
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency n.a. 25118.9 nM PMID[491179]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 28183.8 nM PMID[491179]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 14125.4 nM PMID[491179]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 12589.3 nM PMID[491179]
NPT839 Cell Line L6 Rattus norvegicus IC50 = 160000.0 nM PMID[491180]
NPT155 Individual Protein Aryl hydrocarbon receptor Homo sapiens Potency n.a. 7079.5 nM PMID[491179]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 37578.0 nM PMID[491179]
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency n.a. 44668.4 nM PMID[491179]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 1496.0 nM PMID[491179]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = -0.87 % PMID[491182]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 1883.4 nM PMID[491179]
NPT2 Others Unspecified Potency n.a. 2518 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 16020.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 70968 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 224.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 893.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 35864.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63777.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 7096.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 502.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 802.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 563.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1002.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1782.6 nM PubChem BioAssay data set
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. ED50 > 100.0 uM PMID[491175]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 48.9 % PMID[491176]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 43.8 % PMID[491176]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 100.0 % PMID[491176]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 33.3 % PMID[491176]
NPT2 Others Unspecified IC50 = 33.0 ug.mL-1 PMID[491177]
NPT27 Others Unspecified IC50 = 173.0 ug.mL-1 PMID[491177]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 8912.5 nM PMID[491179]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 31622.8 nM PMID[491179]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 440000.0 nM PMID[491180]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 120000.0 nM PMID[491180]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 64000.0 nM PMID[491180]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 190000.0 nM PMID[491180]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 13000.0 nM PMID[491180]
NPT2 Others Unspecified Ratio IC50 = 12.0 n.a. PMID[491180]
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -0.13 % PMID[491182]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 59.9 % PMID[491183]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 31.7 % PMID[491183]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 60.0 % PMID[491183]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 43.3 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 63.3 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 50.3 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 82.4 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 74.9 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 59.2 % PMID[491183]
NPT364 Organism Lactuca sativa Lactuca sativa Inhibition = 48.1 % PMID[491183]
NPT2567 Organism Trichoderma viride Hypocrea rufa GI = 0.0 % PMID[491183]
NPT637 Organism Fusarium oxysporum Fusarium oxysporum GI = 24.6 % PMID[491183]
NPT637 Organism Fusarium oxysporum Fusarium oxysporum GI = 11.6 % PMID[491183]
NPT2600 Organism Fusarium solani Fusarium solani GI = 33.9 % PMID[491183]
NPT2600 Organism Fusarium solani Fusarium solani GI = 27.4 % PMID[491183]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides GI = 22.2 % PMID[491183]
NPT562 Organism Colletotrichum gloeosporioides Colletotrichum gloeosporioides GI = 0.0 % PMID[491183]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 51.3 % PMID[491183]
NPT117 Organism Echinochloa crus-galli Echinochloa crus-galli Inhibition = 46.4 % PMID[491183]
NPT722 Organism Athelia rolfsii Athelia rolfsii GI = 54.0 % PMID[491184]
NPT722 Organism Athelia rolfsii Athelia rolfsii GI = 0.0 % PMID[491184]
NPT723 Organism Pythium Pythium GI = 86.0 % PMID[491184]
NPT723 Organism Pythium Pythium GI = 42.0 % PMID[491184]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 4.0 ug.mL-1 PMID[491185]
NPT610 Others Molecular identity unknown Potency n.a. 7943.3 nM PMID[491179]
NPT610 Others Molecular identity unknown Potency n.a. 74978.0 nM PMID[491179]
NPT21334 CELL-LINE MC3T3-E1 Mus musculus FC = 1.25 n.a. PMID[491186]
NPT21334 CELL-LINE MC3T3-E1 Mus musculus FC = 0.85 n.a. PMID[491186]
NPT22036 CELL-LINE HL Homo sapiens Activity = 89.8 % PMID[491187]
NPT5310 Organism Chlamydophila pneumoniae Chlamydophila pneumoniae Inhibition = 35.7 % PMID[491187]
NPT21616 PROTEIN-PROTEIN INTERACTION Bcl-xL/BAK Homo sapiens Ki > 23000.0 nM PMID[491188]
NPT21617 PROTEIN-PROTEIN INTERACTION Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist Homo sapiens Ki > 33000.0 nM PMID[491188]

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC99240 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
0.962 High Similarity NPC53299
0.961 High Similarity NPC71795
0.9383 High Similarity NPC169050
0.9383 High Similarity NPC96625
0.9383 High Similarity NPC286608
0.9125 High Similarity NPC324835
0.9125 High Similarity NPC308619
0.9125 High Similarity NPC127491
0.9114 High Similarity NPC89950
0.9103 High Similarity NPC78517
0.9103 High Similarity NPC167577
0.9091 High Similarity NPC287790
0.9091 High Similarity NPC3672
0.8974 High Similarity NPC176228
0.8961 High Similarity NPC175393
0.8875 High Similarity NPC303245
0.8736 High Similarity NPC23453
0.8659 High Similarity NPC243289
0.8659 High Similarity NPC208183
0.8352 Intermediate Similarity NPC135951
0.8352 Intermediate Similarity NPC154517
0.8295 Intermediate Similarity NPC472319
0.8261 Intermediate Similarity NPC80115
0.8202 Intermediate Similarity NPC77273
0.8125 Intermediate Similarity NPC206800
0.8125 Intermediate Similarity NPC32203
0.8068 Intermediate Similarity NPC173443
0.8049 Intermediate Similarity NPC50192
0.8023 Intermediate Similarity NPC58616
0.8022 Intermediate Similarity NPC5472
0.7978 Intermediate Similarity NPC213156
0.7978 Intermediate Similarity NPC240108
0.7955 Intermediate Similarity NPC304760
0.7917 Intermediate Similarity NPC109637
0.7889 Intermediate Similarity NPC119631
0.7841 Intermediate Similarity NPC89377
0.7835 Intermediate Similarity NPC127676
0.7821 Intermediate Similarity NPC311343
0.7755 Intermediate Similarity NPC477251
0.7742 Intermediate Similarity NPC30361
0.7738 Intermediate Similarity NPC170484
0.7722 Intermediate Similarity NPC98880
0.7684 Intermediate Similarity NPC472318
0.7684 Intermediate Similarity NPC98911
0.7667 Intermediate Similarity NPC220893
0.7653 Intermediate Similarity NPC209632
0.7647 Intermediate Similarity NPC121800
0.7629 Intermediate Similarity NPC234305
0.7629 Intermediate Similarity NPC179686
0.7625 Intermediate Similarity NPC95289
0.7614 Intermediate Similarity NPC475710
0.7582 Intermediate Similarity NPC108026
0.7582 Intermediate Similarity NPC185501
0.7551 Intermediate Similarity NPC114594
0.7551 Intermediate Similarity NPC85977
0.7531 Intermediate Similarity NPC326200
0.7531 Intermediate Similarity NPC155429
0.7525 Intermediate Similarity NPC273837
0.75 Intermediate Similarity NPC235059
0.75 Intermediate Similarity NPC169222
0.75 Intermediate Similarity NPC47536
0.75 Intermediate Similarity NPC16190
0.7475 Intermediate Similarity NPC128730
0.7474 Intermediate Similarity NPC276775
0.7474 Intermediate Similarity NPC92754
0.7474 Intermediate Similarity NPC270654
0.7474 Intermediate Similarity NPC249912
0.7471 Intermediate Similarity NPC323103
0.7471 Intermediate Similarity NPC103387
0.7451 Intermediate Similarity NPC474157
0.7449 Intermediate Similarity NPC91820
0.7449 Intermediate Similarity NPC304638
0.7449 Intermediate Similarity NPC82426
0.7447 Intermediate Similarity NPC130398
0.7426 Intermediate Similarity NPC40178
0.7426 Intermediate Similarity NPC269023
0.7426 Intermediate Similarity NPC281604
0.7426 Intermediate Similarity NPC99846
0.7423 Intermediate Similarity NPC253746
0.74 Intermediate Similarity NPC472316
0.74 Intermediate Similarity NPC474376
0.74 Intermediate Similarity NPC176971
0.74 Intermediate Similarity NPC136962
0.74 Intermediate Similarity NPC326447
0.74 Intermediate Similarity NPC475203
0.74 Intermediate Similarity NPC472315
0.7396 Intermediate Similarity NPC225060
0.7396 Intermediate Similarity NPC179411
0.7396 Intermediate Similarity NPC78701
0.7396 Intermediate Similarity NPC35448
0.7386 Intermediate Similarity NPC270507
0.7374 Intermediate Similarity NPC2518
0.7374 Intermediate Similarity NPC280616
0.7374 Intermediate Similarity NPC269644
0.7374 Intermediate Similarity NPC242913
0.7374 Intermediate Similarity NPC171831
0.7353 Intermediate Similarity NPC149545
0.7347 Intermediate Similarity NPC94343
0.7327 Intermediate Similarity NPC157473
0.7327 Intermediate Similarity NPC151530
0.732 Intermediate Similarity NPC118343
0.732 Intermediate Similarity NPC146351
0.732 Intermediate Similarity NPC171843
0.732 Intermediate Similarity NPC325497
0.7308 Intermediate Similarity NPC272524
0.7303 Intermediate Similarity NPC44546
0.73 Intermediate Similarity NPC139891
0.73 Intermediate Similarity NPC288760
0.73 Intermediate Similarity NPC227255
0.7294 Intermediate Similarity NPC179726
0.7292 Intermediate Similarity NPC325499
0.7273 Intermediate Similarity NPC474365
0.7273 Intermediate Similarity NPC60679
0.7273 Intermediate Similarity NPC301943
0.7263 Intermediate Similarity NPC473347
0.7255 Intermediate Similarity NPC474364
0.7245 Intermediate Similarity NPC70624
0.7245 Intermediate Similarity NPC107101
0.7245 Intermediate Similarity NPC42211
0.7238 Intermediate Similarity NPC308744
0.7228 Intermediate Similarity NPC37115
0.7228 Intermediate Similarity NPC37622
0.7228 Intermediate Similarity NPC30594
0.7228 Intermediate Similarity NPC51174
0.7222 Intermediate Similarity NPC294134
0.7222 Intermediate Similarity NPC123476
0.7216 Intermediate Similarity NPC175298
0.7204 Intermediate Similarity NPC110420
0.7204 Intermediate Similarity NPC67585
0.7204 Intermediate Similarity NPC26224
0.7204 Intermediate Similarity NPC303967
0.72 Intermediate Similarity NPC283546
0.7191 Intermediate Similarity NPC288903
0.7172 Intermediate Similarity NPC307425
0.717 Intermediate Similarity NPC87563
0.717 Intermediate Similarity NPC474685
0.717 Intermediate Similarity NPC210092
0.716 Intermediate Similarity NPC78954
0.716 Intermediate Similarity NPC239931
0.716 Intermediate Similarity NPC82770
0.7159 Intermediate Similarity NPC165212
0.7157 Intermediate Similarity NPC475465
0.7157 Intermediate Similarity NPC20485
0.7157 Intermediate Similarity NPC156648
0.7157 Intermediate Similarity NPC472314
0.7157 Intermediate Similarity NPC277788
0.7157 Intermediate Similarity NPC260952
0.7143 Intermediate Similarity NPC203925
0.7129 Intermediate Similarity NPC473855
0.7129 Intermediate Similarity NPC238115
0.7128 Intermediate Similarity NPC475023
0.7128 Intermediate Similarity NPC475059
0.7128 Intermediate Similarity NPC476484
0.7126 Intermediate Similarity NPC300205
0.7113 Intermediate Similarity NPC278228
0.7108 Intermediate Similarity NPC74458
0.7093 Intermediate Similarity NPC329318
0.7087 Intermediate Similarity NPC206341
0.7079 Intermediate Similarity NPC106313
0.7071 Intermediate Similarity NPC13755
0.7053 Intermediate Similarity NPC475057
0.7048 Intermediate Similarity NPC474689
0.7045 Intermediate Similarity NPC164086
0.7041 Intermediate Similarity NPC476120
0.7037 Intermediate Similarity NPC128633
0.7024 Intermediate Similarity NPC285679
0.7019 Intermediate Similarity NPC79543
0.7011 Intermediate Similarity NPC36342
0.7011 Intermediate Similarity NPC76455
0.7011 Intermediate Similarity NPC285470
0.7011 Intermediate Similarity NPC2785
0.7011 Intermediate Similarity NPC137847
0.7 Intermediate Similarity NPC188895
0.7 Intermediate Similarity NPC84325
0.699 Remote Similarity NPC470391
0.6981 Remote Similarity NPC161611
0.6981 Remote Similarity NPC131530
0.6974 Remote Similarity NPC269586
0.697 Remote Similarity NPC474308
0.6961 Remote Similarity NPC473393
0.6961 Remote Similarity NPC472919
0.6961 Remote Similarity NPC269457
0.6952 Remote Similarity NPC473809
0.6952 Remote Similarity NPC243355
0.6952 Remote Similarity NPC141068
0.6952 Remote Similarity NPC183700
0.6952 Remote Similarity NPC210089
0.6944 Remote Similarity NPC476476
0.6944 Remote Similarity NPC296526
0.6932 Remote Similarity NPC469894
0.6932 Remote Similarity NPC151405
0.6932 Remote Similarity NPC139901
0.6923 Remote Similarity NPC469636
0.6923 Remote Similarity NPC114741
0.6923 Remote Similarity NPC265407
0.6923 Remote Similarity NPC182549
0.6923 Remote Similarity NPC291837
0.6923 Remote Similarity NPC184633
0.6923 Remote Similarity NPC83628
0.6916 Remote Similarity NPC87069

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC99240 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
0.9383 High Similarity NPD1282 Approved
0.8125 Intermediate Similarity NPD9716 Approved
0.7865 Intermediate Similarity NPD689 Discontinued
0.7791 Intermediate Similarity NPD3971 Phase 1
0.7732 Intermediate Similarity NPD5909 Discontinued
0.7579 Intermediate Similarity NPD5926 Approved
0.7416 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD3134 Approved
0.7327 Intermediate Similarity NPD1358 Approved
0.732 Intermediate Similarity NPD1238 Approved
0.73 Intermediate Similarity NPD9697 Approved
0.7184 Intermediate Similarity NPD2067 Discontinued
0.7011 Intermediate Similarity NPD227 Approved
0.7011 Intermediate Similarity NPD225 Approved
0.6931 Remote Similarity NPD6647 Phase 2
0.6907 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6907 Remote Similarity NPD6049 Phase 2
0.6863 Remote Similarity NPD164 Approved
0.6854 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6842 Remote Similarity NPD3673 Approved
0.6842 Remote Similarity NPD3672 Approved
0.6804 Remote Similarity NPD1202 Approved
0.6804 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6792 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6778 Remote Similarity NPD942 Approved
0.6778 Remote Similarity NPD226 Approved
0.6774 Remote Similarity NPD9259 Approved
0.6774 Remote Similarity NPD9257 Approved
0.6762 Remote Similarity NPD2182 Approved
0.6742 Remote Similarity NPD9490 Approved
0.6729 Remote Similarity NPD969 Suspended
0.6729 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6727 Remote Similarity NPD694 Clinical (unspecified phase)
0.6702 Remote Similarity NPD650 Approved
0.6697 Remote Similarity NPD690 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1989 Approved
0.6667 Remote Similarity NPD5535 Approved
0.663 Remote Similarity NPD9491 Approved
0.6606 Remote Similarity NPD1241 Discontinued
0.6549 Remote Similarity NPD5691 Approved
0.6542 Remote Similarity NPD5239 Approved
0.6542 Remote Similarity NPD5235 Approved
0.6542 Remote Similarity NPD5236 Approved
0.6542 Remote Similarity NPD5240 Approved
0.6542 Remote Similarity NPD5237 Approved
0.6526 Remote Similarity NPD1087 Approved
0.6522 Remote Similarity NPD422 Phase 1
0.6495 Remote Similarity NPD9256 Approved
0.6495 Remote Similarity NPD9258 Approved
0.6481 Remote Similarity NPD2201 Approved
0.6476 Remote Similarity NPD5048 Discontinued
0.6471 Remote Similarity NPD7798 Approved
0.6471 Remote Similarity NPD2066 Phase 3
0.6463 Remote Similarity NPD675 Discontinued
0.646 Remote Similarity NPD9545 Approved
0.6455 Remote Similarity NPD6010 Discontinued
0.6435 Remote Similarity NPD3496 Discontinued
0.6429 Remote Similarity NPD9493 Approved
0.6429 Remote Similarity NPD7609 Phase 3
0.6404 Remote Similarity NPD5585 Approved
0.6392 Remote Similarity NPD800 Approved
0.6392 Remote Similarity NPD5347 Phase 2
0.6392 Remote Similarity NPD5346 Phase 2
0.6373 Remote Similarity NPD9495 Approved
0.6372 Remote Similarity NPD2347 Approved
0.6364 Remote Similarity NPD7631 Approved
0.6354 Remote Similarity NPD506 Clinical (unspecified phase)
0.6354 Remote Similarity NPD4793 Discontinued
0.6348 Remote Similarity NPD4626 Approved
0.6339 Remote Similarity NPD4198 Discontinued
0.6333 Remote Similarity NPD9294 Approved
0.6327 Remote Similarity NPD1090 Approved
0.6327 Remote Similarity NPD1089 Approved
0.6327 Remote Similarity NPD1086 Approved
0.6325 Remote Similarity NPD6637 Approved
0.6316 Remote Similarity NPD1894 Discontinued
0.6303 Remote Similarity NPD3266 Approved
0.6303 Remote Similarity NPD2797 Approved
0.6303 Remote Similarity NPD3267 Approved
0.63 Remote Similarity NPD1563 Approved
0.63 Remote Similarity NPD1066 Discontinued
0.6286 Remote Similarity NPD1929 Approved
0.6286 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1930 Approved
0.6279 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6263 Remote Similarity NPD1007 Discontinued
0.6263 Remote Similarity NPD1239 Approved
0.6262 Remote Similarity NPD5705 Approved
0.6262 Remote Similarity NPD968 Approved
0.6262 Remote Similarity NPD5706 Approved
0.6262 Remote Similarity NPD5704 Approved
0.625 Remote Similarity NPD2555 Approved
0.625 Remote Similarity NPD2552 Approved
0.625 Remote Similarity NPD2550 Approved
0.625 Remote Similarity NPD2549 Approved
0.625 Remote Similarity NPD2553 Approved
0.625 Remote Similarity NPD2558 Approved
0.6239 Remote Similarity NPD6287 Discontinued
0.6238 Remote Similarity NPD1693 Approved
0.6238 Remote Similarity NPD9260 Approved
0.6228 Remote Similarity NPD5536 Phase 2
0.6218 Remote Similarity NPD3225 Approved
0.6216 Remote Similarity NPD7094 Approved
0.6216 Remote Similarity NPD6858 Approved
0.6207 Remote Similarity NPD1778 Approved
0.6207 Remote Similarity NPD17 Approved
0.6204 Remote Similarity NPD290 Approved
0.62 Remote Similarity NPD1508 Approved
0.62 Remote Similarity NPD1088 Approved
0.619 Remote Similarity NPD173 Clinical (unspecified phase)
0.619 Remote Similarity NPD4188 Approved
0.619 Remote Similarity NPD1932 Approved
0.619 Remote Similarity NPD4189 Approved
0.6186 Remote Similarity NPD1877 Discontinued
0.6186 Remote Similarity NPD9717 Approved
0.6154 Remote Similarity NPD3847 Discontinued
0.6148 Remote Similarity NPD1008 Clinical (unspecified phase)
0.6148 Remote Similarity NPD6832 Phase 2
0.6147 Remote Similarity NPD2684 Approved
0.6147 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6146 Remote Similarity NPD111 Approved
0.6134 Remote Similarity NPD4359 Approved
0.6132 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6132 Remote Similarity NPD9261 Approved
0.6117 Remote Similarity NPD1564 Approved
0.6117 Remote Similarity NPD3495 Discontinued
0.6117 Remote Similarity NPD1566 Phase 3
0.6117 Remote Similarity NPD1565 Approved
0.6116 Remote Similarity NPD1019 Discontinued
0.6111 Remote Similarity NPD6685 Approved
0.6106 Remote Similarity NPD2629 Approved
0.6102 Remote Similarity NPD1611 Approved
0.6102 Remote Similarity NPD1281 Approved
0.6091 Remote Similarity NPD5451 Approved
0.6083 Remote Similarity NPD2198 Approved
0.6083 Remote Similarity NPD2199 Approved
0.6078 Remote Similarity NPD688 Clinical (unspecified phase)
0.6078 Remote Similarity NPD2934 Approved
0.6078 Remote Similarity NPD2933 Approved
0.6075 Remote Similarity NPD3047 Approved
0.6075 Remote Similarity NPD3048 Approved
0.6075 Remote Similarity NPD1237 Approved
0.6075 Remote Similarity NPD3046 Approved
0.6068 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6064 Remote Similarity NPD9250 Approved
0.605 Remote Similarity NPD1608 Approved
0.6048 Remote Similarity NPD3268 Approved
0.6033 Remote Similarity NPD1203 Approved
0.6019 Remote Similarity NPD2859 Approved
0.6019 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6019 Remote Similarity NPD2860 Approved
0.6019 Remote Similarity NPD1843 Approved
0.6 Remote Similarity NPD2329 Discontinued
0.6 Remote Similarity NPD9712 Approved
0.5983 Remote Similarity NPD3535 Clinical (unspecified phase)
0.5982 Remote Similarity NPD1137 Approved
0.5982 Remote Similarity NPD1139 Approved
0.5966 Remote Similarity NPD1547 Clinical (unspecified phase)
0.5966 Remote Similarity NPD1535 Discovery
0.5963 Remote Similarity NPD810 Approved
0.5963 Remote Similarity NPD3524 Approved
0.5963 Remote Similarity NPD812 Approved
0.5963 Remote Similarity NPD2559 Approved
0.5963 Remote Similarity NPD3526 Approved
0.5963 Remote Similarity NPD2551 Approved
0.5963 Remote Similarity NPD811 Approved
0.596 Remote Similarity NPD531 Approved
0.5955 Remote Similarity NPD294 Approved
0.5955 Remote Similarity NPD292 Approved
0.5952 Remote Similarity NPD4307 Phase 2
0.595 Remote Similarity NPD1283 Approved
0.5946 Remote Similarity NPD1752 Approved
0.5946 Remote Similarity NPD1756 Approved
0.5929 Remote Similarity NPD7843 Approved
0.5929 Remote Similarity NPD1138 Approved
0.5929 Remote Similarity NPD821 Approved
0.592 Remote Similarity NPD1296 Phase 2
0.592 Remote Similarity NPD2313 Discontinued
0.5917 Remote Similarity NPD3972 Approved
0.5917 Remote Similarity NPD1481 Phase 2
0.5909 Remote Similarity NPD9265 Clinical (unspecified phase)
0.5909 Remote Similarity NPD9267 Approved
0.5909 Remote Similarity NPD9263 Approved
0.5909 Remote Similarity NPD9264 Approved
0.5909 Remote Similarity NPD5979 Clinical (unspecified phase)
0.5906 Remote Similarity NPD1933 Approved
0.5906 Remote Similarity NPD1899 Clinical (unspecified phase)
0.5906 Remote Similarity NPD4340 Discontinued
0.5905 Remote Similarity NPD9710 Approved
0.5905 Remote Similarity NPD9711 Approved
0.5887 Remote Similarity NPD2985 Phase 3
0.5877 Remote Similarity NPD5283 Phase 1
0.5872 Remote Similarity NPD1576 Approved
0.5868 Remote Similarity NPD4379 Clinical (unspecified phase)
0.5862 Remote Similarity NPD5292 Approved
0.5862 Remote Similarity NPD5291 Approved
0.5862 Remote Similarity NPD4431 Clinical (unspecified phase)
0.5856 Remote Similarity NPD9266 Approved
0.5856 Remote Similarity NPD74 Approved
0.5854 Remote Similarity NPD6007 Clinical (unspecified phase)

  Bioactivity similarity: Similar Natural Products in NPASS

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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data