Structure

Physi-Chem Properties

Molecular Weight:  196.15
Volume:  225.779
LogP:  3.295
LogD:  2.792
LogS:  -2.927
# Rotatable Bonds:  6
TPSA:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.498
Synthetic Accessibility Score:  3.408
Fsp3:  0.583
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
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:  -4.462
MDCK Permeability:  2.5581757654435933e-05
Pgp-inhibitor:  0.369
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.007
20% Bioavailability (F20%):  0.384
30% Bioavailability (F30%):  0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.899
Plasma Protein Binding (PPB):  82.26771545410156%
Volume Distribution (VD):  1.783
Pgp-substrate:  20.481178283691406%

ADMET: Metabolism

CYP1A2-inhibitor:  0.258
CYP1A2-substrate:  0.161
CYP2C19-inhibitor:  0.161
CYP2C19-substrate:  0.842
CYP2C9-inhibitor:  0.038
CYP2C9-substrate:  0.196
CYP2D6-inhibitor:  0.091
CYP2D6-substrate:  0.113
CYP3A4-inhibitor:  0.398
CYP3A4-substrate:  0.314

ADMET: Excretion

Clearance (CL):  6.363
Half-life (T1/2):  0.507

ADMET: Toxicity

hERG Blockers:  0.018
Human Hepatotoxicity (H-HT):  0.667
Drug-inuced Liver Injury (DILI):  0.093
AMES Toxicity:  0.006
Rat Oral Acute Toxicity:  0.011
Maximum Recommended Daily Dose:  0.02
Skin Sensitization:  0.877
Carcinogencity:  0.297
Eye Corrosion:  0.831
Eye Irritation:  0.97
Respiratory Toxicity:  0.073

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

  Natural Product: NPC15912

Natural Product ID:  NPC15912
Common Name*:   Linalyl Acetate
IUPAC Name:   3,7-dimethylocta-1,6-dien-3-yl acetate
Synonyms:   Linalyl Acetate
Standard InCHIKey:  UWKAYLJWKGQEPM-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
SMILES:  C=CC(C)(CCC=C(C)C)OC(=O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL502773
PubChem CID:   8294
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001549] Monoterpenoids
          • [CHEMONTID:0001127] Acyclic monoterpenoids

*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
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. leaf n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. flower n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. stem n.a. DOI[10.1007/s11418-006-0112-9]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. DOI[10.1016/0045-6535(91)90110-Y]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jep.2005.01.054]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(99)00119-3]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(99)00119-3]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[10096857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. fruit n.a. PMID[10606547]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[10606602]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Leaves n.a. n.a. PMID[12088434]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. leaf n.a. PMID[15388977]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15877880]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[16249088]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Leaves the campus of Panjab University, Chandigarh, India PMID[16989303]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. stem n.a. PMID[17202689]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[17996677]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota seeds n.a. n.a. PMID[17998162]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. Northeastern Regional Plant Introduction Station at Geneva 1966, 1967, and 1968 crop seasons PMID[18460139]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. pericarp n.a. PMID[18496782]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[1955885]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. pericarp n.a. PMID[20628994]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. fruit n.a. PMID[20879744]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. aerial part n.a. PMID[20973550]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21574561]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21707257]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. exocarp n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. root n.a. PMID[21800857]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23507152]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23747095]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[24175626]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Essential oil n.a. n.a. PMID[24641242]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25340465]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. leaf n.a. PMID[25340465]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[25466114]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25577087]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[26521454]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[26666037]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. PMID[27419473]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[2831703]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Flowers n.a. n.a. PMID[28737396]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29192771]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31181920]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[31418264]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. PMID[6387056]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[6821187]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[7463094]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[7798955]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[8201313]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[8699182]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. Database[Article]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO23226 Satureja montana Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota Leaf Essent. Oil n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Aril n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO319 Citrus limon Species Rutaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Shoot Essent. Oil n.a. n.a. Database[FooDB]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota Bark n.a. n.a. Database[FooDB]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Shoot Essent. Oil n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Embryo n.a. n.a. Database[FooDB]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO23226 Satureja montana Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO319 Citrus limon Species Rutaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO42012 Rosmarinus officinalis Species Lamiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[Title]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16845 Euodia bodinieri Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2154 Ligusticum tenuissimum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4877 Euodia officinalis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15730 Citrus medica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8314 Euodia ruticarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6098 Salvia officinalis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20414 Ocimum basilicum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5386 Citrus paradisi Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10492 Artemisia montana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5241 Myristica fragrans Species Myristicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25094 Artemisia princeps Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7317 Citrus aurantium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26298 Zanthoxylum simulans Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14798 Origanum majorana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7698 Elettaria cardamomum Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO319 Citrus limon Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28276 Artemisia argyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19472 Thymus vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19935 Evodia rutaecarpa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23226 Satureja montana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15730 Citrus medica Species Rutaceae 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
NPO7698 NPC15912 Other Fruit 459.85 119.7 800 mg/100g Database [DUKE]
NPO23256 NPC15912 Other Leaf 145.25 69 221.5 mg/100g Database [DUKE]
NPO14798 NPC15912 Other Plant 1 0.3 1.7 mg/100g Database [DUKE]
NPO29169 NPC15912 Other Plant 9.6 0.8 18.4 mg/100g Database [DUKE]
NPO42012 NPC15912 Other Plant 9.2 3.2 15.2 mg/100g Database [DUKE]
NPO6098 NPC15912 Other Plant 302.4 0 604.8 mg/100g Database [DUKE]
NPO19472 NPC15912 Other Plant 234.75 1.5 468 mg/100g Database [DUKE]
NPO20414 NPC15912 Raw Plant 12.75 1.5 24 mg/100g Database [DUKE]
NPO23226 NPC15912 n.a. Plant 12.15 0.3 24 mg/100g Database [DUKE]
NPO15538 NPC15912 n.a. Leaves 0.04 ± 0.004 n.a. n.a. % PMID[16989303]
NPO15538 NPC15912 n.a. Leaves 0.04 ± 0.006 n.a. n.a. % PMID[16989303]
NPO15538 NPC15912 n.a. Leaves 0.09 ± 0.005 n.a. n.a. % PMID[16989303]
NPO15538 NPC15912 n.a. Leaves 0.32 ±0.011 n.a. n.a. % PMID[16989303]

☑ 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
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 4364.1 nM PubChem BioAssay data set
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 10000.0 nM PMID[509099]
NPT2 Others Unspecified Potency n.a. 870.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19498.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 40.0 % PMID[509098]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 35.0 % PMID[509098]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 5.0 % PMID[509098]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 20.0 % PMID[509098]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 13.3 % PMID[509098]
NPT1348 Organism Psoroptes cuniculi Psoroptes cuniculi Activity = 0.0 % PMID[509098]
NPT1349 Organism Mycoplasma hominis Mycoplasma hominis MIC50 = 0.015 %v/v PMID[509100]
NPT1349 Organism Mycoplasma hominis Mycoplasma hominis MIC90 = 0.015 %v/v PMID[509100]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. MIC90 = 0.12 %v/v PMID[509100]
NPT1350 Organism Mycoplasma pneumoniae Mycoplasma pneumoniae MIC90 = 0.015 %v/v PMID[509100]
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 569.62 uL/L PMID[509101]
NPT1351 Organism Fusarium oxysporum f. sp. dianthi Fusarium oxysporum f. sp. dianthi EC50 > 1500.0 uL/L PMID[509102]
NPT1352 Organism Sclerotium cepivorum Sclerotium cepivorum EC50 > 1500.0 uL/L PMID[509102]
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 = 549.62 uL/L PMID[509102]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 16.7 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 10.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 0.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 63.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 70.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 73.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 76.7 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 80.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 69.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 23.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 83.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 36.7 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 93.3 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 86.7 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 26.7 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 30.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 20.0 % PMID[509103]
NPT1275 Organism Leptinotarsa decemlineata Leptinotarsa decemlineata mortality = 33.3 % PMID[509103]

☑ 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 NPC15912 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
0.9783 High Similarity NPC27264
0.9574 High Similarity NPC148056
0.9375 High Similarity NPC151919
0.875 High Similarity NPC91765
0.8125 Intermediate Similarity NPC47946
0.8125 Intermediate Similarity NPC26600
0.8 Intermediate Similarity NPC135698
0.7959 Intermediate Similarity NPC197467
0.7895 Intermediate Similarity NPC55376
0.7755 Intermediate Similarity NPC270706
0.76 Intermediate Similarity NPC128280
0.7593 Intermediate Similarity NPC474127
0.75 Intermediate Similarity NPC289388
0.75 Intermediate Similarity NPC470688
0.75 Intermediate Similarity NPC236338
0.75 Intermediate Similarity NPC220766
0.75 Intermediate Similarity NPC57923
0.7458 Intermediate Similarity NPC217940
0.7414 Intermediate Similarity NPC19241
0.7377 Intermediate Similarity NPC191233
0.7358 Intermediate Similarity NPC244452
0.7321 Intermediate Similarity NPC96663
0.7321 Intermediate Similarity NPC141699
0.7258 Intermediate Similarity NPC21998
0.7222 Intermediate Similarity NPC170167
0.72 Intermediate Similarity NPC12907
0.7193 Intermediate Similarity NPC165808
0.717 Intermediate Similarity NPC15789
0.7143 Intermediate Similarity NPC209279
0.7143 Intermediate Similarity NPC68889
0.7143 Intermediate Similarity NPC51758
0.7143 Intermediate Similarity NPC180871
0.7143 Intermediate Similarity NPC67761
0.7143 Intermediate Similarity NPC194586
0.7143 Intermediate Similarity NPC88079
0.7143 Intermediate Similarity NPC108494
0.7143 Intermediate Similarity NPC478117
0.7143 Intermediate Similarity NPC474913
0.7049 Intermediate Similarity NPC34883
0.7031 Intermediate Similarity NPC470693
0.7031 Intermediate Similarity NPC265574
0.6964 Remote Similarity NPC478120
0.6949 Remote Similarity NPC286189
0.6949 Remote Similarity NPC133600
0.6909 Remote Similarity NPC106531
0.6909 Remote Similarity NPC216407
0.6897 Remote Similarity NPC129150
0.6897 Remote Similarity NPC294938
0.6885 Remote Similarity NPC474658
0.6875 Remote Similarity NPC310210
0.6875 Remote Similarity NPC276290
0.6863 Remote Similarity NPC6963
0.6863 Remote Similarity NPC304079
0.6842 Remote Similarity NPC173157
0.6833 Remote Similarity NPC79756
0.6825 Remote Similarity NPC116013
0.6825 Remote Similarity NPC315115
0.68 Remote Similarity NPC187922
0.678 Remote Similarity NPC223679
0.678 Remote Similarity NPC478096
0.678 Remote Similarity NPC254095
0.6774 Remote Similarity NPC226066
0.6769 Remote Similarity NPC269841
0.6769 Remote Similarity NPC232812
0.6769 Remote Similarity NPC151481
0.6735 Remote Similarity NPC123357
0.6727 Remote Similarity NPC48162
0.6724 Remote Similarity NPC86948
0.6724 Remote Similarity NPC252860
0.6724 Remote Similarity NPC221763
0.6724 Remote Similarity NPC245002
0.6721 Remote Similarity NPC151648
0.6719 Remote Similarity NPC472266
0.6716 Remote Similarity NPC287878
0.6667 Remote Similarity NPC478095
0.6667 Remote Similarity NPC151761
0.6667 Remote Similarity NPC226511
0.6667 Remote Similarity NPC222852
0.6667 Remote Similarity NPC234597
0.6667 Remote Similarity NPC37929
0.6667 Remote Similarity NPC474267
0.6667 Remote Similarity NPC269615
0.6667 Remote Similarity NPC234084
0.6667 Remote Similarity NPC471566
0.6667 Remote Similarity NPC315597
0.6667 Remote Similarity NPC159535
0.6667 Remote Similarity NPC207815
0.6667 Remote Similarity NPC182794
0.6667 Remote Similarity NPC159650
0.6667 Remote Similarity NPC471565
0.6667 Remote Similarity NPC64234
0.6667 Remote Similarity NPC22897
0.6667 Remote Similarity NPC315285
0.6667 Remote Similarity NPC82465
0.6618 Remote Similarity NPC470686
0.6615 Remote Similarity NPC313444
0.6613 Remote Similarity NPC155849
0.6613 Remote Similarity NPC473737
0.6613 Remote Similarity NPC210303
0.6613 Remote Similarity NPC179087
0.6613 Remote Similarity NPC44343
0.661 Remote Similarity NPC249850
0.661 Remote Similarity NPC212730
0.661 Remote Similarity NPC471279
0.661 Remote Similarity NPC135863
0.661 Remote Similarity NPC471277
0.661 Remote Similarity NPC265551
0.661 Remote Similarity NPC293437
0.6607 Remote Similarity NPC191643
0.6604 Remote Similarity NPC308331
0.66 Remote Similarity NPC188596
0.6567 Remote Similarity NPC316185
0.6567 Remote Similarity NPC477084
0.6557 Remote Similarity NPC469694
0.6557 Remote Similarity NPC26223
0.6545 Remote Similarity NPC275316
0.6545 Remote Similarity NPC474460
0.6515 Remote Similarity NPC101622
0.6508 Remote Similarity NPC329698
0.65 Remote Similarity NPC21946
0.65 Remote Similarity NPC474084
0.6491 Remote Similarity NPC477780
0.6491 Remote Similarity NPC477781
0.6462 Remote Similarity NPC194871
0.6458 Remote Similarity NPC185839
0.6452 Remote Similarity NPC26810
0.6441 Remote Similarity NPC150717
0.6429 Remote Similarity NPC178586
0.6418 Remote Similarity NPC473361
0.6418 Remote Similarity NPC4299
0.6418 Remote Similarity NPC469660
0.6418 Remote Similarity NPC329904
0.6418 Remote Similarity NPC316029
0.6418 Remote Similarity NPC59558
0.6415 Remote Similarity NPC117572
0.6406 Remote Similarity NPC471556
0.6406 Remote Similarity NPC282760
0.6406 Remote Similarity NPC133904
0.64 Remote Similarity NPC56917
0.6393 Remote Similarity NPC83838
0.6393 Remote Similarity NPC143810
0.6393 Remote Similarity NPC97570
0.6379 Remote Similarity NPC218486
0.6377 Remote Similarity NPC474758
0.6377 Remote Similarity NPC315843
0.6377 Remote Similarity NPC107654
0.6364 Remote Similarity NPC474823
0.6364 Remote Similarity NPC163345
0.6364 Remote Similarity NPC470256
0.6364 Remote Similarity NPC218477
0.6349 Remote Similarity NPC68110
0.6346 Remote Similarity NPC270796
0.6346 Remote Similarity NPC216921
0.6338 Remote Similarity NPC476439
0.6333 Remote Similarity NPC474825
0.6333 Remote Similarity NPC472445
0.6333 Remote Similarity NPC44542
0.6327 Remote Similarity NPC180840
0.6324 Remote Similarity NPC477087
0.6324 Remote Similarity NPC163003
0.6324 Remote Similarity NPC477086
0.6324 Remote Similarity NPC472254
0.6324 Remote Similarity NPC129665
0.6316 Remote Similarity NPC294358
0.6316 Remote Similarity NPC40417
0.6308 Remote Similarity NPC248125
0.6296 Remote Similarity NPC262558
0.6296 Remote Similarity NPC8610
0.629 Remote Similarity NPC299730
0.629 Remote Similarity NPC471278
0.629 Remote Similarity NPC429928
0.629 Remote Similarity NPC127824
0.6286 Remote Similarity NPC329852
0.6271 Remote Similarity NPC46151
0.6271 Remote Similarity NPC67367
0.6271 Remote Similarity NPC477984
0.6269 Remote Similarity NPC88877
0.6269 Remote Similarity NPC476591
0.6269 Remote Similarity NPC475004
0.625 Remote Similarity NPC25747
0.625 Remote Similarity NPC474005
0.625 Remote Similarity NPC38497
0.625 Remote Similarity NPC267231
0.625 Remote Similarity NPC279532
0.625 Remote Similarity NPC221467
0.625 Remote Similarity NPC308457
0.625 Remote Similarity NPC142103
0.625 Remote Similarity NPC114464
0.625 Remote Similarity NPC118788
0.625 Remote Similarity NPC148233
0.6232 Remote Similarity NPC269206
0.6232 Remote Similarity NPC295633
0.6232 Remote Similarity NPC222244
0.6232 Remote Similarity NPC477085
0.6232 Remote Similarity NPC58956
0.6232 Remote Similarity NPC16349
0.623 Remote Similarity NPC189700
0.6226 Remote Similarity NPC312547
0.6212 Remote Similarity NPC225272
0.6212 Remote Similarity NPC473357

  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 NPC15912 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
0.7692 Intermediate Similarity NPD6927 Phase 3
0.7213 Intermediate Similarity NPD2685 Clinical (unspecified phase)
0.6863 Remote Similarity NPD6097 Approved
0.6863 Remote Similarity NPD6096 Approved
0.6792 Remote Similarity NPD5343 Approved
0.6774 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4220 Pre-registration
0.6415 Remote Similarity NPD3174 Discontinued
0.6415 Remote Similarity NPD4222 Approved
0.6415 Remote Similarity NPD39 Approved
0.6346 Remote Similarity NPD5326 Phase 3
0.62 Remote Similarity NPD5783 Phase 3
0.6071 Remote Similarity NPD3173 Approved
0.6056 Remote Similarity NPD8039 Approved
0.5968 Remote Similarity NPD6109 Phase 1
0.5938 Remote Similarity NPD4194 Approved
0.5938 Remote Similarity NPD4193 Approved
0.5938 Remote Similarity NPD4191 Approved
0.5938 Remote Similarity NPD4192 Approved
0.5862 Remote Similarity NPD28 Approved
0.5862 Remote Similarity NPD29 Approved
0.5714 Remote Similarity NPD5209 Approved
0.569 Remote Similarity NPD2268 Discontinued
0.5667 Remote Similarity NPD3172 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