Structure

Physi-Chem Properties

Molecular Weight:  150.02
Volume:  125.209
LogP:  -1.786
LogD:  -1.578
LogS:  -0.439
# Rotatable Bonds:  3
TPSA:  115.06
# H-Bond Aceptor:  6
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  6

MedChem Properties

QED Drug-Likeness Score:  0.248
Synthetic Accessibility Score:  3.397
Fsp3:  0.5
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  2
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.677
MDCK Permeability:  0.008829768747091293
Pgp-inhibitor:  0.0
Pgp-substrate:  0.058
Human Intestinal Absorption (HIA):  0.7
20% Bioavailability (F20%):  0.959
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.662
Plasma Protein Binding (PPB):  14.344491958618164%
Volume Distribution (VD):  0.268
Pgp-substrate:  78.6502685546875%

ADMET: Metabolism

CYP1A2-inhibitor:  0.007
CYP1A2-substrate:  0.048
CYP2C19-inhibitor:  0.021
CYP2C19-substrate:  0.077
CYP2C9-inhibitor:  0.005
CYP2C9-substrate:  0.044
CYP2D6-inhibitor:  0.003
CYP2D6-substrate:  0.103
CYP3A4-inhibitor:  0.008
CYP3A4-substrate:  0.021

ADMET: Excretion

Clearance (CL):  1.498
Half-life (T1/2):  0.775

ADMET: Toxicity

hERG Blockers:  0.01
Human Hepatotoxicity (H-HT):  0.047
Drug-inuced Liver Injury (DILI):  0.455
AMES Toxicity:  0.02
Rat Oral Acute Toxicity:  0.027
Maximum Recommended Daily Dose:  0.008
Skin Sensitization:  0.741
Carcinogencity:  0.005
Eye Corrosion:  0.005
Eye Irritation:  0.991
Respiratory Toxicity:  0.888

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  Natural Product: NPC24751

Natural Product ID:  NPC24751
Common Name*:   Cadaverine Tartrate
IUPAC Name:   2,3-dihydroxybutanedioic acid
Synonyms:  
Standard InCHIKey:  FEWJPZIEWOKRBE-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)
SMILES:  C(C(C(=O)O)O)(C(=O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL333714
PubChem CID:   875
21583978
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates
          • [CHEMONTID:0000215] Sugar acids 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
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Seeds n.a. DOI[10.1002/(SICI)1097-0010(199909)79:12<1620::AID-JSFA410>3.0.CO;2-G]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. Nigeria(latitude 80°N and longitude 4°E) 2005; 2006 DOI[10.1002/ejlt.201000080]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1007/s00217-002-0656-1]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1007/s00217-015-2561-4]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11306-010-0259-y]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11306-014-0638-x]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11746-997-0093-1]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota n.a. n.a. DOI[10.1016/j.foodchem.2007.07.014]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota n.a. n.a. DOI[10.1016/j.foodchem.2010.05.061]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1016/j.foodchem.2010.05.061]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1016/j.indcrop.2013.08.051]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.phytol.2008.07.007]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota n.a. n.a. DOI[10.1016/j.ssnmr.2006.05.001]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245]DOI[10.1016/j.yclnex.2017.01.002; 10.31989/ffhd.v6i3.245]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Seeds Plovdiv, Plovdiv region in South Bulgaria DOI[10.1051/CTV/20163101031]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1080/09064710.2011.598543]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1111/j.1365-2621.1989.tb04709.x]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.1111/j.1745-4530.2009.00507.x]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.15835/NBHA4017181]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.17221/540/2012-CJFS]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.2137/145960607781635822]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.2478/aoas-2014-0072]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.3136/NSKKK.48.606]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. DOI[10.3390/agriculture2030244]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[11170689]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. fruit n.a. PMID[11312782]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. leaf n.a. PMID[11312782]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[11408943]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. fruit n.a. PMID[12105962]
NPO28679 Prunus mume Species Rosaceae Eukaryota flowers n.a. n.a. PMID[12193020]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. stem n.a. PMID[12575075]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. leaf n.a. PMID[12575075]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[15563205]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. whole plant n.a. PMID[15577255]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. fruit n.a. PMID[16417304]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. branch n.a. PMID[17202693]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete 2007 PMID[19256538]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[20826702]
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]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[23759170]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO28679 Prunus mume Species Rosaceae Eukaryota fruits n.a. n.a. PMID[24485782]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Stalks n.a. n.a. PMID[24521157]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[25026919]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[25977015]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[26351516]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. bark n.a. PMID[26767291]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. PMID[26767291]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[27556441]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota n.a. n.a. n.a. PMID[27617953]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota Roots n.a. n.a. PMID[28257196]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota Fruits n.a. n.a. PMID[29140705]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Seeds Benedictine Pannonhalma Archabbey, Hungary PMID[29803478]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30188125]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits Schirgiswalde, Germany 2008-Aug PMID[31206724]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits Cracow, Poland 2008-Sep PMID[31206724]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits Schirgiswalde, Germany 2008-Sep PMID[31206724]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits Schirgiswalde, Germany 2008-Oct PMID[31206724]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. PMID[31433178]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[31619015]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO623 Amaranthus hypochondriacus Species Amaranthaceae Eukaryota Flowers São Paulo, Brazil. PMID[32156350]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Flowers n.a. PMID[9301422]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. PMID[9301422]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota n.a. n.a. Database[FooDB]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota Fruits n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28679 Prunus mume Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28679 Prunus mume Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28679 Prunus mume Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31091 Comus officinalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16850 Eucommia ulmoides Species Eucommiaceae 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]
NPO14763 Aloe ferox Species Asphodelaceae 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]
NPO2837 Aloe spicata Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5986 Ziziphus jujuba Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28679 Prunus mume Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17024 Vitis vinifera Species Vitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28679 Prunus mume Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO623 Amaranthus hypochondriacus Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7269 Aronia melanocarpa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12588 Cornus officinalis Species Cornaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15095 Hippophae rhamnoides Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14763 Aloe ferox Species Asphodelaceae 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
NPO623 NPC24751 n.a. Flowers 36.37 ± 0.01 n.a. n.a. mg/g PMID[32156350]
NPO7269 NPC24751 n.a. Fruits 0.321-2.068 n.a. n.a. g/L PMID[31619015]
NPO7269 NPC24751 n.a. Fruits 4.66-5.20 n.a. n.a. g/L DOI[10.1007/s00217-015-2561-4]

☑ 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
NPT2 Others Unspecified Potency n.a. 48261.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61313.1 nM PubChem BioAssay data set

☑ 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 NPC24751 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 NPC100742
1.0 High Similarity NPC97444
1.0 High Similarity NPC192402
1.0 High Similarity NPC19044
1.0 High Similarity NPC121018
0.9487 High Similarity NPC35661
0.8205 Intermediate Similarity NPC159089
0.8043 Intermediate Similarity NPC328954
0.7907 Intermediate Similarity NPC313565
0.7907 Intermediate Similarity NPC259982
0.7907 Intermediate Similarity NPC228782
0.7755 Intermediate Similarity NPC19676
0.7755 Intermediate Similarity NPC323401
0.775 Intermediate Similarity NPC5505
0.775 Intermediate Similarity NPC1037
0.76 Intermediate Similarity NPC6883
0.7556 Intermediate Similarity NPC242655
0.7556 Intermediate Similarity NPC270088
0.7556 Intermediate Similarity NPC38891
0.7551 Intermediate Similarity NPC277878
0.75 Intermediate Similarity NPC191084
0.75 Intermediate Similarity NPC250870
0.75 Intermediate Similarity NPC168052
0.7442 Intermediate Similarity NPC320331
0.74 Intermediate Similarity NPC196612
0.7273 Intermediate Similarity NPC322956
0.7273 Intermediate Similarity NPC325307
0.7209 Intermediate Similarity NPC222792
0.7209 Intermediate Similarity NPC316217
0.7179 Intermediate Similarity NPC307739
0.7179 Intermediate Similarity NPC76217
0.717 Intermediate Similarity NPC327895
0.717 Intermediate Similarity NPC43169
0.717 Intermediate Similarity NPC112224
0.717 Intermediate Similarity NPC93861
0.7083 Intermediate Similarity NPC247546
0.7083 Intermediate Similarity NPC172086
0.6939 Remote Similarity NPC293378
0.6939 Remote Similarity NPC46254
0.6923 Remote Similarity NPC198126
0.6852 Remote Similarity NPC61567
0.6852 Remote Similarity NPC220922
0.6852 Remote Similarity NPC293692
0.6842 Remote Similarity NPC236709
0.675 Remote Similarity NPC261351
0.6731 Remote Similarity NPC65985
0.6667 Remote Similarity NPC198377
0.6667 Remote Similarity NPC325165
0.6607 Remote Similarity NPC323945
0.6596 Remote Similarity NPC320624
0.6596 Remote Similarity NPC318951
0.6596 Remote Similarity NPC319680
0.6512 Remote Similarity NPC103612
0.6512 Remote Similarity NPC24967
0.6491 Remote Similarity NPC320296
0.6481 Remote Similarity NPC68743
0.6481 Remote Similarity NPC60830
0.6429 Remote Similarity NPC179624
0.641 Remote Similarity NPC301586
0.641 Remote Similarity NPC33415
0.6364 Remote Similarity NPC317945
0.6279 Remote Similarity NPC316685
0.6271 Remote Similarity NPC317651
0.6271 Remote Similarity NPC258690
0.625 Remote Similarity NPC292641
0.6222 Remote Similarity NPC128713
0.6154 Remote Similarity NPC320326
0.6098 Remote Similarity NPC320981
0.6071 Remote Similarity NPC3547
0.6053 Remote Similarity NPC165122
0.6034 Remote Similarity NPC17935
0.5952 Remote Similarity NPC187058
0.5952 Remote Similarity NPC182541
0.5952 Remote Similarity NPC197207
0.5952 Remote Similarity NPC149070
0.5952 Remote Similarity NPC212144
0.5952 Remote Similarity NPC127074
0.5897 Remote Similarity NPC3343
0.5873 Remote Similarity NPC32148
0.587 Remote Similarity NPC328950
0.5854 Remote Similarity NPC180423
0.5854 Remote Similarity NPC270334
0.5814 Remote Similarity NPC217218
0.5814 Remote Similarity NPC108238
0.5769 Remote Similarity NPC327542
0.5769 Remote Similarity NPC131770
0.5769 Remote Similarity NPC200618
0.5738 Remote Similarity NPC268243
0.5714 Remote Similarity NPC241404
0.5682 Remote Similarity NPC127142
0.5682 Remote Similarity NPC7814
0.5682 Remote Similarity NPC307027
0.566 Remote Similarity NPC93888
0.566 Remote Similarity NPC270805
0.5652 Remote Similarity NPC321569
0.5641 Remote Similarity NPC82694

  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 NPC24751 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 NPD8604 Approved
1.0 High Similarity NPD8605 Approved
1.0 High Similarity NPD8603 Approved
1.0 High Similarity NPD8602 Approved
1.0 High Similarity NPD8598 Approved
1.0 High Similarity NPD8600 Approved
1.0 High Similarity NPD8599 Approved
1.0 High Similarity NPD8601 Approved
0.7551 Intermediate Similarity NPD9010 Approved
0.7551 Intermediate Similarity NPD9008 Approved
0.7551 Intermediate Similarity NPD65 Approved
0.7551 Intermediate Similarity NPD8960 Approved
0.7551 Intermediate Similarity NPD9011 Approved
0.7551 Intermediate Similarity NPD9007 Approved
0.7551 Intermediate Similarity NPD9009 Approved
0.7551 Intermediate Similarity NPD64 Approved
0.7551 Intermediate Similarity NPD72 Approved
0.7551 Intermediate Similarity NPD66 Approved
0.7179 Intermediate Similarity NPD8205 Approved
0.7179 Intermediate Similarity NPD8202 Approved
0.7105 Intermediate Similarity NPD8619 Approved
0.7105 Intermediate Similarity NPD8617 Approved
0.7083 Intermediate Similarity NPD9005 Phase 3
0.7083 Intermediate Similarity NPD70 Approved
0.7083 Intermediate Similarity NPD9004 Approved
0.7083 Intermediate Similarity NPD9003 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD109 Approved
0.7083 Intermediate Similarity NPD9128 Approved
0.7083 Intermediate Similarity NPD9124 Approved
0.7083 Intermediate Similarity NPD9125 Approved
0.7083 Intermediate Similarity NPD9127 Approved
0.7083 Intermediate Similarity NPD9122 Approved
0.7083 Intermediate Similarity NPD9130 Phase 3
0.7083 Intermediate Similarity NPD9123 Approved
0.7083 Intermediate Similarity NPD108 Approved
0.7083 Intermediate Similarity NPD9121 Approved
0.6981 Remote Similarity NPD73 Approved
0.6939 Remote Similarity NPD71 Approved
0.6939 Remote Similarity NPD9126 Approved
0.6939 Remote Similarity NPD9129 Approved
0.6923 Remote Similarity NPD8618 Approved
0.6923 Remote Similarity NPD55 Approved
0.6923 Remote Similarity NPD8204 Approved
0.6923 Remote Similarity NPD8203 Approved
0.6923 Remote Similarity NPD54 Approved
0.6923 Remote Similarity NPD8206 Approved
0.6852 Remote Similarity NPD8959 Approved
0.6842 Remote Similarity NPD8593 Approved
0.6842 Remote Similarity NPD8594 Approved
0.6667 Remote Similarity NPD9002 Approved
0.6667 Remote Similarity NPD9001 Clinical (unspecified phase)
0.641 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6275 Remote Similarity NPD8964 Approved
0.6271 Remote Similarity NPD8961 Approved
0.6098 Remote Similarity NPD8590 Approved
0.6053 Remote Similarity NPD8592 Approved
0.6053 Remote Similarity NPD8591 Approved
0.5952 Remote Similarity NPD8814 Phase 3
0.5932 Remote Similarity NPD9120 Clinical (unspecified phase)
0.5909 Remote Similarity NPD8596 Approved
0.5873 Remote Similarity NPD897 Approved
0.5873 Remote Similarity NPD896 Approved
0.5873 Remote Similarity NPD898 Approved
0.5778 Remote Similarity NPD8597 Approved
0.5682 Remote Similarity NPD8857 Approved
0.5682 Remote Similarity NPD900 Approved
0.566 Remote Similarity NPD8624 Approved
0.5641 Remote Similarity NPD8207 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