Structure

Physi-Chem Properties

Molecular Weight:  330.04
Volume:  300.297
LogP:  1.544
LogD:  1.863
LogS:  -4.849
# Rotatable Bonds:  2
TPSA:  119.34
# H-Bond Aceptor:  8
# H-Bond Donor:  2
# Rings:  4
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.422
Synthetic Accessibility Score:  2.927
Fsp3:  0.125
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  1
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.05
MDCK Permeability:  2.940020931418985e-05
Pgp-inhibitor:  0.172
Pgp-substrate:  0.006
Human Intestinal Absorption (HIA):  0.333
20% Bioavailability (F20%):  0.022
30% Bioavailability (F30%):  0.614

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.017
Plasma Protein Binding (PPB):  78.5636978149414%
Volume Distribution (VD):  0.858
Pgp-substrate:  29.89979362487793%

ADMET: Metabolism

CYP1A2-inhibitor:  0.914
CYP1A2-substrate:  0.945
CYP2C19-inhibitor:  0.037
CYP2C19-substrate:  0.092
CYP2C9-inhibitor:  0.446
CYP2C9-substrate:  0.81
CYP2D6-inhibitor:  0.037
CYP2D6-substrate:  0.185
CYP3A4-inhibitor:  0.212
CYP3A4-substrate:  0.064

ADMET: Excretion

Clearance (CL):  1.795
Half-life (T1/2):  0.749

ADMET: Toxicity

hERG Blockers:  0.006
Human Hepatotoxicity (H-HT):  0.944
Drug-inuced Liver Injury (DILI):  0.989
AMES Toxicity:  0.236
Rat Oral Acute Toxicity:  0.368
Maximum Recommended Daily Dose:  0.462
Skin Sensitization:  0.601
Carcinogencity:  0.034
Eye Corrosion:  0.065
Eye Irritation:  0.686
Respiratory Toxicity:  0.164

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC40702

Natural Product ID:  NPC40702
Common Name*:   KLAGYIBJNXLDTL-UHFFFAOYSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  KLAGYIBJNXLDTL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3
SMILES:  COc1c(cc2c3c4c(cc(c(c4oc2=O)OC)O)c(=O)oc13)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL487203
PubChem CID:   5488919
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000238] Tannins
        • [CHEMONTID:0001710] Hydrolyzable tannins

*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
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. fruit n.a. DOI[10.1007/s00217-007-0799-1]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. flower n.a. DOI[10.1016/j.foodchem.2011.01.077]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. PMID[11520216]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[11524125]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. leaf n.a. PMID[11524125]
NPO22304 Morinda morindoides Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[12542353]
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota n.a. n.a. n.a. PMID[12932140]
NPO8188 Hypoestes purpurea Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[15568798]
NPO21349 Punica granatum Species Lythraceae Eukaryota Seeds n.a. n.a. PMID[15620261]
NPO20779 Garcinia hombroniana Species Clusiaceae Eukaryota leaves n.a. n.a. PMID[16124765]
NPO2687 Baphia bancoensis Species Fabaceae Eukaryota roots n.a. n.a. PMID[19007285]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[20121251]
NPO22304 Morinda morindoides Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[20149652]
NPO20842 Beauveria felina Species Cordycipitaceae Eukaryota n.a. n.a. n.a. PMID[21438588]
NPO5032 Lagerstroemia speciosa Species Lythraceae Eukaryota n.a. leaf n.a. PMID[21443171]
NPO20146 Cladiella krempfi Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[21861494]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. whole plant n.a. PMID[21899269]
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[22080044]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22612410]
NPO20842 Beauveria felina Species Cordycipitaceae Eukaryota n.a. n.a. n.a. PMID[23822585]
NPO25887 Turbinaria ornata Species Sargassaceae Eukaryota n.a. n.a. n.a. PMID[25050371]
NPO25887 Turbinaria ornata Species Sargassaceae Eukaryota n.a. n.a. n.a. PMID[2607351]
NPO20842 Beauveria felina Species Cordycipitaceae Eukaryota n.a. n.a. n.a. PMID[26295595]
NPO20150 Erythrina sacleuxii Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[33170684]
NPO22052 Aspergillus candidus Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[5391291]
NPO22304 Morinda morindoides Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[7775983]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Root Bark n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota Twig n.a. n.a. Database[FooDB]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[FooDB]
NPO22976 Ruta microcarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8188 Hypoestes purpurea Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16414 Thuja plicata Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23313 Dioscorea althaeoides Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25678 Albertisia papuana Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21096 Cardiospermum halicacabum Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO21349 Punica granatum Species Lythraceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO22976 Ruta microcarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8188 Hypoestes purpurea Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5032 Lagerstroemia speciosa Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25678 Albertisia papuana Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18641 Radix euphorbiae pekinensis Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16414 Thuja plicata Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6395 Phedimus kamtschaticus Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21096 Cardiospermum halicacabum Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29466 Triglochin maritima Species Juncaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22121 Piper arboreum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23313 Dioscorea althaeoides Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20150 Erythrina sacleuxii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21096 Cardiospermum halicacabum Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23854 Scilla maritima Species Hyacinthaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22976 Ruta microcarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23313 Dioscorea althaeoides Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28912 Astragalus gummifer Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4659 Asiasarum heterotropoides n.a. n.a. n.a. n.a. n.a. n.a. Database[TM-MC]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22509 Syncolostemon parviflorus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23313 Dioscorea althaeoides Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29466 Triglochin maritima Species Juncaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23010 Crinum defixum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5064 Derris uliginosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23975 Osteophloeum platyspermum Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24446 Diotis maritima n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO18291 Idea leuconoe Species Nymphalidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22568 Aristolochia elegans Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4104 Vicia sylvatica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25535 Cosmos pringlei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21196 Dichotomaria marginata Species Galaxauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22635 Penstemon secundiflorus Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6529 Thunia alba Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20652 Phytolacca acinosa Species Phytolaccaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22121 Piper arboreum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22304 Morinda morindoides Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24605 Monochaetia compta Species Sporocadaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21603 Eskemukerjea megacarpum n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO6157 Dahlstedtia araripensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21227 Aglaia elaeagnoidea Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23698 Gardneria insularis Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21028 Sasa paniculata Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21409 Populus angustifolia Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2687 Baphia bancoensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22176 Lasiosiphon kraussianus Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20209 Dorstenia lindeniana Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20146 Cladiella krempfi Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8188 Hypoestes purpurea Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21349 Punica granatum Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2780 Brenneria rubrifaciens Species Pectobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23854 Scilla maritima Species Hyacinthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12088 Conyza canadensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25372 Valeriana fedtschenkoi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29226.1 Ficus cordata subsp. salicifolia Subspecies Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26153 Psephellus bellus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22829 Ozoroa insignis Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22315 Phlogacanthus thyrsiflorus Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1271 Brahea armata Species Arecaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21096 Cardiospermum halicacabum Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25705 Cordia curassavica Species Cordiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21473 Urtica triangularis Species Urticaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8591 Senecio inaequidens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4074 Lonchocarpus orotinus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20332 Dioscoreophyllum cumminsii Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5032 Lagerstroemia speciosa Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20842 Beauveria felina Species Cordycipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24416 Artemisia tournefortiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22144 Daphne lancifolia Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3336 Exostema acuminatum Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20972 Oscillatoria princeps Species Oscillatoriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO2369 Todarodes pacificus Species Ommastrephidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16414 Thuja plicata Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7123 Aria intermedia Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22976 Ruta microcarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21991 Modiolus demissus Species Mytilidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22250 Parastrephia lepidophylla Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19899 Crepis foetida Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22893 Apterostigma dentigerum Species Formicidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21967 Astragalus asper Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13355 Selinum carvifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28912 Astragalus gummifer Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21420 Phormia regina Species Calliphoridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25197 Magnolia sprengeri Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24230 Petriella sordida Species Microascaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25647 Taraxacum bicorne Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25678 Albertisia papuana Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22447 Sidastrum acuminatum Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25887 Turbinaria ornata Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25263 Aulacomnium androgynum Species Aulacomniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12362 Coreopsis fasciculata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4659 Asiasarum heterotropoides n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO22381 Euphorbia segetalis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2981 Frankenia laevis Species Frankeniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22763 Cuphea carthagenensis Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25862 Lafoensia glyptocarpa Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23953 Zanthoxylum monophyllum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22434 Cryptosporium pinicola n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO22052 Aspergillus candidus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14279.1 Ficus sarmentosa var. thunbergii Varieties Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20779 Garcinia hombroniana Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21276 Sedum forsteri Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24304 Glycyrrhiza lepidota Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21859 Centaurea nigrescens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5240 Unonopsis spectabilis Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21282 Aplidium orthium Species Polyclinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6395 Phedimus kamtschaticus Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5771 Sinularia molesta Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20150 Erythrina sacleuxii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21730 Pouzolzia occidentalis Species Urticaceae 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
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 3162.3 nM PMID[486854]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 7079.5 nM PMID[486854]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency = 446.7 nM PMID[486854]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 562.3 nM PMID[486854]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PMID[486854]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 10000.0 nM PMID[486854]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 5011.9 nM PMID[486854]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 14125.4 nM PMID[486854]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency n.a. 794.3 nM PMID[486854]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 1258.9 nM PMID[486854]
NPT2535 Tissue Plasma Oryctolagus cuniculus Activity = 20.4 % PMID[486853]
NPT2535 Tissue Plasma Oryctolagus cuniculus Activity = 28.9 % PMID[486853]
NPT2535 Tissue Plasma Oryctolagus cuniculus Activity = 27.0 % PMID[486853]
NPT632 Tissue Brain Rattus norvegicus Activity = 28.1 % PMID[486853]
NPT632 Tissue Brain Rattus norvegicus Activity = 20.1 % PMID[486853]
NPT632 Tissue Brain Rattus norvegicus Activity = 21.8 % PMID[486853]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 10000.0 nM PMID[486854]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 12589.3 nM PMID[486854]
NPT20950 CELL-LINE Erythrocyte n.a. IC50 = 870000.0 nM PMID[486855]
NPT20950 CELL-LINE Erythrocyte n.a. IC50 = 1070000.0 nM PMID[486855]
NPT25146 SINGLE PROTEIN Polypeptide N-acetylgalactosaminyltransferase 2 Homo sapiens IC50 > 100000.0 nM PMID[486856]

☑ 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 NPC40702 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC37502
1.0 High Similarity NPC267627
0.9933 High Similarity NPC247713
0.9733 High Similarity NPC178134
0.9487 High Similarity NPC67959
0.9419 High Similarity NPC24627
0.9317 High Similarity NPC34436
0.9317 High Similarity NPC166674
0.9317 High Similarity NPC473550
0.9317 High Similarity NPC219600
0.9317 High Similarity NPC46640
0.9317 High Similarity NPC263119
0.9313 High Similarity NPC181778
0.9286 High Similarity NPC20541
0.9231 High Similarity NPC87317
0.9226 High Similarity NPC54928
0.9221 High Similarity NPC291510
0.9221 High Similarity NPC238672
0.9221 High Similarity NPC197188
0.9221 High Similarity NPC144801
0.9221 High Similarity NPC43872
0.9221 High Similarity NPC116850
0.9172 High Similarity NPC155101
0.9172 High Similarity NPC53889
0.9145 High Similarity NPC107636
0.9103 High Similarity NPC88803
0.9103 High Similarity NPC291948
0.9103 High Similarity NPC318432
0.9103 High Similarity NPC104983
0.9103 High Similarity NPC250436
0.9103 High Similarity NPC300845
0.9091 High Similarity NPC228662
0.9085 High Similarity NPC297574
0.9051 High Similarity NPC24164
0.9045 High Similarity NPC114179
0.9045 High Similarity NPC68324
0.9045 High Similarity NPC38779
0.9045 High Similarity NPC156818
0.9045 High Similarity NPC289322
0.9045 High Similarity NPC160512
0.9018 High Similarity NPC38438
0.9 High Similarity NPC474350
0.8981 High Similarity NPC227062
0.8957 High Similarity NPC109827
0.8957 High Similarity NPC124470
0.8947 High Similarity NPC131766
0.8947 High Similarity NPC262282
0.8944 High Similarity NPC142614
0.894 High Similarity NPC134975
0.8931 High Similarity NPC200594
0.8931 High Similarity NPC200746
0.8924 High Similarity NPC241904
0.8924 High Similarity NPC300727
0.8922 High Similarity NPC125352
0.8903 High Similarity NPC151473
0.8902 High Similarity NPC158226
0.8896 High Similarity NPC165979
0.8896 High Similarity NPC163130
0.8889 High Similarity NPC477517
0.8889 High Similarity NPC268366
0.8882 High Similarity NPC152659
0.8882 High Similarity NPC248638
0.8882 High Similarity NPC300984
0.8882 High Similarity NPC236521
0.8869 High Similarity NPC129533
0.8869 High Similarity NPC123259
0.8868 High Similarity NPC315157
0.8868 High Similarity NPC238381
0.8868 High Similarity NPC476242
0.8862 High Similarity NPC80956
0.8861 High Similarity NPC274730
0.8846 High Similarity NPC78505
0.8846 High Similarity NPC75695
0.8846 High Similarity NPC171010
0.8846 High Similarity NPC272566
0.8834 High Similarity NPC473818
0.8827 High Similarity NPC8070
0.882 High Similarity NPC25152
0.8812 High Similarity NPC139036
0.8812 High Similarity NPC474960
0.8812 High Similarity NPC14353
0.8812 High Similarity NPC228785
0.8812 High Similarity NPC56085
0.881 High Similarity NPC53680
0.881 High Similarity NPC208797
0.8805 High Similarity NPC167098
0.8805 High Similarity NPC299520
0.8805 High Similarity NPC472963
0.8805 High Similarity NPC129684
0.8805 High Similarity NPC296044
0.8797 High Similarity NPC38898
0.8797 High Similarity NPC82592
0.8797 High Similarity NPC16082
0.879 High Similarity NPC101996
0.879 High Similarity NPC39007
0.879 High Similarity NPC289968
0.879 High Similarity NPC295646
0.879 High Similarity NPC161277
0.879 High Similarity NPC474656
0.8782 High Similarity NPC29231
0.878 High Similarity NPC99613
0.878 High Similarity NPC49487
0.8773 High Similarity NPC472452
0.8773 High Similarity NPC13481
0.8773 High Similarity NPC207575
0.8773 High Similarity NPC29160
0.8766 High Similarity NPC138978
0.8766 High Similarity NPC267509
0.8765 High Similarity NPC146134
0.8758 High Similarity NPC61010
0.8758 High Similarity NPC173137
0.8758 High Similarity NPC134783
0.8758 High Similarity NPC278052
0.8758 High Similarity NPC303565
0.8758 High Similarity NPC40491
0.875 High Similarity NPC100123
0.875 High Similarity NPC328122
0.875 High Similarity NPC45846
0.875 High Similarity NPC55738
0.8743 High Similarity NPC473713
0.8743 High Similarity NPC472723
0.8743 High Similarity NPC67629
0.8743 High Similarity NPC79736
0.8742 High Similarity NPC472907
0.8742 High Similarity NPC470600
0.8742 High Similarity NPC150227
0.8734 High Similarity NPC271779
0.8734 High Similarity NPC206238
0.8734 High Similarity NPC167091
0.8734 High Similarity NPC281477
0.8734 High Similarity NPC292214
0.8734 High Similarity NPC89474
0.8734 High Similarity NPC469550
0.8734 High Similarity NPC472905
0.8734 High Similarity NPC88645
0.8726 High Similarity NPC31363
0.8726 High Similarity NPC204350
0.8726 High Similarity NPC202157
0.872 High Similarity NPC234331
0.872 High Similarity NPC86477
0.872 High Similarity NPC298847
0.872 High Similarity NPC117854
0.872 High Similarity NPC477154
0.872 High Similarity NPC474024
0.872 High Similarity NPC6588
0.8718 High Similarity NPC473091
0.8713 High Similarity NPC237202
0.8712 High Similarity NPC275780
0.8712 High Similarity NPC239752
0.8712 High Similarity NPC267153
0.8712 High Similarity NPC472450
0.8712 High Similarity NPC293319
0.871 High Similarity NPC77378
0.871 High Similarity NPC139839
0.8704 High Similarity NPC476371
0.8704 High Similarity NPC473445
0.8704 High Similarity NPC471745
0.8704 High Similarity NPC144843
0.8704 High Similarity NPC472964
0.8704 High Similarity NPC93739
0.8704 High Similarity NPC52204
0.8704 High Similarity NPC220912
0.8704 High Similarity NPC249070
0.8704 High Similarity NPC42797
0.8704 High Similarity NPC294965
0.8704 High Similarity NPC476372
0.8701 High Similarity NPC287275
0.8701 High Similarity NPC32470
0.8696 High Similarity NPC472902
0.8696 High Similarity NPC130955
0.8696 High Similarity NPC203020
0.8696 High Similarity NPC320359
0.8696 High Similarity NPC471973
0.8696 High Similarity NPC471744
0.8696 High Similarity NPC36217
0.8696 High Similarity NPC239966
0.869 High Similarity NPC267549
0.8688 High Similarity NPC190020
0.8688 High Similarity NPC77679
0.8688 High Similarity NPC1913
0.8688 High Similarity NPC135222
0.8688 High Similarity NPC84935
0.8688 High Similarity NPC165977
0.8688 High Similarity NPC474010
0.8688 High Similarity NPC99597
0.8688 High Similarity NPC469584
0.8688 High Similarity NPC136674
0.8688 High Similarity NPC180011
0.8688 High Similarity NPC262286
0.8688 High Similarity NPC219867
0.8688 High Similarity NPC210084
0.8688 High Similarity NPC108456
0.8688 High Similarity NPC111969
0.8688 High Similarity NPC36852
0.8688 High Similarity NPC217677
0.8679 High Similarity NPC471800
0.8679 High Similarity NPC2928
0.8679 High Similarity NPC255807
0.8679 High Similarity NPC200246
0.8679 High Similarity NPC208197

  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 NPC40702 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
0.9733 High Similarity NPD1465 Phase 2
0.9103 High Similarity NPD4868 Clinical (unspecified phase)
0.878 High Similarity NPD5844 Phase 1
0.8671 High Similarity NPD1934 Approved
0.8589 High Similarity NPD6232 Discontinued
0.8563 High Similarity NPD7993 Clinical (unspecified phase)
0.85 High Similarity NPD2801 Approved
0.8485 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8485 Intermediate Similarity NPD6166 Phase 2
0.8485 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8434 Intermediate Similarity NPD7473 Discontinued
0.8393 Intermediate Similarity NPD7074 Phase 3
0.8385 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD3817 Phase 2
0.8333 Intermediate Similarity NPD7054 Approved
0.8323 Intermediate Similarity NPD3750 Approved
0.8284 Intermediate Similarity NPD7472 Approved
0.8282 Intermediate Similarity NPD3882 Suspended
0.828 Intermediate Similarity NPD1511 Approved
0.8274 Intermediate Similarity NPD3818 Discontinued
0.8272 Intermediate Similarity NPD7819 Suspended
0.8246 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8232 Intermediate Similarity NPD3749 Approved
0.8193 Intermediate Similarity NPD6959 Discontinued
0.8176 Intermediate Similarity NPD1512 Approved
0.8158 Intermediate Similarity NPD230 Phase 1
0.8133 Intermediate Similarity NPD5494 Approved
0.8129 Intermediate Similarity NPD6797 Phase 2
0.8121 Intermediate Similarity NPD7075 Discontinued
0.8081 Intermediate Similarity NPD7251 Discontinued
0.8077 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8072 Intermediate Similarity NPD6234 Discontinued
0.8059 Intermediate Similarity NPD7228 Approved
0.8035 Intermediate Similarity NPD7808 Phase 3
0.8012 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3748 Approved
0.7976 Intermediate Similarity NPD7199 Phase 2
0.7975 Intermediate Similarity NPD4380 Phase 2
0.7939 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7927 Intermediate Similarity NPD7411 Suspended
0.7901 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7882 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7881 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7879 Intermediate Similarity NPD37 Approved
0.7879 Intermediate Similarity NPD6801 Discontinued
0.7865 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD1549 Phase 2
0.7844 Intermediate Similarity NPD4965 Approved
0.7844 Intermediate Similarity NPD4966 Approved
0.7844 Intermediate Similarity NPD4967 Phase 2
0.7836 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7829 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7826 Intermediate Similarity NPD6799 Approved
0.7806 Intermediate Similarity NPD447 Suspended
0.7805 Intermediate Similarity NPD3226 Approved
0.7797 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7785 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7785 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD5402 Approved
0.7778 Intermediate Similarity NPD2533 Approved
0.7778 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD2534 Approved
0.7778 Intermediate Similarity NPD2532 Approved
0.7758 Intermediate Similarity NPD6599 Discontinued
0.7751 Intermediate Similarity NPD919 Approved
0.775 Intermediate Similarity NPD4628 Phase 3
0.7744 Intermediate Similarity NPD1653 Approved
0.7742 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD1613 Approved
0.7738 Intermediate Similarity NPD7768 Phase 2
0.7701 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD3926 Phase 2
0.767 Intermediate Similarity NPD6559 Discontinued
0.767 Intermediate Similarity NPD7685 Pre-registration
0.7669 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7658 Intermediate Similarity NPD1510 Phase 2
0.7644 Intermediate Similarity NPD3751 Discontinued
0.764 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD943 Approved
0.7628 Intermediate Similarity NPD1240 Approved
0.7613 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD6190 Approved
0.7578 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD5403 Approved
0.7576 Intermediate Similarity NPD920 Approved
0.7571 Intermediate Similarity NPD7240 Approved
0.7562 Intermediate Similarity NPD2346 Discontinued
0.7561 Intermediate Similarity NPD5401 Approved
0.755 Intermediate Similarity NPD9269 Phase 2
0.7532 Intermediate Similarity NPD1607 Approved
0.75 Intermediate Similarity NPD1551 Phase 2
0.75 Intermediate Similarity NPD2796 Approved
0.75 Intermediate Similarity NPD6100 Approved
0.75 Intermediate Similarity NPD6099 Approved
0.75 Intermediate Similarity NPD2935 Discontinued
0.7486 Intermediate Similarity NPD8312 Approved
0.7486 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7486 Intermediate Similarity NPD8313 Approved
0.7485 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD4288 Approved
0.7471 Intermediate Similarity NPD5242 Approved
0.7469 Intermediate Similarity NPD1243 Approved
0.7469 Intermediate Similarity NPD2800 Approved
0.7468 Intermediate Similarity NPD1933 Approved
0.7457 Intermediate Similarity NPD1247 Approved
0.7455 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD8151 Discontinued
0.7438 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD3027 Phase 3
0.7419 Intermediate Similarity NPD9494 Approved
0.7414 Intermediate Similarity NPD7229 Phase 3
0.7414 Intermediate Similarity NPD3787 Discontinued
0.7394 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD3764 Approved
0.7368 Intermediate Similarity NPD5353 Approved
0.7356 Intermediate Similarity NPD8127 Discontinued
0.7349 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD7266 Discontinued
0.7329 Intermediate Similarity NPD4308 Phase 3
0.7329 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD1608 Approved
0.7314 Intermediate Similarity NPD5711 Approved
0.7314 Intermediate Similarity NPD5710 Approved
0.731 Intermediate Similarity NPD8455 Phase 2
0.7305 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.729 Intermediate Similarity NPD1203 Approved
0.729 Intermediate Similarity NPD2797 Approved
0.7289 Intermediate Similarity NPD7390 Discontinued
0.7285 Intermediate Similarity NPD9268 Approved
0.7283 Intermediate Similarity NPD4287 Approved
0.7282 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD7783 Phase 2
0.7278 Intermediate Similarity NPD3268 Approved
0.7261 Intermediate Similarity NPD4908 Phase 1
0.7255 Intermediate Similarity NPD422 Phase 1
0.7249 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7239 Intermediate Similarity NPD2344 Approved
0.7238 Intermediate Similarity NPD7549 Discontinued
0.7229 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD3225 Approved
0.7222 Intermediate Similarity NPD2799 Discontinued
0.7222 Intermediate Similarity NPD5953 Discontinued
0.7215 Intermediate Similarity NPD4625 Phase 3
0.7212 Intermediate Similarity NPD7003 Approved
0.7212 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7207 Intermediate Similarity NPD7286 Phase 2
0.7202 Intermediate Similarity NPD6273 Approved
0.7193 Intermediate Similarity NPD6386 Approved
0.7193 Intermediate Similarity NPD6385 Approved
0.7188 Intermediate Similarity NPD4060 Phase 1
0.7174 Intermediate Similarity NPD8434 Phase 2
0.7174 Intermediate Similarity NPD8150 Discontinued
0.717 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD2313 Discontinued
0.7161 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD6832 Phase 2
0.7151 Intermediate Similarity NPD7177 Discontinued
0.7143 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1610 Phase 2
0.7124 Intermediate Similarity NPD17 Approved
0.7098 Intermediate Similarity NPD7435 Discontinued
0.7098 Intermediate Similarity NPD7680 Approved
0.7097 Intermediate Similarity NPD9717 Approved
0.7093 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD4307 Phase 2
0.7076 Intermediate Similarity NPD7458 Discontinued
0.7073 Intermediate Similarity NPD5408 Approved
0.7073 Intermediate Similarity NPD5406 Approved
0.7073 Intermediate Similarity NPD5405 Approved
0.7073 Intermediate Similarity NPD5404 Approved
0.707 Intermediate Similarity NPD3266 Approved
0.707 Intermediate Similarity NPD3267 Approved
0.7066 Intermediate Similarity NPD2309 Approved
0.7063 Intermediate Similarity NPD6798 Discontinued
0.7048 Intermediate Similarity NPD1652 Phase 2
0.7037 Intermediate Similarity NPD6355 Discontinued
0.7037 Intermediate Similarity NPD5124 Phase 1
0.7037 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD6780 Approved
0.7031 Intermediate Similarity NPD6777 Approved
0.7031 Intermediate Similarity NPD6781 Approved
0.7031 Intermediate Similarity NPD6778 Approved
0.7031 Intermediate Similarity NPD6779 Approved
0.7031 Intermediate Similarity NPD6782 Approved
0.7031 Intermediate Similarity NPD6776 Approved
0.703 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD1283 Approved
0.7006 Intermediate Similarity NPD8166 Discontinued
0.6995 Remote Similarity NPD7039 Approved
0.6995 Remote Similarity NPD7038 Approved
0.6994 Remote Similarity NPD6651 Approved
0.6993 Remote Similarity NPD9545 Approved
0.6964 Remote Similarity NPD2354 Approved
0.6963 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6957 Remote Similarity NPD411 Approved
0.6957 Remote Similarity NPD1296 Phase 2

  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