Structure

Physi-Chem Properties

Molecular Weight:  240.02
Volume:  201.232
LogP:  -4.563
LogD:  -0.329
LogS:  -2.891
# Rotatable Bonds:  7
TPSA:  126.64
# H-Bond Aceptor:  6
# H-Bond Donor:  6
# Rings:  0
# Heavy Atoms:  8

MedChem Properties

QED Drug-Likeness Score:  0.336
Synthetic Accessibility Score:  3.497
Fsp3:  0.667
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.227
MDCK Permeability:  0.0033593878615647554
Pgp-inhibitor:  0.0
Pgp-substrate:  0.065
Human Intestinal Absorption (HIA):  0.021
20% Bioavailability (F20%):  0.001
30% Bioavailability (F30%):  0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.476
Plasma Protein Binding (PPB):  10.607405662536621%
Volume Distribution (VD):  0.431
Pgp-substrate:  75.84105682373047%

ADMET: Metabolism

CYP1A2-inhibitor:  0.004
CYP1A2-substrate:  0.016
CYP2C19-inhibitor:  0.053
CYP2C19-substrate:  0.04
CYP2C9-inhibitor:  0.234
CYP2C9-substrate:  0.139
CYP2D6-inhibitor:  0.033
CYP2D6-substrate:  0.164
CYP3A4-inhibitor:  0.013
CYP3A4-substrate:  0.007

ADMET: Excretion

Clearance (CL):  12.17
Half-life (T1/2):  0.724

ADMET: Toxicity

hERG Blockers:  0.032
Human Hepatotoxicity (H-HT):  0.03
Drug-inuced Liver Injury (DILI):  0.002
AMES Toxicity:  0.223
Rat Oral Acute Toxicity:  0.084
Maximum Recommended Daily Dose:  0.003
Skin Sensitization:  0.369
Carcinogencity:  0.134
Eye Corrosion:  0.003
Eye Irritation:  0.073
Respiratory Toxicity:  0.366

Download Data

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

  Natural Product: NPC213876

Natural Product ID:  NPC213876
Common Name*:   2-Azaniumyl-3-[(2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl]Propanoate
IUPAC Name:   2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
Synonyms:  
Standard InCHIKey:  LEVWYRKDKASIDU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
SMILES:  C(C(C(=O)O)N)SSCC(C(=O)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL366563
PubChem CID:   24798687
595
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000265] Carboxylic acids and derivatives
        • [CHEMONTID:0000013] Amino acids, peptides, and analogues
          • [CHEMONTID:0000347] Amino acids and derivatives
            • [CHEMONTID:0000060] Alpha amino acids and derivatives
              • [CHEMONTID:0004313] Cysteine and derivatives

*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

☑ 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
NPO16501 NPC213876 Other n.a. 19 n.a. n.a. mg/100g Database [All-Creatures]
NPO16501 NPC213876 Other n.a. 7 n.a. n.a. mg/100g Database [DTU]
NPO16501 NPC213876 Other n.a. 10000 n.a. n.a. mg/100g Database [DTU]
NPO3938 NPC213876 Other n.a. 12 n.a. n.a. mg/100g Database [DTU]
NPO10339 NPC213876 n.a. Fruits 2 n.a. n.a. mg/100g Database [FooDB]
NPO10339 NPC213876 n.a. Fruits 3 n.a. n.a. mg/100g Database [FooDB]
NPO10339 NPC213876 n.a. Fruits 4 n.a. n.a. mg/100g Database [FooDB]
NPO14992.1 NPC213876 n.a. Fruits 5 n.a. n.a. mg/100g Database [FooDB]
NPO14992.1 NPC213876 n.a. Fruits 12 n.a. n.a. mg/100g Database [FooDB]
NPO14992.1 NPC213876 n.a. Fruits 55 n.a. n.a. mg/100g Database [FooDB]
NPO15336 NPC213876 n.a. Fruits 10 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 1 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 2 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 3 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 4 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 12 n.a. n.a. mg/100g Database [FooDB]
NPO16230 NPC213876 n.a. Fruits 18 n.a. n.a. mg/100g Database [FooDB]
NPO17024 NPC213876 n.a. Fruits 10 n.a. n.a. mg/100g Database [FooDB]
NPO21818 NPC213876 n.a. Fruits 3 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 6 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 7 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 12 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 16 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 36 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 44 n.a. n.a. mg/100g Database [FooDB]
NPO22234 NPC213876 n.a. Fruits 52 n.a. n.a. mg/100g Database [FooDB]
NPO27617 NPC213876 n.a. Fruits 42 n.a. n.a. mg/100g Database [FooDB]
NPO27617 NPC213876 n.a. Fruits 67 n.a. n.a. mg/100g Database [FooDB]
NPO366 NPC213876 n.a. Fruits 1 n.a. n.a. mg/100g Database [FooDB]
NPO366 NPC213876 n.a. Fruits 2 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 1 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 2 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 3 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 4 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 6 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 7 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 16 n.a. n.a. mg/100g Database [FooDB]
NPO4795 NPC213876 n.a. Fruits 19 n.a. n.a. mg/100g Database [FooDB]
NPO7546 NPC213876 n.a. Fruits 2 n.a. n.a. mg/100g Database [FooDB]
NPO7546 NPC213876 n.a. Fruits 3 n.a. n.a. mg/100g Database [FooDB]
NPO14582 NPC213876 n.a. Leaves 3 n.a. n.a. mg/100g Database [FooDB]
NPO14582 NPC213876 n.a. Leaves 4 n.a. n.a. mg/100g Database [FooDB]
NPO1565 NPC213876 n.a. Leaves 4 n.a. n.a. mg/100g Database [FooDB]
NPO26643 NPC213876 n.a. Leaves 10 n.a. n.a. mg/100g Database [FooDB]
NPO2776.1 NPC213876 n.a. Leaves 2 n.a. n.a. mg/100g Database [FooDB]
NPO2776.1 NPC213876 n.a. Leaves 6 n.a. n.a. mg/100g Database [FooDB]
NPO2776.1 NPC213876 n.a. Leaves 16 n.a. n.a. mg/100g Database [FooDB]
NPO10029 NPC213876 n.a. n.a. 270 n.a. n.a. mg/100g Database [FooDB]
NPO11043 NPC213876 n.a. n.a. 18 n.a. n.a. mg/100g Database [FooDB]
NPO11043 NPC213876 n.a. n.a. 19 n.a. n.a. mg/100g Database [FooDB]
NPO11043 NPC213876 n.a. n.a. 20 n.a. n.a. mg/100g Database [FooDB]
NPO11043 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO11120.1 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO11120.3 NPC213876 n.a. n.a. 14 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 110 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 120 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 130 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 140 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 160 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 170 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 190 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 200 n.a. n.a. mg/100g Database [FooDB]
NPO12323 NPC213876 n.a. n.a. 221 n.a. n.a. mg/100g Database [FooDB]
NPO1253 NPC213876 n.a. n.a. 5 n.a. n.a. mg/100g Database [FooDB]
NPO12620 NPC213876 n.a. n.a. 329 n.a. n.a. mg/100g Database [FooDB]
NPO13450.1 NPC213876 n.a. n.a. 1 n.a. n.a. mg/100g Database [FooDB]
NPO13450.1 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO13645 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO14579 NPC213876 n.a. n.a. 36 n.a. n.a. mg/100g Database [FooDB]
NPO14579 NPC213876 n.a. n.a. 220 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 72 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 81 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 85 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 88 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 96 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 98 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 100 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 104 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 110 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 120 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 130 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 140 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 160 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 186 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 190 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 230 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 240 n.a. n.a. mg/100g Database [FooDB]
NPO14821 NPC213876 n.a. n.a. 630 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 10 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 38 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO16501.2 NPC213876 n.a. n.a. 230 n.a. n.a. mg/100g Database [FooDB]
NPO16509 NPC213876 n.a. n.a. 380 n.a. n.a. mg/100g Database [FooDB]
NPO16509 NPC213876 n.a. n.a. 390 n.a. n.a. mg/100g Database [FooDB]
NPO16519 NPC213876 n.a. n.a. 27 n.a. n.a. mg/100g Database [FooDB]
NPO16519 NPC213876 n.a. n.a. 31 n.a. n.a. mg/100g Database [FooDB]
NPO17207 NPC213876 n.a. n.a. 210 n.a. n.a. mg/100g Database [FooDB]
NPO17213 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO17213 NPC213876 n.a. n.a. 160 n.a. n.a. mg/100g Database [FooDB]
NPO17752 NPC213876 n.a. n.a. 41 n.a. n.a. mg/100g Database [FooDB]
NPO17767 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO1802 NPC213876 n.a. n.a. 19 n.a. n.a. mg/100g Database [FooDB]
NPO18720 NPC213876 n.a. n.a. 420 n.a. n.a. mg/100g Database [FooDB]
NPO19227 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO19436 NPC213876 n.a. n.a. 10 n.a. n.a. mg/100g Database [FooDB]
NPO19787 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO19787 NPC213876 n.a. n.a. 3 n.a. n.a. mg/100g Database [FooDB]
NPO19787 NPC213876 n.a. n.a. 4 n.a. n.a. mg/100g Database [FooDB]
NPO20414 NPC213876 n.a. n.a. 28 n.a. n.a. mg/100g Database [FooDB]
NPO20414 NPC213876 n.a. n.a. 190 n.a. n.a. mg/100g Database [FooDB]
NPO20553 NPC213876 n.a. n.a. 8 n.a. n.a. mg/100g Database [FooDB]
NPO20553 NPC213876 n.a. n.a. 99 n.a. n.a. mg/100g Database [FooDB]
NPO20898 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO20898 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO21460 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO22210 NPC213876 n.a. n.a. 10 n.a. n.a. mg/100g Database [FooDB]
NPO22233 NPC213876 n.a. n.a. 12 n.a. n.a. mg/100g Database [FooDB]
NPO22782 NPC213876 n.a. n.a. 250 n.a. n.a. mg/100g Database [FooDB]
NPO22782 NPC213876 n.a. n.a. 330 n.a. n.a. mg/100g Database [FooDB]
NPO24778 NPC213876 n.a. n.a. 440 n.a. n.a. mg/100g Database [FooDB]
NPO24778 NPC213876 n.a. n.a. 460 n.a. n.a. mg/100g Database [FooDB]
NPO25114 NPC213876 n.a. n.a. 480 n.a. n.a. mg/100g Database [FooDB]
NPO25426 NPC213876 n.a. n.a. 320 n.a. n.a. mg/100g Database [FooDB]
NPO25426 NPC213876 n.a. n.a. 330 n.a. n.a. mg/100g Database [FooDB]
NPO25443 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO25443 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO26343 NPC213876 n.a. n.a. 69 n.a. n.a. mg/100g Database [FooDB]
NPO26343 NPC213876 n.a. n.a. 73 n.a. n.a. mg/100g Database [FooDB]
NPO26721 NPC213876 n.a. n.a. 4 n.a. n.a. mg/100g Database [FooDB]
NPO28788 NPC213876 n.a. n.a. 110 n.a. n.a. mg/100g Database [FooDB]
NPO28928 NPC213876 n.a. n.a. 138 n.a. n.a. mg/100g Database [FooDB]
NPO29338 NPC213876 n.a. n.a. 26 n.a. n.a. mg/100g Database [FooDB]
NPO31303 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO31303 NPC213876 n.a. n.a. 8 n.a. n.a. mg/100g Database [FooDB]
NPO31303 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO31303 NPC213876 n.a. n.a. 10 n.a. n.a. mg/100g Database [FooDB]
NPO31303 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO319 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO3776 NPC213876 n.a. n.a. 360 n.a. n.a. mg/100g Database [FooDB]
NPO3776 NPC213876 n.a. n.a. 370 n.a. n.a. mg/100g Database [FooDB]
NPO3987 NPC213876 n.a. n.a. 70 n.a. n.a. mg/100g Database [FooDB]
NPO41024 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO41120 NPC213876 n.a. n.a. 250 n.a. n.a. mg/100g Database [FooDB]
NPO41127 NPC213876 n.a. n.a. 210 n.a. n.a. mg/100g Database [FooDB]
NPO41127 NPC213876 n.a. n.a. 280 n.a. n.a. mg/100g Database [FooDB]
NPO41129 NPC213876 n.a. n.a. 140 n.a. n.a. mg/100g Database [FooDB]
NPO41149 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO41167 NPC213876 n.a. n.a. 190 n.a. n.a. mg/100g Database [FooDB]
NPO41170 NPC213876 n.a. n.a. 83 n.a. n.a. mg/100g Database [FooDB]
NPO41172 NPC213876 n.a. n.a. 180 n.a. n.a. mg/100g Database [FooDB]
NPO42012 NPC213876 n.a. n.a. 37 n.a. n.a. mg/100g Database [FooDB]
NPO42013 NPC213876 n.a. n.a. 220 n.a. n.a. mg/100g Database [FooDB]
NPO42013 NPC213876 n.a. n.a. 222 n.a. n.a. mg/100g Database [FooDB]
NPO42046 NPC213876 n.a. n.a. 1 n.a. n.a. mg/100g Database [FooDB]
NPO42046 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO42046 NPC213876 n.a. n.a. 12 n.a. n.a. mg/100g Database [FooDB]
NPO42046 NPC213876 n.a. n.a. 14 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 5 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 8 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 41 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 120 n.a. n.a. mg/100g Database [FooDB]
NPO4934 NPC213876 n.a. n.a. 230 n.a. n.a. mg/100g Database [FooDB]
NPO5290 NPC213876 n.a. n.a. 4 n.a. n.a. mg/100g Database [FooDB]
NPO5290 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO5290 NPC213876 n.a. n.a. 63 n.a. n.a. mg/100g Database [FooDB]
NPO5353 NPC213876 n.a. n.a. 50 n.a. n.a. mg/100g Database [FooDB]
NPO5353 NPC213876 n.a. n.a. 53 n.a. n.a. mg/100g Database [FooDB]
NPO5353 NPC213876 n.a. n.a. 59 n.a. n.a. mg/100g Database [FooDB]
NPO5353 NPC213876 n.a. n.a. 110 n.a. n.a. mg/100g Database [FooDB]
NPO5353 NPC213876 n.a. n.a. 150 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 1 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 5 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 8 n.a. n.a. mg/100g Database [FooDB]
NPO5386 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO5463 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO5463 NPC213876 n.a. n.a. 210 n.a. n.a. mg/100g Database [FooDB]
NPO549 NPC213876 n.a. n.a. 20 n.a. n.a. mg/100g Database [FooDB]
NPO5954 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO5954 NPC213876 n.a. n.a. 18 n.a. n.a. mg/100g Database [FooDB]
NPO5954 NPC213876 n.a. n.a. 298 n.a. n.a. mg/100g Database [FooDB]
NPO6108 NPC213876 n.a. n.a. 83 n.a. n.a. mg/100g Database [FooDB]
NPO6108 NPC213876 n.a. n.a. 120 n.a. n.a. mg/100g Database [FooDB]
NPO659 NPC213876 n.a. n.a. 140 n.a. n.a. mg/100g Database [FooDB]
NPO659 NPC213876 n.a. n.a. 220 n.a. n.a. mg/100g Database [FooDB]
NPO6997 NPC213876 n.a. n.a. 1 n.a. n.a. mg/100g Database [FooDB]
NPO6997 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 5 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 10 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 36 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 66 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 80 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 170 n.a. n.a. mg/100g Database [FooDB]
NPO7103 NPC213876 n.a. n.a. 253 n.a. n.a. mg/100g Database [FooDB]
NPO7298.3 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO7298.3 NPC213876 n.a. n.a. 16 n.a. n.a. mg/100g Database [FooDB]
NPO7298.3 NPC213876 n.a. n.a. 22 n.a. n.a. mg/100g Database [FooDB]
NPO7530 NPC213876 n.a. n.a. 2 n.a. n.a. mg/100g Database [FooDB]
NPO7576.1 NPC213876 n.a. n.a. 12 n.a. n.a. mg/100g Database [FooDB]
NPO7576.1 NPC213876 n.a. n.a. 14 n.a. n.a. mg/100g Database [FooDB]
NPO7576.1 NPC213876 n.a. n.a. 18 n.a. n.a. mg/100g Database [FooDB]
NPO7576.1 NPC213876 n.a. n.a. 23 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 1 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 5 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 11 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 15 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 20 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 21 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 22 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 27 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 59 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. n.a. 17 n.a. n.a. mg/100g Database [FooDB]
NPO7635 NPC213876 n.a. n.a. 74 n.a. n.a. mg/100g Database [FooDB]
NPO7635 NPC213876 n.a. n.a. 480 n.a. n.a. mg/100g Database [FooDB]
NPO7635 NPC213876 n.a. n.a. 650 n.a. n.a. mg/100g Database [FooDB]
NPO7732 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO784 NPC213876 n.a. n.a. 75 n.a. n.a. mg/100g Database [FooDB]
NPO784 NPC213876 n.a. n.a. 680 n.a. n.a. mg/100g Database [FooDB]
NPO7925 NPC213876 n.a. n.a. 6 n.a. n.a. mg/100g Database [FooDB]
NPO7925 NPC213876 n.a. n.a. 7 n.a. n.a. mg/100g Database [FooDB]
NPO7925 NPC213876 n.a. n.a. 8 n.a. n.a. mg/100g Database [FooDB]
NPO7960 NPC213876 n.a. n.a. 290 n.a. n.a. mg/100g Database [FooDB]
NPO8108 NPC213876 n.a. n.a. 3 n.a. n.a. mg/100g Database [FooDB]
NPO8171 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO8210 NPC213876 n.a. n.a. 369 n.a. n.a. mg/100g Database [FooDB]
NPO8255 NPC213876 n.a. n.a. 58 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 9 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 76 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 81 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 92 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 99 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 110 n.a. n.a. mg/100g Database [FooDB]
NPO8541 NPC213876 n.a. n.a. 160 n.a. n.a. mg/100g Database [FooDB]
NPO8896 NPC213876 n.a. n.a. 280 n.a. n.a. mg/100g Database [FooDB]
NPO8896 NPC213876 n.a. n.a. 350 n.a. n.a. mg/100g Database [FooDB]
NPO9299 NPC213876 n.a. n.a. 190 n.a. n.a. mg/100g Database [FooDB]
NPO9498 NPC213876 n.a. n.a. 297 n.a. n.a. mg/100g Database [FooDB]
NPO13642 NPC213876 n.a. Roots 5 n.a. n.a. mg/100g Database [FooDB]
NPO163 NPC213876 n.a. Roots 1 n.a. n.a. mg/100g Database [FooDB]
NPO163 NPC213876 n.a. Roots 10 n.a. n.a. mg/100g Database [FooDB]
NPO163 NPC213876 n.a. Roots 57 n.a. n.a. mg/100g Database [FooDB]
NPO25583.1 NPC213876 n.a. Roots 1 n.a. n.a. mg/100g Database [FooDB]
NPO26721 NPC213876 n.a. Roots 4 n.a. n.a. mg/100g Database [FooDB]
NPO7539.1 NPC213876 n.a. Roots 1 n.a. n.a. mg/100g Database [FooDB]
NPO7539.1 NPC213876 n.a. Roots 14 n.a. n.a. mg/100g Database [FooDB]
NPO7576.2 NPC213876 n.a. Roots 7 n.a. n.a. mg/100g Database [FooDB]
NPO9865 NPC213876 n.a. Roots 2 n.a. n.a. mg/100g Database [FooDB]
NPO18642 NPC213876 n.a. Stalks 1 n.a. n.a. mg/100g Database [FooDB]
NPO21582 NPC213876 n.a. Tubers 28 n.a. n.a. mg/100g Database [FooDB]
NPO2848 NPC213876 n.a. Tubers 18 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 2 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 15 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 16 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 18 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 40 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 41 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 67 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 69 n.a. n.a. mg/100g Database [FooDB]
NPO4359 NPC213876 n.a. Tubers 89 n.a. n.a. mg/100g Database [FooDB]

☑ 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
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 707.9 nM PMID[505342]
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 143.8 nM PMID[505343]
NPT27 Others Unspecified "" Inhibitory concentration = 20.0 mM PMID[505341]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 44.44 % PMID[505345]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 10.62 % PMID[505346]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.05 % PMID[505347]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[505348]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[505348]

☑ 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 NPC213876 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC185755
0.913 High Similarity NPC125736
0.913 High Similarity NPC114990
0.8667 High Similarity NPC49952
0.8667 High Similarity NPC228932
0.8667 High Similarity NPC136476
0.8605 High Similarity NPC254482
0.8605 High Similarity NPC110533
0.8605 High Similarity NPC317691
0.8605 High Similarity NPC326808
0.8478 Intermediate Similarity NPC204364
0.8125 Intermediate Similarity NPC152451
0.8125 Intermediate Similarity NPC170739
0.8125 Intermediate Similarity NPC193989
0.8085 Intermediate Similarity NPC118187
0.7959 Intermediate Similarity NPC319175
0.7917 Intermediate Similarity NPC318523
0.7692 Intermediate Similarity NPC102815
0.766 Intermediate Similarity NPC191136
0.7647 Intermediate Similarity NPC317815
0.7556 Intermediate Similarity NPC121517
0.7556 Intermediate Similarity NPC168375
0.7556 Intermediate Similarity NPC237525
0.7556 Intermediate Similarity NPC326992
0.7556 Intermediate Similarity NPC53449
0.7556 Intermediate Similarity NPC326212
0.75 Intermediate Similarity NPC145235
0.75 Intermediate Similarity NPC198196
0.7442 Intermediate Similarity NPC116709
0.7442 Intermediate Similarity NPC272614
0.7442 Intermediate Similarity NPC21290
0.7321 Intermediate Similarity NPC321419
0.7292 Intermediate Similarity NPC329263
0.7273 Intermediate Similarity NPC63621
0.7234 Intermediate Similarity NPC291186
0.7234 Intermediate Similarity NPC167986
0.7143 Intermediate Similarity NPC306238
0.7143 Intermediate Similarity NPC248970
0.7143 Intermediate Similarity NPC297220
0.7091 Intermediate Similarity NPC283786
0.7091 Intermediate Similarity NPC82239
0.7083 Intermediate Similarity NPC198301
0.7083 Intermediate Similarity NPC132307
0.7083 Intermediate Similarity NPC325097
0.7083 Intermediate Similarity NPC126925
0.7 Intermediate Similarity NPC181588
0.7 Intermediate Similarity NPC136159
0.6949 Remote Similarity NPC289691
0.6939 Remote Similarity NPC208793
0.6939 Remote Similarity NPC285322
0.6939 Remote Similarity NPC118459
0.6939 Remote Similarity NPC327698
0.6863 Remote Similarity NPC140872
0.6863 Remote Similarity NPC153370
0.6863 Remote Similarity NPC93081
0.6833 Remote Similarity NPC325597
0.6833 Remote Similarity NPC174304
0.6809 Remote Similarity NPC66043
0.6731 Remote Similarity NPC324825
0.6731 Remote Similarity NPC316231
0.6731 Remote Similarity NPC112890
0.6667 Remote Similarity NPC9294
0.6667 Remote Similarity NPC316168
0.6667 Remote Similarity NPC126779
0.6667 Remote Similarity NPC219143
0.6667 Remote Similarity NPC329495
0.6667 Remote Similarity NPC226265
0.6667 Remote Similarity NPC16947
0.6604 Remote Similarity NPC315977
0.6604 Remote Similarity NPC137958
0.6604 Remote Similarity NPC273330
0.6508 Remote Similarity NPC319046
0.6471 Remote Similarity NPC309658
0.6429 Remote Similarity NPC327831
0.6415 Remote Similarity NPC328378
0.6415 Remote Similarity NPC270805
0.6415 Remote Similarity NPC62045
0.6415 Remote Similarity NPC226027
0.6415 Remote Similarity NPC245027
0.6415 Remote Similarity NPC162620
0.6415 Remote Similarity NPC174246
0.6415 Remote Similarity NPC286989
0.6415 Remote Similarity NPC84636
0.6415 Remote Similarity NPC93888
0.6415 Remote Similarity NPC43204
0.6383 Remote Similarity NPC18188
0.6364 Remote Similarity NPC190184
0.6364 Remote Similarity NPC197087
0.6364 Remote Similarity NPC114517
0.6316 Remote Similarity NPC325985
0.625 Remote Similarity NPC321118
0.625 Remote Similarity NPC322091
0.625 Remote Similarity NPC183845
0.625 Remote Similarity NPC279661
0.625 Remote Similarity NPC316889
0.625 Remote Similarity NPC60672
0.62 Remote Similarity NPC107645
0.619 Remote Similarity NPC126681
0.617 Remote Similarity NPC69179
0.614 Remote Similarity NPC10915
0.614 Remote Similarity NPC2801
0.6119 Remote Similarity NPC315897
0.6034 Remote Similarity NPC38463
0.6 Remote Similarity NPC321536
0.5932 Remote Similarity NPC278209
0.5902 Remote Similarity NPC177191
0.5902 Remote Similarity NPC143722
0.5893 Remote Similarity NPC155156
0.5893 Remote Similarity NPC200550
0.5882 Remote Similarity NPC276294
0.5862 Remote Similarity NPC322573
0.5833 Remote Similarity NPC189301
0.5833 Remote Similarity NPC176164
0.5833 Remote Similarity NPC216443
0.5806 Remote Similarity NPC322206
0.5769 Remote Similarity NPC323974
0.5738 Remote Similarity NPC316826
0.5738 Remote Similarity NPC327748
0.5738 Remote Similarity NPC321468
0.5738 Remote Similarity NPC320598
0.5738 Remote Similarity NPC317143
0.5738 Remote Similarity NPC254541
0.5667 Remote Similarity NPC317147
0.5667 Remote Similarity NPC318260
0.5652 Remote Similarity NPC14778
0.5645 Remote Similarity NPC329564
0.5645 Remote Similarity NPC68974
0.5645 Remote Similarity NPC327170
0.5636 Remote Similarity NPC227850
0.5636 Remote Similarity NPC327542

  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 NPC213876 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
1.0 High Similarity NPD8982 Approved
0.8696 High Similarity NPD8873 Approved
0.8605 High Similarity NPD8215 Approved
0.8605 High Similarity NPD8214 Approved
0.8125 Intermediate Similarity NPD9021 Approved
0.8125 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.8125 Intermediate Similarity NPD8802 Approved
0.7959 Intermediate Similarity NPD9025 Approved
0.7647 Intermediate Similarity NPD8849 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD329 Discontinued
0.75 Intermediate Similarity NPD9020 Approved
0.75 Intermediate Similarity NPD8801 Approved
0.7442 Intermediate Similarity NPD8211 Approved
0.7442 Intermediate Similarity NPD8210 Phase 3
0.7234 Intermediate Similarity NPD8805 Approved
0.7234 Intermediate Similarity NPD8804 Approved
0.72 Intermediate Similarity NPD9213 Approved
0.72 Intermediate Similarity NPD9214 Phase 3
0.7143 Intermediate Similarity NPD8870 Approved
0.7083 Intermediate Similarity NPD8798 Approved
0.7 Intermediate Similarity NPD8810 Clinical (unspecified phase)
0.6964 Remote Similarity NPD8848 Approved
0.6939 Remote Similarity NPD8610 Approved
0.6863 Remote Similarity NPD8808 Approved
0.6863 Remote Similarity NPD8614 Approved
0.6863 Remote Similarity NPD8809 Approved
0.6833 Remote Similarity NPD348 Approved
0.6774 Remote Similarity NPD4241 Registered
0.6731 Remote Similarity NPD9044 Approved
0.6724 Remote Similarity NPD902 Approved
0.6667 Remote Similarity NPD9420 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8208 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8216 Approved
0.6667 Remote Similarity NPD4242 Approved
0.6667 Remote Similarity NPD8209 Phase 2
0.6613 Remote Similarity NPD886 Clinical (unspecified phase)
0.6604 Remote Similarity NPD8872 Phase 3
0.6604 Remote Similarity NPD8871 Approved
0.6538 Remote Similarity NPD8577 Discontinued
0.6508 Remote Similarity NPD337 Discontinued
0.6415 Remote Similarity NPD9017 Approved
0.6415 Remote Similarity NPD9018 Approved
0.6415 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6415 Remote Similarity NPD8624 Approved
0.64 Remote Similarity NPD8869 Approved
0.6383 Remote Similarity NPD8623 Phase 1
0.6364 Remote Similarity NPD8851 Phase 1
0.6364 Remote Similarity NPD8785 Approved
0.6364 Remote Similarity NPD9386 Approved
0.6327 Remote Similarity NPD8609 Approved
0.625 Remote Similarity NPD9452 Clinical (unspecified phase)
0.6212 Remote Similarity NPD2262 Clinical (unspecified phase)
0.619 Remote Similarity NPD7371 Approved
0.6119 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6102 Remote Similarity NPD9433 Approved
0.5962 Remote Similarity NPD397 Phase 2
0.5873 Remote Similarity NPD364 Discontinued
0.5769 Remote Similarity NPD9019 Approved
0.5763 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5763 Remote Similarity NPD8979 Approved
0.5763 Remote Similarity NPD8980 Approved
0.5714 Remote Similarity NPD51 Approved
0.5714 Remote Similarity NPD7368 Approved
0.5714 Remote Similarity NPD7367 Approved
0.5625 Remote Similarity NPD8597 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