Structure

Physi-Chem Properties

Molecular Weight:  342.13
Volume:  327.955
LogP:  -0.457
LogD:  -0.349
LogS:  -1.329
# Rotatable Bonds:  6
TPSA:  128.84
# H-Bond Aceptor:  8
# H-Bond Donor:  5
# Rings:  2
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.44
Synthetic Accessibility Score:  3.63
Fsp3:  0.5
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:  -5.472
MDCK Permeability:  6.941876927157864e-05
Pgp-inhibitor:  0.002
Pgp-substrate:  0.17
Human Intestinal Absorption (HIA):  0.558
20% Bioavailability (F20%):  0.007
30% Bioavailability (F30%):  0.936

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.449
Plasma Protein Binding (PPB):  37.945770263671875%
Volume Distribution (VD):  0.296
Pgp-substrate:  24.15005874633789%

ADMET: Metabolism

CYP1A2-inhibitor:  0.065
CYP1A2-substrate:  0.084
CYP2C19-inhibitor:  0.015
CYP2C19-substrate:  0.629
CYP2C9-inhibitor:  0.001
CYP2C9-substrate:  0.478
CYP2D6-inhibitor:  0.002
CYP2D6-substrate:  0.236
CYP3A4-inhibitor:  0.009
CYP3A4-substrate:  0.041

ADMET: Excretion

Clearance (CL):  2.033
Half-life (T1/2):  0.842

ADMET: Toxicity

hERG Blockers:  0.119
Human Hepatotoxicity (H-HT):  0.061
Drug-inuced Liver Injury (DILI):  0.53
AMES Toxicity:  0.334
Rat Oral Acute Toxicity:  0.023
Maximum Recommended Daily Dose:  0.003
Skin Sensitization:  0.332
Carcinogencity:  0.597
Eye Corrosion:  0.004
Eye Irritation:  0.107
Respiratory Toxicity:  0.017

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

  Natural Product: NPC248355

Natural Product ID:  NPC248355
Common Name*:   Coniferin
IUPAC Name:   (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
Synonyms:   Coniferin
Standard InCHIKey:  SFLMUHDGSQZDOW-FAOXUISGSA-N
Standard InCHI:  InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
SMILES:  OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL459056
PubChem CID:   5280372
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0002105] Glycosyl compounds
            • [CHEMONTID:0004165] Phenolic glycosides

*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
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. seed n.a. DOI[10.1016/j.indcrop.2012.04.060]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(01)00320-X]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(02)00288-1]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(98)00092-2]
NPO24176 Streptomyces fradiae Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10757717]
NPO1276 Thonningia sanguinea Species Balanophoraceae Eukaryota n.a. n.a. n.a. PMID[10843586]
NPO5212 Ascophyllum nodosum Species Fucaceae Eukaryota n.a. n.a. n.a. PMID[11121113]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. PMID[11738417]
NPO2353 Bituminaria bituminosa Species Fabaceae Eukaryota n.a. aerial part n.a. PMID[12943781]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[12951446]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota stems Thailand n.a. PMID[14510595]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. n.a. n.a. PMID[14738381]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. Argentine n.a. PMID[14738381]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. root n.a. PMID[16335823]
NPO2421 Picea glauca Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[18636777]
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[19245261]
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[20151678]
NPO6964 Cistanche tubulosa Species Orobanchaceae Eukaryota fresh stems n.a. n.a. PMID[20159656]
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. PMID[20853876]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. fruit n.a. PMID[21462031]
NPO12977 Solenopsis invicta Species Formicidae Eukaryota n.a. n.a. n.a. PMID[21905650]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. root n.a. PMID[22233034]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[24697288]
NPO32782 ducrosia ismaelis Species Apiaceae Eukaryota aerial parts n.a. n.a. PMID[24953601]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. PMID[25900014]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. PMID[25924520]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[27128895]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota Resinous Wood n.a. n.a. PMID[29227647]
NPO691 Tarchonanthus camphoratus Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[29244495]
NPO1276 Thonningia sanguinea Species Balanophoraceae Eukaryota Subaerial Parts n.a. n.a. PMID[30207720]
NPO284 Albizia procera Species Fabaceae Eukaryota Bark n.a. n.a. PMID[30520635]
NPO8500 Acanthopanax gracilistylus Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32319765]
NPO14826 Streptomyces mobaraensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[32998509]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. PMID[33052051]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. root n.a. PMID[9397205]
NPO9420 Aspergillus arenarius Species Aspergillaceae Eukaryota sclerotia n.a. n.a. PMID[9599285]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. Database[FooDB]
NPO12620 Carum carvi Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO12620 Carum carvi Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. Database[FooDB]
NPO99 Artemisia porrecta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6964 Cistanche tubulosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21166 Kalopanax septemlobus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7770 Lactuca laciniata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7155 Cypripedium calceolus Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20352 Gentiana straminea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5588 Bursera tonkinensis Species Burseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14869 Ormosia panamensis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7770 Lactuca laciniata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19432 Millettia pinnata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5588 Bursera tonkinensis Species Burseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14460 Berberis aquifolium Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8500 Acanthopanax gracilistylus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO99 Artemisia porrecta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21166 Kalopanax septemlobus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7155 Cypripedium calceolus Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20352 Gentiana straminea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12450 Cneorum pulverulentum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6964 Cistanche tubulosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7155 Cypripedium calceolus Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21166 Kalopanax septemlobus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20352 Gentiana straminea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6964 Cistanche tubulosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8500 Acanthopanax gracilistylus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO753 Acanthopanax sessiliflorum n.a. n.a. n.a. n.a. n.a. n.a. Database[TM-MC]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26538 Phellodendron chinese Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9432 Galium fagetorum Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11822 Antitrogus consanguineus Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16758 Satureja cuneifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11599 Elaeagnus commutata Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16678 Flindersia brayleyana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5981 Achlys triphylla Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3255 Lampranthus sociorum Species Aizoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14460 Berberis aquifolium Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3415 Perymenium mendezii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13548 Chrozophora obliqua Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20649 Rhizopogon pumilionus Species Rhizopogonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO284 Albizia procera Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7464 Uruparia lanosa n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO16428 Millettia conraui Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5269 Coleus garckeanus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8500 Acanthopanax gracilistylus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2994 Hornschuchia citriodora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13375 Palafoxia rosea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12515 Xeromphis nilotica n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8499 Osmerus mordax Species Osmeridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4117 Nauclea rhynchophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9420 Aspergillus arenarius Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22686 Gentiana macrophylla Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12450 Cneorum pulverulentum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10544 Centaurea napifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24732 Cereus weberi Species Sagartiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12173 Zantedeschia aethiopica Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO201 Gmelina arborea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19432 Millettia pinnata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13859 Senecio flavus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14034 Salvia coulteri Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12620 Carum carvi Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15138 Rheum webbianum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15015 Meconopsis napaulensis Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7616 Melanargia galathea Species Nymphalidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11012 Knema attenuata Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7155 Cypripedium calceolus Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15272 Mascarenhasia arborescens Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12680 Perityle vaseyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4267 Ceratocystis clavigera Species Ceratocystidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12555 Aspergillus quadrilineatus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27 Gentiana dahurica Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2421 Picea glauca Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5042 Salpichroa diffusa Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8024 Diplopteraster multipes Species Pterasteridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3963 Hortonia floribunda Species Monimiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO855 Elymnias thryallis Species Nymphalidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4669 Hydnocarpus octandra Species Achariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5078 Turraeanthus mannii Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12977 Solenopsis invicta Species Formicidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2963 Diospyros glaucifolia Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7770 Lactuca laciniata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7816 Cystoseira adriatica Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15597 Calystegia pubescens Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15393 Eucalyptus flocktoniae Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6964 Cistanche tubulosa Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4384 Cetraria aculeata Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24176 Streptomyces fradiae Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO1276 Thonningia sanguinea Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11881 Adenopeltis colliguaya Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO549 Musa X paradisiaca Strain Musaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13710 Lyophyllum shimeji Species Lyophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10680 Cistanche deserticola Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21166 Kalopanax septemlobus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20352 Gentiana straminea Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26017 Dalbergia stipulacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11194 Bombus hortorum Species Apidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3263 Thea sasanqua n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO5212 Ascophyllum nodosum Species Fucaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1539 Artemisia giraldii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29016 Valeriana jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14869 Ormosia panamensis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3391 Jungermannia obovata Species Jungermanniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9780 Merremia umbellata Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO362 Gentiana crassicaulis Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4952 Pertusaria amara Species Pertusariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14218 Spodoptera littoralis Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5552 Solanum sisymbriifolium Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO99 Artemisia porrecta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5588 Bursera tonkinensis Species Burseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14826 Streptomyces mobaraensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4935 Dinemasporium strigosum Species Chaetosphaeriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16175 Trichia floriformis Species Trichiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO691 Tarchonanthus camphoratus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4421 Penicillium cyclopium Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6844 Bulbophyllum protractum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15858 Phoebe formosana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29287 Alectoria ochroleuca Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15755 Thymbra spicata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16516 Centaurea seridis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13230 Pedicularis condensata Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2353 Bituminaria bituminosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  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
NPT30 Individual Protein Cyclooxygenase-1 Homo sapiens IC50 = 75000.0 nM PMID[554490]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 99.2 % PMID[554493]
NPT462 Individual Protein Sucrase-isomaltase Rattus norvegicus Inhibition = 11.03 % PMID[554494]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 3981.1 nM PMID[554491]

☑ 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 NPC248355 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
0.9918 High Similarity NPC302378
0.9837 High Similarity NPC166040
0.9758 High Similarity NPC472024
0.9758 High Similarity NPC80600
0.9683 High Similarity NPC49074
0.9683 High Similarity NPC25821
0.9677 High Similarity NPC270849
0.9677 High Similarity NPC307110
0.9677 High Similarity NPC26653
0.9603 High Similarity NPC162093
0.9524 High Similarity NPC65942
0.9524 High Similarity NPC248307
0.9524 High Similarity NPC9912
0.9457 High Similarity NPC164857
0.9457 High Similarity NPC37468
0.9453 High Similarity NPC48863
0.9453 High Similarity NPC187194
0.9453 High Similarity NPC251981
0.9453 High Similarity NPC13745
0.9449 High Similarity NPC299144
0.9449 High Similarity NPC252833
0.9385 High Similarity NPC470413
0.9385 High Similarity NPC138738
0.938 High Similarity NPC55040
0.938 High Similarity NPC470236
0.9375 High Similarity NPC6836
0.9375 High Similarity NPC69513
0.9375 High Similarity NPC215833
0.9375 High Similarity NPC132895
0.9313 High Similarity NPC212770
0.9313 High Similarity NPC98777
0.9313 High Similarity NPC100389
0.9302 High Similarity NPC476411
0.9302 High Similarity NPC35731
0.9302 High Similarity NPC470881
0.9237 High Similarity NPC59324
0.9237 High Similarity NPC65530
0.9219 High Similarity NPC166168
0.916 High Similarity NPC52277
0.916 High Similarity NPC203230
0.916 High Similarity NPC199459
0.916 High Similarity NPC104167
0.916 High Similarity NPC186418
0.916 High Similarity NPC157554
0.916 High Similarity NPC242028
0.916 High Similarity NPC177035
0.9154 High Similarity NPC87696
0.9154 High Similarity NPC107478
0.9147 High Similarity NPC470270
0.9106 High Similarity NPC269242
0.9106 High Similarity NPC469412
0.9106 High Similarity NPC198734
0.9104 High Similarity NPC189115
0.9104 High Similarity NPC469559
0.9104 High Similarity NPC157816
0.9104 High Similarity NPC60249
0.9104 High Similarity NPC475084
0.9098 High Similarity NPC210478
0.9098 High Similarity NPC202700
0.9098 High Similarity NPC106944
0.9091 High Similarity NPC304152
0.9091 High Similarity NPC195196
0.9077 High Similarity NPC294166
0.9077 High Similarity NPC115022
0.9037 High Similarity NPC185307
0.9037 High Similarity NPC46092
0.9037 High Similarity NPC478239
0.9037 High Similarity NPC470950
0.903 High Similarity NPC76871
0.903 High Similarity NPC469661
0.9024 High Similarity NPC60589
0.9024 High Similarity NPC469708
0.9023 High Similarity NPC226005
0.9015 High Similarity NPC172818
0.9015 High Similarity NPC25695
0.9 High Similarity NPC85799
0.9 High Similarity NPC303422
0.9 High Similarity NPC26080
0.9 High Similarity NPC165686
0.8971 High Similarity NPC473045
0.8971 High Similarity NPC25292
0.8971 High Similarity NPC283995
0.8971 High Similarity NPC129417
0.8971 High Similarity NPC470235
0.8968 High Similarity NPC287429
0.8968 High Similarity NPC109822
0.8968 High Similarity NPC94276
0.8963 High Similarity NPC246947
0.8963 High Similarity NPC476356
0.8939 High Similarity NPC238243
0.8923 High Similarity NPC121376
0.8923 High Similarity NPC473412
0.8923 High Similarity NPC469698
0.8915 High Similarity NPC97326
0.8915 High Similarity NPC86030
0.8915 High Similarity NPC5851
0.8906 High Similarity NPC41706
0.8906 High Similarity NPC147821
0.8906 High Similarity NPC111247
0.8906 High Similarity NPC319625
0.8906 High Similarity NPC118787
0.8906 High Similarity NPC183181
0.8906 High Similarity NPC292056
0.8906 High Similarity NPC163332
0.8905 High Similarity NPC279298
0.8905 High Similarity NPC18979
0.8905 High Similarity NPC476301
0.8905 High Similarity NPC22150
0.8905 High Similarity NPC475096
0.8905 High Similarity NPC38041
0.8905 High Similarity NPC43508
0.8898 High Similarity NPC12308
0.8897 High Similarity NPC252169
0.8897 High Similarity NPC473044
0.8889 High Similarity NPC186406
0.8889 High Similarity NPC472711
0.8872 High Similarity NPC138350
0.8872 High Similarity NPC3293
0.8872 High Similarity NPC40664
0.8872 High Similarity NPC165482
0.8872 High Similarity NPC197723
0.8864 High Similarity NPC188555
0.8864 High Similarity NPC130496
0.8841 High Similarity NPC112861
0.8841 High Similarity NPC199928
0.8841 High Similarity NPC476865
0.8841 High Similarity NPC190714
0.8841 High Similarity NPC125755
0.8841 High Similarity NPC99515
0.8837 High Similarity NPC72529
0.8837 High Similarity NPC40377
0.8832 High Similarity NPC471063
0.8832 High Similarity NPC79429
0.8832 High Similarity NPC471667
0.8832 High Similarity NPC217635
0.8832 High Similarity NPC232228
0.8828 High Similarity NPC178284
0.8828 High Similarity NPC58607
0.8828 High Similarity NPC191037
0.8824 High Similarity NPC140502
0.8824 High Similarity NPC48309
0.8819 High Similarity NPC48990
0.8819 High Similarity NPC293701
0.8819 High Similarity NPC114901
0.881 High Similarity NPC71090
0.881 High Similarity NPC476142
0.8806 High Similarity NPC124149
0.8806 High Similarity NPC477797
0.8806 High Similarity NPC477798
0.8797 High Similarity NPC184938
0.8797 High Similarity NPC101624
0.879 High Similarity NPC135961
0.8779 High Similarity NPC469625
0.8779 High Similarity NPC30043
0.8779 High Similarity NPC469613
0.8777 High Similarity NPC213074
0.8777 High Similarity NPC15956
0.8777 High Similarity NPC227902
0.8777 High Similarity NPC39657
0.8777 High Similarity NPC224674
0.8777 High Similarity NPC31325
0.8777 High Similarity NPC114505
0.8777 High Similarity NPC193473
0.8777 High Similarity NPC275284
0.8769 High Similarity NPC226788
0.8769 High Similarity NPC210623
0.8769 High Similarity NPC470258
0.8769 High Similarity NPC285339
0.8769 High Similarity NPC218856
0.8769 High Similarity NPC218003
0.8769 High Similarity NPC202582
0.8769 High Similarity NPC222004
0.8769 High Similarity NPC295970
0.8769 High Similarity NPC3439
0.8769 High Similarity NPC190629
0.8769 High Similarity NPC273295
0.8768 High Similarity NPC476864
0.8768 High Similarity NPC277867
0.8768 High Similarity NPC476869
0.8768 High Similarity NPC469586
0.8768 High Similarity NPC476866
0.8768 High Similarity NPC161700
0.8768 High Similarity NPC476868
0.8759 High Similarity NPC113680
0.8759 High Similarity NPC278961
0.8759 High Similarity NPC477898
0.875 High Similarity NPC194519
0.875 High Similarity NPC470510
0.8741 High Similarity NPC156376
0.873 High Similarity NPC470804
0.873 High Similarity NPC266045
0.873 High Similarity NPC226712
0.8722 High Similarity NPC170694
0.8714 High Similarity NPC175976
0.8714 High Similarity NPC478237
0.8712 High Similarity NPC16208
0.8712 High Similarity NPC184447
0.8712 High Similarity NPC160991
0.8712 High Similarity NPC35932
0.8712 High Similarity NPC7903

  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 NPC248355 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
0.873 High Similarity NPD1091 Approved
0.8492 Intermediate Similarity NPD1357 Approved
0.8392 Intermediate Similarity NPD1653 Approved
0.8346 Intermediate Similarity NPD3027 Phase 3
0.8295 Intermediate Similarity NPD3705 Approved
0.8214 Intermediate Similarity NPD6674 Discontinued
0.8201 Intermediate Similarity NPD7266 Discontinued
0.8162 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8162 Intermediate Similarity NPD1613 Approved
0.7868 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD228 Approved
0.7795 Intermediate Similarity NPD7843 Approved
0.7794 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7761 Intermediate Similarity NPD2983 Phase 2
0.7761 Intermediate Similarity NPD2982 Phase 2
0.776 Intermediate Similarity NPD2684 Approved
0.7752 Intermediate Similarity NPD7157 Approved
0.7722 Intermediate Similarity NPD7054 Approved
0.7705 Intermediate Similarity NPD291 Approved
0.7687 Intermediate Similarity NPD2981 Phase 2
0.768 Intermediate Similarity NPD290 Approved
0.7673 Intermediate Similarity NPD7074 Phase 3
0.7673 Intermediate Similarity NPD7472 Approved
0.7671 Intermediate Similarity NPD5058 Phase 3
0.763 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD5283 Phase 1
0.7569 Intermediate Similarity NPD1375 Discontinued
0.7566 Intermediate Similarity NPD37 Approved
0.7559 Intermediate Similarity NPD556 Approved
0.7547 Intermediate Similarity NPD3818 Discontinued
0.7536 Intermediate Similarity NPD3018 Phase 2
0.7536 Intermediate Similarity NPD2861 Phase 2
0.7532 Intermediate Similarity NPD4965 Approved
0.7532 Intermediate Similarity NPD4966 Approved
0.7532 Intermediate Similarity NPD4967 Phase 2
0.7531 Intermediate Similarity NPD7808 Phase 3
0.7516 Intermediate Similarity NPD6797 Phase 2
0.75 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD4536 Approved
0.7483 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD4538 Approved
0.7469 Intermediate Similarity NPD7251 Discontinued
0.7466 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD7199 Phase 2
0.7438 Intermediate Similarity NPD7228 Approved
0.7436 Intermediate Similarity NPD6234 Discontinued
0.7423 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD3686 Approved
0.7417 Intermediate Similarity NPD3687 Approved
0.7403 Intermediate Similarity NPD2977 Approved
0.7403 Intermediate Similarity NPD8455 Phase 2
0.7403 Intermediate Similarity NPD2978 Approved
0.7394 Intermediate Similarity NPD1558 Phase 1
0.7372 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD5536 Phase 2
0.7362 Intermediate Similarity NPD7685 Pre-registration
0.7357 Intermediate Similarity NPD4908 Phase 1
0.7348 Intermediate Similarity NPD6671 Approved
0.7347 Intermediate Similarity NPD4237 Approved
0.7347 Intermediate Similarity NPD4236 Phase 3
0.7338 Intermediate Similarity NPD1934 Approved
0.7333 Intermediate Similarity NPD4123 Phase 3
0.7324 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD8651 Approved
0.731 Intermediate Similarity NPD5960 Phase 3
0.731 Intermediate Similarity NPD5588 Approved
0.7292 Intermediate Similarity NPD6653 Approved
0.729 Intermediate Similarity NPD5772 Approved
0.729 Intermediate Similarity NPD5773 Approved
0.7273 Intermediate Similarity NPD4060 Phase 1
0.7273 Intermediate Similarity NPD3620 Phase 2
0.7273 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD1774 Approved
0.7254 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD2677 Approved
0.7246 Intermediate Similarity NPD3685 Discontinued
0.7241 Intermediate Similarity NPD7097 Phase 1
0.723 Intermediate Similarity NPD4162 Approved
0.723 Intermediate Similarity NPD3060 Approved
0.723 Intermediate Similarity NPD1652 Phase 2
0.7226 Intermediate Similarity NPD1610 Phase 2
0.7208 Intermediate Similarity NPD4675 Approved
0.7208 Intermediate Similarity NPD4678 Approved
0.7205 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD6166 Phase 2
0.7205 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD6233 Phase 2
0.7197 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD968 Approved
0.7185 Intermediate Similarity NPD1548 Phase 1
0.7183 Intermediate Similarity NPD3180 Approved
0.7183 Intermediate Similarity NPD3179 Approved
0.7181 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD4110 Phase 3
0.7181 Intermediate Similarity NPD4628 Phase 3
0.7179 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD2231 Phase 2
0.7174 Intermediate Similarity NPD2235 Phase 2
0.7153 Intermediate Similarity NPD3496 Discontinued
0.7152 Intermediate Similarity NPD7240 Approved
0.7152 Intermediate Similarity NPD6559 Discontinued
0.7152 Intermediate Similarity NPD7975 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD3817 Phase 2
0.7133 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD6190 Approved
0.7132 Intermediate Similarity NPD1358 Approved
0.7124 Intermediate Similarity NPD2122 Discontinued
0.7122 Intermediate Similarity NPD4749 Approved
0.7113 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD5735 Approved
0.7101 Intermediate Similarity NPD6842 Approved
0.7101 Intermediate Similarity NPD6841 Approved
0.7101 Intermediate Similarity NPD6843 Phase 3
0.7095 Intermediate Similarity NPD5762 Approved
0.7095 Intermediate Similarity NPD5763 Approved
0.708 Intermediate Similarity NPD5125 Phase 3
0.708 Intermediate Similarity NPD1778 Approved
0.708 Intermediate Similarity NPD6516 Phase 2
0.708 Intermediate Similarity NPD5846 Approved
0.708 Intermediate Similarity NPD5126 Approved
0.7075 Intermediate Similarity NPD4108 Discontinued
0.7073 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD2801 Approved
0.7063 Intermediate Similarity NPD7095 Approved
0.7059 Intermediate Similarity NPD52 Approved
0.7059 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD7526 Approved
0.7047 Intermediate Similarity NPD2424 Discontinued
0.7042 Intermediate Similarity NPD9494 Approved
0.7027 Intermediate Similarity NPD2161 Phase 2
0.7025 Intermediate Similarity NPD6374 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD2560 Approved
0.7025 Intermediate Similarity NPD2563 Approved
0.7023 Intermediate Similarity NPD3022 Approved
0.7023 Intermediate Similarity NPD3021 Approved
0.7014 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD6798 Discontinued
0.7014 Intermediate Similarity NPD3144 Approved
0.7014 Intermediate Similarity NPD3145 Approved
0.7013 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5177 Phase 3
0.6992 Remote Similarity NPD821 Approved
0.6986 Remote Similarity NPD447 Suspended
0.6986 Remote Similarity NPD4340 Discontinued
0.6986 Remote Similarity NPD6355 Discontinued
0.6986 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6986 Remote Similarity NPD5124 Phase 1
0.6981 Remote Similarity NPD3882 Suspended
0.698 Remote Similarity NPD3540 Phase 1
0.6978 Remote Similarity NPD776 Approved
0.6978 Remote Similarity NPD422 Phase 1
0.6975 Remote Similarity NPD3787 Discontinued
0.6972 Remote Similarity NPD6584 Phase 3
0.697 Remote Similarity NPD5844 Phase 1
0.6967 Remote Similarity NPD9365 Approved
0.6966 Remote Similarity NPD2674 Phase 3
0.6966 Remote Similarity NPD4062 Phase 3
0.6954 Remote Similarity NPD4535 Phase 3
0.6954 Remote Similarity NPD6331 Phase 2
0.6948 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6944 Remote Similarity NPD4625 Phase 3
0.6939 Remote Similarity NPD2492 Phase 1
0.6935 Remote Similarity NPD9296 Approved
0.6928 Remote Similarity NPD4357 Discontinued
0.6923 Remote Similarity NPD3134 Approved
0.6923 Remote Similarity NPD6055 Clinical (unspecified phase)
0.6918 Remote Similarity NPD4140 Approved
0.6918 Remote Similarity NPD2238 Phase 2
0.6914 Remote Similarity NPD8127 Discontinued
0.6913 Remote Similarity NPD3539 Phase 1
0.6908 Remote Similarity NPD2219 Phase 1
0.6908 Remote Similarity NPD5307 Clinical (unspecified phase)
0.6899 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6884 Remote Similarity NPD5585 Approved
0.6883 Remote Similarity NPD4739 Approved
0.6882 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6871 Remote Similarity NPD1933 Approved
0.6871 Remote Similarity NPD230 Phase 1
0.6871 Remote Similarity NPD6071 Discontinued
0.6867 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6866 Remote Similarity NPD5535 Approved
0.6863 Remote Similarity NPD6783 Clinical (unspecified phase)
0.6855 Remote Similarity NPD6818 Clinical (unspecified phase)
0.6853 Remote Similarity NPD5647 Approved
0.6853 Remote Similarity NPD558 Phase 2
0.6853 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6028 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6029 Clinical (unspecified phase)
0.6846 Remote Similarity NPD7033 Discontinued
0.6832 Remote Similarity NPD5604 Discontinued
0.6829 Remote Similarity NPD2970 Approved
0.6829 Remote Similarity NPD2969 Approved
0.6821 Remote Similarity NPD7153 Discontinued
0.6818 Remote Similarity NPD1511 Approved
0.6815 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6812 Remote Similarity NPD1182 Approved
0.6809 Remote Similarity NPD1608 Approved
0.6807 Remote Similarity NPD3751 Discontinued
0.6803 Remote Similarity NPD5837 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