Structure

Physi-Chem Properties

Molecular Weight:  168.04
Volume:  162.983
LogP:  1.443
LogD:  1.927
LogS:  -1.492
# Rotatable Bonds:  2
TPSA:  66.76
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.482
Synthetic Accessibility Score:  1.703
Fsp3:  0.125
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  1
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.639
MDCK Permeability:  1.526917185401544e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.013
20% Bioavailability (F20%):  0.008
30% Bioavailability (F30%):  0.848

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.339
Plasma Protein Binding (PPB):  84.05852508544922%
Volume Distribution (VD):  0.655
Pgp-substrate:  16.33272361755371%

ADMET: Metabolism

CYP1A2-inhibitor:  0.873
CYP1A2-substrate:  0.802
CYP2C19-inhibitor:  0.15
CYP2C19-substrate:  0.064
CYP2C9-inhibitor:  0.21
CYP2C9-substrate:  0.791
CYP2D6-inhibitor:  0.187
CYP2D6-substrate:  0.474
CYP3A4-inhibitor:  0.248
CYP3A4-substrate:  0.178

ADMET: Excretion

Clearance (CL):  17.058
Half-life (T1/2):  0.929

ADMET: Toxicity

hERG Blockers:  0.017
Human Hepatotoxicity (H-HT):  0.037
Drug-inuced Liver Injury (DILI):  0.565
AMES Toxicity:  0.224
Rat Oral Acute Toxicity:  0.03
Maximum Recommended Daily Dose:  0.017
Skin Sensitization:  0.574
Carcinogencity:  0.058
Eye Corrosion:  0.126
Eye Irritation:  0.973
Respiratory Toxicity:  0.244

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Similar NPs/Drugs  

  Natural Product: NPC158654

Natural Product ID:  NPC158654
Common Name*:   Methyl Protocatechuate
IUPAC Name:   methyl 3,4-dihydroxybenzoate
Synonyms:   3,4-Dihydroxymethylbenzoate; Methyl 3,4-Dihydroxybenzoate; Methyl Protocatechuate
Standard InCHIKey:  CUFLZUDASVUNOE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
SMILES:  COC(=O)c1ccc(c(c1)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL486027
PubChem CID:   287064
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002279] Benzene and substituted derivatives
        • [CHEMONTID:0000176] Benzoic acids and derivatives
          • [CHEMONTID:0001350] Benzoic acid esters
            • [CHEMONTID:0004701] p-Hydroxybenzoic acid esters
              • [CHEMONTID:0004702] p-Hydroxybenzoic acid alkyl esters

*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
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. DOI[10.1002/hlca.19270100148]
NPO41377 Chaetomium sp. + Bacillus subtilis Species n.a. n.a. n.a. n.a. n.a. DOI[10.1016/j.tet.2016.08.022]
NPO41378 Chaetomium sp. + bacteria Species n.a. n.a. n.a. n.a. n.a. DOI[10.1016/j.tet.2016.08.022]
NPO33309 schleichera oleosa Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[10650082]
NPO18818 Nauclea orientalis Species Rubiaceae Eukaryota Barks n.a. n.a. PMID[11520214]
NPO11248 Tachigalia paniculata n.a. n.a. n.a. leaves n.a. n.a. PMID[12444671]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. n.a. n.a. PMID[12542343]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota roots n.a. n.a. PMID[14664512]
NPO9445 Crocus sativus Species Iridaceae Eukaryota Petals n.a. n.a. PMID[15043425]
NPO5577 Methylobacterium rhodinum Species Methylobacteriaceae Bacteria n.a. n.a. n.a. PMID[15933032]
NPO13968 Garcinia scortechinii Species Clusiaceae Eukaryota fruits n.a. n.a. PMID[16038540]
NPO14358 Rhodobacter sphaeroides Species Rhodobacteraceae Bacteria n.a. n.a. n.a. PMID[1612412]
NPO10872 Aglaia ponapensis Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[17055270]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO8068 Blumea mollis Species Asteraceae Eukaryota n.a. leaf n.a. PMID[18566831]
NPO11769 Eupatorium adenophorum Species Asteraceae Eukaryota Leaves n.a. n.a. PMID[18620454]
NPO29034 Suberea mollis Species Aplysinellidae Eukaryota n.a. red sea n.a. PMID[18656986]
NPO25024 Lycoris traubii Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[19013823]
NPO14162 Chlorophytum borivilianum Species Asparagaceae Eukaryota roots n.a. n.a. PMID[19128156]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO7016 Gardenia tubifera Species Rubiaceae Eukaryota exudate n.a. n.a. PMID[20028108]
NPO12357 Lycopus europaeus Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[20674349]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. root n.a. PMID[2092947]
NPO29141 Panax ginseng Species Araliaceae Eukaryota berry n.a. n.a. PMID[21216145]
NPO11492 Kopsia grandifolia Species Apocynaceae Eukaryota n.a. stem n.a. PMID[21428274]
NPO11492 Kopsia grandifolia Species Apocynaceae Eukaryota n.a. leaf n.a. PMID[21428274]
NPO29034 Suberea mollis Species Aplysinellidae Eukaryota n.a. Red Sea n.a. PMID[21542602]
NPO29034 Suberea mollis Species Aplysinellidae Eukaryota n.a. n.a. n.a. PMID[21542602]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota leaves n.a. n.a. PMID[22272932]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. PMID[24338885]
NPO11605 Senna italica Species Fabaceae Eukaryota n.a. aerial part n.a. PMID[24684761]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. seed n.a. PMID[25172742]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[25320841]
NPO26488 Tagetes patula Species Asteraceae Eukaryota n.a. flower n.a. PMID[25539472]
NPO1795 Fragaria vesca Species Rosaceae Eukaryota n.a. fruit n.a. PMID[26169681]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO18818 Nauclea orientalis Species Rubiaceae Eukaryota n.a. stem n.a. PMID[26749820]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. n.a. n.a. PMID[9677276]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9445 Crocus sativus Species Iridaceae Eukaryota Silk Stigma Style n.a. n.a. Database[FooDB]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13014 Ipomoea cairica Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12357 Lycopus europaeus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15308 Stigma croci n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO26488 Tagetes patula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1795 Fragaria vesca Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18818 Nauclea orientalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10872 Aglaia ponapensis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28862 Crotalaria anagyroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26970 Lygodium flexuosum Species Lygodiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11769 Eupatorium adenophorum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10872 Aglaia ponapensis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28862 Crotalaria anagyroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18818 Nauclea orientalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12357 Lycopus europaeus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3869 Russula delica Species Russulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13014 Ipomoea cairica Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15308 Stigma croci n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO26970 Lygodium flexuosum Species Lygodiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26488 Tagetes patula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3465 Aconitum leucostomum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16703 Isodon lophanthoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4004 Aquilegia ecalcarata Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1795 Fragaria vesca Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29602 Daiswa yunnanensis Species Melanthiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13968 Garcinia scortechinii Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29449 Boehmeria nivea Species Urticaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13014 Ipomoea cairica Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3465 Aconitum leucostomum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26488 Tagetes patula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29449 Boehmeria nivea Species Urticaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1136 Ranunculus ternatus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1795 Fragaria vesca Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26371 Sorghum bicolor Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13467 Anarsia lineatella Species Gelechiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29449 Boehmeria nivea Species Urticaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10872 Aglaia ponapensis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14162 Chlorophytum borivilianum Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21700 Capsicum tetragonum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28862 Crotalaria anagyroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8068 Blumea mollis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11605 Senna italica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11492 Kopsia grandifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12509 Dipterocarpus dyeri Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14057 Apollonias barbujana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14557 Dictyopteris undulata Species Dictyotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28783 Dictyoloma incanescens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29311 Securinega melanthesoides Species Phyllanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16703 Isodon lophanthoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28820 Saccharum spontaneum Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13014 Ipomoea cairica Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29379 Felicia erigeroides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29003 Croton poilanei Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10173 Billbergia buchholtzii Species Bromeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29188 Guatteria melosma Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29413 Lupinus paniculatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9445 Crocus sativus Species Iridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8892 Sordaria araneosa Species Sordariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1136 Ranunculus ternatus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18818 Nauclea orientalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14358 Rhodobacter sphaeroides Species Rhodobacteraceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO7016 Gardenia tubifera Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11248 Tachigalia paniculata n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO3869 Russula delica Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13968 Garcinia scortechinii Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29362 Euonymus sachalinensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26970 Lygodium flexuosum Species Lygodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29046 Tsuga mertensiana Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13766 Ceanothus velutinus Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5191 Penicillium cinerascens Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29199 Lobophytum chevalieri Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26488 Tagetes patula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11998 Ledebouria socialis Species Hyacinthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5577 Methylobacterium rhodinum Species Methylobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO10510 Aconitum naviculare Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO746 Panax innovans Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28754 Thelephora palmata Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12357 Lycopus europaeus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29034 Suberea mollis Species Aplysinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25024 Lycoris traubii Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28666 Strychnos staudtii Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28984 Dasymaschalon sootepense Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4671 Persea mexicana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10550 Artemisia hanseniana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11769 Eupatorium adenophorum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4004 Aquilegia ecalcarata Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO205 Lasianthus fordii Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3465 Aconitum leucostomum Species Ranunculaceae 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
NPT168 Cell Line P388 Mus musculus ED50 = 1.4 ug ml-1 PMID[549895]
NPT4308 Individual Protein Polyphenol oxidase Oryza sativa ID50 = 0.28 uM/ml PMID[549900]
NPT4308 Individual Protein Polyphenol oxidase Oryza sativa Inhibition = 75.4 % PMID[549900]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 580.0 nM PMID[549902]
NPT616 Cell Line MDCK Canis lupus familiaris CC50 > 183070.0 nM PMID[549903]
NPT35 Others n.a. Activity = 0.855 mM PMID[549896]
NPT967 Individual Protein Xanthine dehydrogenase Homo sapiens IC50 = 29640.0 nM PMID[549896]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 100.0 % PMID[549897]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 10.0 % PMID[549897]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 20.0 % PMID[549897]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 60.0 % PMID[549897]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 50.0 % PMID[549897]
NPT22576 ORGANISM Heterodera zeae Heterodera zeae mortality = 70.0 % PMID[549897]
NPT21912 ORGANISM Hylobius abietis Hylobius abietis AFI = -7.0 % PMID[549898]
NPT331 Organism Ralstonia solanacearum Ralstonia solanacearum IZ = 37.0 mm PMID[549899]
NPT331 Organism Ralstonia solanacearum Ralstonia solanacearum IZ = 11.0 mm PMID[549899]
NPT22562 SINGLE PROTEIN Anthrax toxin receptor 2 Homo sapiens IC50 > 300000.0 nM PMID[549901]
NPT954 Individual Protein Carbonic anhydrase XIV Homo sapiens Ki = 890.0 nM PMID[549902]
NPT949 Individual Protein Carbonic anhydrase XII Homo sapiens Ki = 960.0 nM PMID[549902]
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 790.0 nM PMID[549902]
NPT955 Individual Protein Carbonic anhydrase VII Homo sapiens Ki = 810.0 nM PMID[549902]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 710.0 nM PMID[549902]
NPT2 Others Unspecified Ratio CC50/IC50 > 10.02 n.a. PMID[549903]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 18270.0 nM PMID[549903]
NPT2 Others Unspecified IC50 = 78000.0 nM PMID[549904]
NPT21334 CELL-LINE MC3T3-E1 Mus musculus Activity = 110.0 % PMID[549904]
NPT21334 CELL-LINE MC3T3-E1 Mus musculus Activity = 100.0 % PMID[549904]
NPT25083 SINGLE PROTEIN Arginase-1 Bos taurus IC50 = 285000.0 nM PMID[549905]

☑ 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 NPC158654 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
0.9836 High Similarity NPC226855
0.9524 High Similarity NPC283823
0.9524 High Similarity NPC159418
0.952 High Similarity NPC264145
0.9516 High Similarity NPC94810
0.9444 High Similarity NPC111888
0.937 High Similarity NPC156124
0.937 High Similarity NPC239855
0.937 High Similarity NPC1321
0.937 High Similarity NPC304929
0.9286 High Similarity NPC285776
0.925 High Similarity NPC156654
0.9225 High Similarity NPC18646
0.9154 High Similarity NPC475111
0.9154 High Similarity NPC156892
0.9084 High Similarity NPC125417
0.9084 High Similarity NPC95679
0.9084 High Similarity NPC25305
0.9084 High Similarity NPC112068
0.9084 High Similarity NPC110899
0.9023 High Similarity NPC326065
0.9015 High Similarity NPC112135
0.9008 High Similarity NPC156307
0.9 High Similarity NPC131192
0.8968 High Similarity NPC154275
0.8898 High Similarity NPC281020
0.8872 High Similarity NPC239943
0.8855 High Similarity NPC155098
0.8852 High Similarity NPC94298
0.8852 High Similarity NPC27633
0.8833 High Similarity NPC81808
0.8824 High Similarity NPC469615
0.8806 High Similarity NPC75763
0.8806 High Similarity NPC105525
0.8806 High Similarity NPC12218
0.8806 High Similarity NPC225036
0.8806 High Similarity NPC471819
0.88 High Similarity NPC225710
0.8788 High Similarity NPC139519
0.877 High Similarity NPC150919
0.8769 High Similarity NPC318799
0.876 High Similarity NPC4665
0.8759 High Similarity NPC469683
0.8759 High Similarity NPC113397
0.875 High Similarity NPC16651
0.875 High Similarity NPC32163
0.8741 High Similarity NPC290664
0.8722 High Similarity NPC326847
0.8712 High Similarity NPC45404
0.8676 High Similarity NPC91546
0.8647 High Similarity NPC208760
0.8636 High Similarity NPC129889
0.8636 High Similarity NPC307006
0.8629 High Similarity NPC61779
0.8626 High Similarity NPC473777
0.8605 High Similarity NPC117237
0.8605 High Similarity NPC203719
0.8603 High Similarity NPC327187
0.8595 High Similarity NPC148969
0.8593 High Similarity NPC325625
0.8583 High Similarity NPC226250
0.8571 High Similarity NPC204582
0.8571 High Similarity NPC472969
0.8571 High Similarity NPC106406
0.8561 High Similarity NPC50763
0.8561 High Similarity NPC258856
0.8561 High Similarity NPC75295
0.8561 High Similarity NPC473867
0.8551 High Similarity NPC121573
0.8551 High Similarity NPC190587
0.8551 High Similarity NPC22176
0.8551 High Similarity NPC473090
0.8551 High Similarity NPC226738
0.8551 High Similarity NPC229036
0.8551 High Similarity NPC114242
0.8551 High Similarity NPC50221
0.855 High Similarity NPC299010
0.8538 High Similarity NPC473744
0.8529 High Similarity NPC295492
0.8529 High Similarity NPC205751
0.8529 High Similarity NPC474875
0.8529 High Similarity NPC274891
0.8529 High Similarity NPC476819
0.8529 High Similarity NPC26241
0.8529 High Similarity NPC303683
0.8529 High Similarity NPC476820
0.8527 High Similarity NPC475236
0.8516 High Similarity NPC85565
0.8511 High Similarity NPC107636
0.8511 High Similarity NPC98809
0.8511 High Similarity NPC476394
0.8507 High Similarity NPC274613
0.8504 High Similarity NPC67300
0.85 High Similarity NPC229264
0.8496 Intermediate Similarity NPC289572
0.8496 Intermediate Similarity NPC200422
0.8496 Intermediate Similarity NPC157478
0.8496 Intermediate Similarity NPC295406
0.8489 Intermediate Similarity NPC108455
0.8468 Intermediate Similarity NPC240664
0.8462 Intermediate Similarity NPC214620
0.8456 Intermediate Similarity NPC152942
0.8456 Intermediate Similarity NPC278068
0.8456 Intermediate Similarity NPC257173
0.8456 Intermediate Similarity NPC219428
0.8456 Intermediate Similarity NPC207516
0.8456 Intermediate Similarity NPC142703
0.8456 Intermediate Similarity NPC302857
0.8456 Intermediate Similarity NPC37250
0.8455 Intermediate Similarity NPC278102
0.8451 Intermediate Similarity NPC306343
0.8443 Intermediate Similarity NPC95381
0.8438 Intermediate Similarity NPC212541
0.8433 Intermediate Similarity NPC474895
0.8433 Intermediate Similarity NPC248150
0.8433 Intermediate Similarity NPC237330
0.8429 Intermediate Similarity NPC262282
0.8425 Intermediate Similarity NPC322332
0.8425 Intermediate Similarity NPC194416
0.8425 Intermediate Similarity NPC177291
0.8417 Intermediate Similarity NPC134975
0.8409 Intermediate Similarity NPC298268
0.8409 Intermediate Similarity NPC66905
0.8394 Intermediate Similarity NPC191280
0.8394 Intermediate Similarity NPC4796
0.8385 Intermediate Similarity NPC110211
0.8385 Intermediate Similarity NPC204579
0.8385 Intermediate Similarity NPC95309
0.838 Intermediate Similarity NPC42464
0.8374 Intermediate Similarity NPC328593
0.8374 Intermediate Similarity NPC261453
0.8374 Intermediate Similarity NPC33749
0.8372 Intermediate Similarity NPC145134
0.8372 Intermediate Similarity NPC288945
0.8372 Intermediate Similarity NPC184219
0.837 Intermediate Similarity NPC229638
0.837 Intermediate Similarity NPC254832
0.837 Intermediate Similarity NPC204257
0.837 Intermediate Similarity NPC267539
0.837 Intermediate Similarity NPC71108
0.837 Intermediate Similarity NPC176102
0.837 Intermediate Similarity NPC29317
0.8369 Intermediate Similarity NPC178097
0.8359 Intermediate Similarity NPC69403
0.8359 Intermediate Similarity NPC291189
0.8358 Intermediate Similarity NPC168799
0.8358 Intermediate Similarity NPC114116
0.8358 Intermediate Similarity NPC155209
0.8358 Intermediate Similarity NPC288743
0.8347 Intermediate Similarity NPC222084
0.8346 Intermediate Similarity NPC198388
0.8345 Intermediate Similarity NPC192831
0.8345 Intermediate Similarity NPC43158
0.8345 Intermediate Similarity NPC472016
0.8345 Intermediate Similarity NPC299154
0.8345 Intermediate Similarity NPC312256
0.8345 Intermediate Similarity NPC277315
0.8345 Intermediate Similarity NPC258469
0.8333 Intermediate Similarity NPC75695
0.8333 Intermediate Similarity NPC50823
0.8333 Intermediate Similarity NPC477279
0.8321 Intermediate Similarity NPC107672
0.831 Intermediate Similarity NPC120621
0.831 Intermediate Similarity NPC142528
0.831 Intermediate Similarity NPC248257
0.831 Intermediate Similarity NPC17042
0.831 Intermediate Similarity NPC43123
0.831 Intermediate Similarity NPC155910
0.8308 Intermediate Similarity NPC49938
0.8306 Intermediate Similarity NPC474967
0.8306 Intermediate Similarity NPC233669
0.8306 Intermediate Similarity NPC220540
0.8298 Intermediate Similarity NPC9370
0.8298 Intermediate Similarity NPC287495
0.8298 Intermediate Similarity NPC98356
0.8293 Intermediate Similarity NPC264558
0.8286 Intermediate Similarity NPC46161
0.8286 Intermediate Similarity NPC474692
0.8286 Intermediate Similarity NPC287722
0.8286 Intermediate Similarity NPC239608
0.8286 Intermediate Similarity NPC258307
0.8286 Intermediate Similarity NPC50954
0.8284 Intermediate Similarity NPC302844
0.8284 Intermediate Similarity NPC18074
0.8284 Intermediate Similarity NPC61
0.8284 Intermediate Similarity NPC5419
0.8284 Intermediate Similarity NPC25581
0.8281 Intermediate Similarity NPC147654
0.8281 Intermediate Similarity NPC472271
0.8273 Intermediate Similarity NPC477335
0.8273 Intermediate Similarity NPC471027
0.8273 Intermediate Similarity NPC297517
0.8273 Intermediate Similarity NPC477277
0.8273 Intermediate Similarity NPC477278
0.8273 Intermediate Similarity NPC110419
0.8273 Intermediate Similarity NPC13818
0.8273 Intermediate Similarity NPC206095
0.8273 Intermediate Similarity NPC35702
0.8273 Intermediate Similarity NPC224389
0.8268 Intermediate Similarity NPC260837

  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 NPC158654 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
0.937 High Similarity NPD230 Phase 1
0.8852 High Similarity NPD9545 Approved
0.88 High Similarity NPD9269 Phase 2
0.8605 High Similarity NPD9494 Approved
0.848 Intermediate Similarity NPD9268 Approved
0.825 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.8214 Intermediate Similarity NPD6190 Approved
0.8015 Intermediate Similarity NPD943 Approved
0.7956 Intermediate Similarity NPD447 Suspended
0.7953 Intermediate Similarity NPD9493 Approved
0.7914 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7868 Intermediate Similarity NPD3764 Approved
0.7867 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7847 Intermediate Similarity NPD1511 Approved
0.7762 Intermediate Similarity NPD4628 Phase 3
0.7746 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7744 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD1512 Approved
0.7733 Intermediate Similarity NPD2801 Approved
0.7724 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD1934 Approved
0.7632 Intermediate Similarity NPD3882 Suspended
0.7616 Intermediate Similarity NPD1465 Phase 2
0.7616 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD2935 Discontinued
0.7584 Intermediate Similarity NPD3455 Phase 2
0.7559 Intermediate Similarity NPD228 Approved
0.7552 Intermediate Similarity NPD7266 Discontinued
0.7537 Intermediate Similarity NPD1608 Approved
0.7517 Intermediate Similarity NPD8166 Discontinued
0.75 Intermediate Similarity NPD6232 Discontinued
0.75 Intermediate Similarity NPD1240 Approved
0.7483 Intermediate Similarity NPD6386 Approved
0.7483 Intermediate Similarity NPD6385 Approved
0.7453 Intermediate Similarity NPD7685 Pre-registration
0.7451 Intermediate Similarity NPD3817 Phase 2
0.745 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7445 Intermediate Similarity NPD258 Approved
0.7445 Intermediate Similarity NPD257 Approved
0.7429 Intermediate Similarity NPD259 Phase 1
0.7413 Intermediate Similarity NPD1510 Phase 2
0.7407 Intermediate Similarity NPD9717 Approved
0.7394 Intermediate Similarity NPD1607 Approved
0.7376 Intermediate Similarity NPD825 Approved
0.7376 Intermediate Similarity NPD826 Approved
0.7358 Intermediate Similarity NPD7473 Discontinued
0.7351 Intermediate Similarity NPD824 Approved
0.7324 Intermediate Similarity NPD555 Phase 2
0.7323 Intermediate Similarity NPD9266 Approved
0.7323 Intermediate Similarity NPD74 Approved
0.7315 Intermediate Similarity NPD2534 Approved
0.7315 Intermediate Similarity NPD2533 Approved
0.7315 Intermediate Similarity NPD2532 Approved
0.7313 Intermediate Similarity NPD17 Approved
0.7312 Intermediate Similarity NPD3818 Discontinued
0.7284 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD164 Approved
0.7279 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD9569 Approved
0.7248 Intermediate Similarity NPD6799 Approved
0.7246 Intermediate Similarity NPD1203 Approved
0.7244 Intermediate Similarity NPD9267 Approved
0.7244 Intermediate Similarity NPD9264 Approved
0.7244 Intermediate Similarity NPD9263 Approved
0.7241 Intermediate Similarity NPD1551 Phase 2
0.7241 Intermediate Similarity NPD9570 Approved
0.7234 Intermediate Similarity NPD411 Approved
0.7226 Intermediate Similarity NPD5353 Approved
0.7218 Intermediate Similarity NPD5536 Phase 2
0.7195 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6166 Phase 2
0.7188 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD1778 Approved
0.7174 Intermediate Similarity NPD1283 Approved
0.7163 Intermediate Similarity NPD3027 Phase 3
0.7162 Intermediate Similarity NPD3750 Approved
0.716 Intermediate Similarity NPD5844 Phase 1
0.716 Intermediate Similarity NPD7054 Approved
0.7153 Intermediate Similarity NPD1481 Phase 2
0.7152 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1549 Phase 2
0.7134 Intermediate Similarity NPD7075 Discontinued
0.7132 Intermediate Similarity NPD3021 Approved
0.7132 Intermediate Similarity NPD3022 Approved
0.7124 Intermediate Similarity NPD3226 Approved
0.7122 Intermediate Similarity NPD1470 Approved
0.7117 Intermediate Similarity NPD7074 Phase 3
0.7117 Intermediate Similarity NPD7472 Approved
0.7113 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD1358 Approved
0.7086 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD275 Approved
0.7083 Intermediate Similarity NPD274 Approved
0.708 Intermediate Similarity NPD1535 Discovery
0.7078 Intermediate Similarity NPD4380 Phase 2
0.7077 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD6797 Phase 2
0.7066 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD1653 Approved
0.7055 Intermediate Similarity NPD2799 Discontinued
0.7055 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD2182 Approved
0.7051 Intermediate Similarity NPD7819 Suspended
0.7051 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD1241 Discontinued
0.7042 Intermediate Similarity NPD9536 Phase 1
0.7042 Intermediate Similarity NPD9537 Phase 1
0.7041 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD7251 Discontinued
0.7029 Intermediate Similarity NPD3972 Approved
0.7019 Intermediate Similarity NPD5242 Approved
0.7 Intermediate Similarity NPD9256 Approved
0.7 Intermediate Similarity NPD9258 Approved
0.7 Intermediate Similarity NPD1164 Approved
0.7 Intermediate Similarity NPD2354 Approved
0.6993 Remote Similarity NPD2313 Discontinued
0.6992 Remote Similarity NPD690 Clinical (unspecified phase)
0.6992 Remote Similarity NPD9281 Approved
0.6985 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6981 Remote Similarity NPD919 Approved
0.6981 Remote Similarity NPD6234 Discontinued
0.6974 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6974 Remote Similarity NPD3146 Approved
0.6972 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6968 Remote Similarity NPD6599 Discontinued
0.6966 Remote Similarity NPD1933 Approved
0.6966 Remote Similarity NPD1899 Clinical (unspecified phase)
0.696 Remote Similarity NPD1238 Approved
0.6959 Remote Similarity NPD2346 Discontinued
0.6959 Remote Similarity NPD2344 Approved
0.6957 Remote Similarity NPD422 Phase 1
0.6957 Remote Similarity NPD1281 Approved
0.6957 Remote Similarity NPD1201 Approved
0.695 Remote Similarity NPD1019 Discontinued
0.6943 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6934 Remote Similarity NPD4626 Approved
0.6929 Remote Similarity NPD9261 Approved
0.6923 Remote Similarity NPD7411 Suspended
0.6918 Remote Similarity NPD4381 Clinical (unspecified phase)
0.6903 Remote Similarity NPD7458 Discontinued
0.6901 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6899 Remote Similarity NPD3134 Approved
0.6899 Remote Similarity NPD5402 Approved
0.6897 Remote Similarity NPD1613 Approved
0.6897 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6892 Remote Similarity NPD5404 Approved
0.6892 Remote Similarity NPD5406 Approved
0.6892 Remote Similarity NPD5405 Approved
0.6892 Remote Similarity NPD5408 Approved
0.6886 Remote Similarity NPD7808 Phase 3
0.6884 Remote Similarity NPD3496 Discontinued
0.6883 Remote Similarity NPD920 Approved
0.6879 Remote Similarity NPD37 Approved
0.6879 Remote Similarity NPD6801 Discontinued
0.6832 Remote Similarity NPD5494 Approved
0.6828 Remote Similarity NPD6233 Phase 2
0.6826 Remote Similarity NPD7038 Approved
0.6826 Remote Similarity NPD7039 Approved
0.6824 Remote Similarity NPD4308 Phase 3
0.6824 Remote Similarity NPD3748 Approved
0.6821 Remote Similarity NPD4110 Phase 3
0.6821 Remote Similarity NPD7003 Approved
0.6821 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6821 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6818 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6815 Remote Similarity NPD256 Approved
0.6815 Remote Similarity NPD255 Approved
0.6813 Remote Similarity NPD3749 Approved
0.6812 Remote Similarity NPD9384 Approved
0.6812 Remote Similarity NPD9381 Approved
0.6809 Remote Similarity NPD3225 Approved
0.6809 Remote Similarity NPD1876 Approved
0.6797 Remote Similarity NPD4357 Discontinued
0.679 Remote Similarity NPD1247 Approved
0.679 Remote Similarity NPD2821 Approved
0.6788 Remote Similarity NPD1894 Discontinued
0.6779 Remote Similarity NPD2796 Approved
0.6776 Remote Similarity NPD2309 Approved
0.6763 Remote Similarity NPD3847 Discontinued
0.6759 Remote Similarity NPD6798 Discontinued
0.6755 Remote Similarity NPD1243 Approved
0.6755 Remote Similarity NPD2800 Approved
0.6753 Remote Similarity NPD642 Clinical (unspecified phase)
0.6753 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6752 Remote Similarity NPD3684 Discontinued
0.675 Remote Similarity NPD7768 Phase 2
0.675 Remote Similarity NPD4966 Approved
0.675 Remote Similarity NPD4967 Phase 2
0.675 Remote Similarity NPD4965 Approved
0.6746 Remote Similarity NPD9495 Approved
0.6739 Remote Similarity NPD1357 Approved
0.6738 Remote Similarity NPD9622 Approved
0.6736 Remote Similarity NPD6832 Phase 2
0.6735 Remote Similarity NPD6355 Discontinued

  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