Structure

Physi-Chem Properties

Molecular Weight:  119.02
Volume:  101.329
LogP:  -0.307
LogD:  -0.215
LogS:  0.564
# Rotatable Bonds:  3
TPSA:  80.44
# H-Bond Aceptor:  5
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.41
Synthetic Accessibility Score:  2.738
Fsp3:  0.667
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.44
MDCK Permeability:  0.0017713441047817469
Pgp-inhibitor:  0.001
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.015
20% Bioavailability (F20%):  0.002
30% Bioavailability (F30%):  0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.215
Plasma Protein Binding (PPB):  34.724952697753906%
Volume Distribution (VD):  0.273
Pgp-substrate:  68.17574310302734%

ADMET: Metabolism

CYP1A2-inhibitor:  0.01
CYP1A2-substrate:  0.069
CYP2C19-inhibitor:  0.042
CYP2C19-substrate:  0.056
CYP2C9-inhibitor:  0.014
CYP2C9-substrate:  0.851
CYP2D6-inhibitor:  0.014
CYP2D6-substrate:  0.166
CYP3A4-inhibitor:  0.011
CYP3A4-substrate:  0.024

ADMET: Excretion

Clearance (CL):  6.987
Half-life (T1/2):  0.857

ADMET: Toxicity

hERG Blockers:  0.01
Human Hepatotoxicity (H-HT):  0.843
Drug-inuced Liver Injury (DILI):  0.072
AMES Toxicity:  0.801
Rat Oral Acute Toxicity:  0.227
Maximum Recommended Daily Dose:  0.149
Skin Sensitization:  0.526
Carcinogencity:  0.099
Eye Corrosion:  0.975
Eye Irritation:  0.983
Respiratory Toxicity:  0.083

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  Natural Product: NPC124886

Natural Product ID:  NPC124886
Common Name*:   WBLZUCOIBUDNBV-UHFFFAOYSA-N
IUPAC Name:   n.a.
Synonyms:   3-Nitroporpionic Acid; 3-Nitropropionate; 3-Nitropropionic Acid
Standard InCHIKey:  WBLZUCOIBUDNBV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
SMILES:  C(CN(=O)=O)C(=O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL451226
PubChem CID:   1678
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0003630] Organic 1,3-dipolar compounds
      • [CHEMONTID:0003631] Allyl-type 1,3-dipolar organic compounds
        • [CHEMONTID:0001152] Organic nitro compounds
          • [CHEMONTID:0004117] C-nitro compounds

*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
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10344559]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10344578]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10348041]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10604756]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10695669]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10724004]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10994816]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11099231]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11132958]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[11374954]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11374972]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[11473415]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[14738393]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[15332848]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Australian n.a. PMID[15497950]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15813185]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15844966]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[15921404]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[1593283]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15974616]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16180833]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[1666120]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16724845]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16830891]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. collected from vertical slopes between 33 and 40 m from Knife Cape Manado, Indonesia 2002-May PMID[16872140]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. collected from vertical slopes between 33 and 40 m from Knife Cape Manado, Indonesia 2004-Mar PMID[16872140]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. collected from vertical slopes between 33 and 40 m from Knife Cape Manado, Indonesia n.a. PMID[16872140]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. Indonesian n.a. PMID[16872140]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16872146]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17125235]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17315965]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17551212]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17608531]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17844998]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17887721]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17917237]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18044841]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18081255]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Indonesian n.a. PMID[18081255]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[18198840]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18205372]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. Northwest Territories, Canada 1995 PMID[18327911]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18327911]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18666798]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[18776684]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. at 1020 m depth from Chuuk Atoll, Federated States of Micronesia n.a. PMID[18824352]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19007176]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19129624]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19191549]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19856955]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19883065]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20092333]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[20230038]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20545334]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[20836523]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21028889]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21028891]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[21090727]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21314175]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[21639131]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21728289]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. latex n.a. PMID[21751787]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21807523]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21873059]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. latex n.a. PMID[21879726]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[22145663]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22574670]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22583058]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22591466]
NPO33080 synoicum sp. Species Polyclinidae Eukaryota n.a. n.a. n.a. PMID[22652254]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22758660]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[22775474]
NPO33080 synoicum sp. Species Polyclinidae Eukaryota n.a. n.a. n.a. PMID[23145909]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[23387796]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[23662937]
NPO33080 synoicum sp. Species Polyclinidae Eukaryota n.a. n.a. n.a. PMID[23747224]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24592993]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24754815]
NPO33616 Coscinoderma sp. Species Spongiidae Eukaryota n.a. at a depth of 15 m off the coast of Weno Island, Chuuk state, Micronesia 2010-FEB PMID[24828374]
NPO33616 Coscinoderma sp. Species Spongiidae Eukaryota n.a. at a depth of 15 m off the coast of Weno Island, Chuuk state, Federated States of Micronesia 2010-FEB PMID[24828374]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24878306]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24964393]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25211234]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25455147]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25495422]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25537064]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25918793]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[25934225]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26035239]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26465675]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[26551342]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26798949]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[26863083]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[26905826]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[27336796]
NPO33280 Acanthostrongylophora sp. Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[28452477]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31013087]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31298537]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[31894983]
NPO40655 Synoicum sp. Ascidian Strain Polyclinidae Eukaryota n.a. n.a. n.a. PMID[31967465]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[32243140]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[32298122]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. Indo-Pacific n.a. PMID[7494145]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8501018]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[8784423]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8931733]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[8982334]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9031666]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9031676]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9066767]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9066768]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9186568]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[9531983]
NPO30376 Streptomyces sp. Species Streptomycetaceae Bacteria n.a. mycelium n.a. PMID[9711246]
NPO32617 dysidea sp. Species Dysideidae Eukaryota n.a. n.a. n.a. PMID[9748373]

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

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 70757.6 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 56706.8 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 109.6 nM PubChem BioAssay data set
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 50700.0 nM PMID[534693]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 50700.0 nM PMID[534695]
NPT4391 Individual Protein Isocitrate lyase Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) IC50 = 6.05 ug.mL-1 PMID[534696]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis Inhibition = 63.2 % PMID[534697]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 50700.0 nM PMID[534699]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 51000.0 nM PMID[534700]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 6309.6 nM PMID[534701]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 25118.9 nM PMID[534702]
NPT2930 Individual Protein Hemoglobin beta chain Homo sapiens Potency = 12589.3 nM PMID[534703]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 631.0 nM PMID[534701]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis Inhibition = 65.99 % PMID[534704]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 32642.7 nM PMID[534705]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 39810.7 nM PMID[534705]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 4.2 ug.mL-1 PMID[534706]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 9000.0 nM PMID[534708]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis IC50 = 116000.0 nM PMID[534709]
NPT189 Cell Line Vero Chlorocebus aethiops CC50 < 524900.0 nM PMID[534709]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 56234.1 nM PMID[534710]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 6000.0 nM PMID[534711]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 38600.0 nM PMID[534713]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis Inhibition = 67.0 % PMID[534714]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis Inhibition = 25.0 % PMID[534715]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 819.9 nM PMID[534710]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 53900.0 nM PMID[534716]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 562.3 nM PMID[534710]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 13910.0 nM PMID[534717]
NPT4392 Individual Protein Isocitrate lyase Mycobacterium tuberculosis IC50 = 50700.0 nM PMID[534718]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 692500.0 nM PMID[534721]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 17270.0 nM PMID[534722]
NPT1087 Individual Protein Isocitrate lyase Candida albicans IC50 = 17000.0 nM PMID[534729]
NPT2 Others Unspecified Potency n.a. 1.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17773.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1131.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 79391.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4364.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 70757.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56706.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4504.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63062.8 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 63626.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 50540 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63626.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 489.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 28169.1 nM PubChem BioAssay data set
NPT20 Organism Candida albicans Candida albicans IC50 = 845000.0 nM PMID[534693]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 3300.0 nM PMID[534694]
NPT20 Organism Candida albicans Candida albicans MIC > 1690000.0 nM PMID[534695]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 14125.4 nM PMID[534701]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 63.1 nM PMID[534702]
NPT2 Others Unspecified IC50 = 27900.0 nM PMID[534707]
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis MIC > 419920.0 nM PMID[534709]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 419920.0 nM PMID[534709]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 707.9 nM PMID[534705]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 89125.1 nM PMID[534710]
NPT2 Others Unspecified IC50 = 1000.0 nM PMID[534712]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 MIC = 200.0 ug.mL-1 PMID[534717]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 MIC > 200.0 ug.mL-1 PMID[534717]
NPT2 Others Unspecified MIC = 2.5 ug.mL-1 PMID[534719]
NPT2 Others Unspecified IC50 > 100000.0 nM PMID[534719]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 12.5 ug.mL-1 PMID[534720]
NPT115 Organism Mycobacterium tuberculosis H37Ra Mycobacterium tuberculosis H37Ra MIC = 50.0 ug.mL-1 PMID[534720]
NPT2 Others Unspecified Inhibition = 25.0 % PMID[534721]
NPT2 Others Unspecified Selectivity Index < 0.7 n.a. PMID[534721]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 1000000.0 nM PMID[534721]
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC > 1000000.0 nM PMID[534721]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC > 1000000.0 nM PMID[534721]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC > 100000.0 nM PMID[534721]
NPT2 Others Unspecified IC50 = 4.2 ug.mL-1 PMID[534723]
NPT2 Others Unspecified Potency n.a. 25118.9 nM PMID[534724]
NPT2 Others Unspecified IC50 = 2.5 ug.mL-1 PMID[534725]
NPT2 Others Unspecified IC50 = 19000.0 nM PMID[534726]
NPT2 Others Unspecified Inhibition = 25.0 % PMID[534728]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[534730]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[534730]
NPT27420 SINGLE PROTEIN Isocitrate lyase 1 Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) IC50 = 14700.0 nM PMID[534727]
NPT27420 SINGLE PROTEIN Isocitrate lyase 1 Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh) Tm = 40.9 degrees C PMID[534727]

☑ 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 NPC124886 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
0.6842 Remote Similarity NPC114517
0.6739 Remote Similarity NPC316168
0.6053 Remote Similarity NPC304836
0.5778 Remote Similarity NPC237525
0.5778 Remote Similarity NPC66043
0.5778 Remote Similarity NPC326212
0.5625 Remote Similarity NPC285322
0.5625 Remote Similarity NPC208793

  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 NPC124886 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
0.6739 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6739 Remote Similarity NPD8209 Phase 2
0.5625 Remote Similarity NPD8610 Approved

  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