Structure

Physi-Chem Properties

Molecular Weight:  89.05
Volume:  86.385
LogP:  -2.805
LogD:  -1.117
LogS:  0.535
# Rotatable Bonds:  1
TPSA:  63.32
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.451
Synthetic Accessibility Score:  2.32
Fsp3:  0.667
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.821
MDCK Permeability:  0.007140518166124821
Pgp-inhibitor:  0.001
Pgp-substrate:  0.102
Human Intestinal Absorption (HIA):  0.007
20% Bioavailability (F20%):  0.002
30% Bioavailability (F30%):  0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.723
Plasma Protein Binding (PPB):  7.263097286224365%
Volume Distribution (VD):  0.461
Pgp-substrate:  89.7973861694336%

ADMET: Metabolism

CYP1A2-inhibitor:  0.012
CYP1A2-substrate:  0.055
CYP2C19-inhibitor:  0.044
CYP2C19-substrate:  0.06
CYP2C9-inhibitor:  0.009
CYP2C9-substrate:  0.214
CYP2D6-inhibitor:  0.042
CYP2D6-substrate:  0.201
CYP3A4-inhibitor:  0.012
CYP3A4-substrate:  0.045

ADMET: Excretion

Clearance (CL):  6.458
Half-life (T1/2):  0.66

ADMET: Toxicity

hERG Blockers:  0.017
Human Hepatotoxicity (H-HT):  0.062
Drug-inuced Liver Injury (DILI):  0.021
AMES Toxicity:  0.025
Rat Oral Acute Toxicity:  0.093
Maximum Recommended Daily Dose:  0.009
Skin Sensitization:  0.254
Carcinogencity:  0.041
Eye Corrosion:  0.205
Eye Irritation:  0.271
Respiratory Toxicity:  0.373

Download Data

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

  Natural Product: NPC21290

Natural Product ID:  NPC21290
Common Name*:   Alanine
IUPAC Name:   2-aminopropanoic acid
Synonyms:   Alanine; E639; L-Alanine
Standard InCHIKey:  QNAYBMKLOCPYGJ-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
SMILES:  CC(C(=O)O)N
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL12198
PubChem CID:   602
57383916
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:0004314] Alanine 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
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota Flowers Tantempango, Hidalgo, Mexico 2019-May DOI[10.1007/s11130-020-00822-2]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. seed n.a. DOI[10.1007/s11418-005-0009-z]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.phytochem.2005.10.025]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. DOI[10.1016/S0031-9422(01)00320-X]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. DOI[10.3923/pjbs.2013.1138.1144]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[10543912]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[11520245]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. leaf n.a. PMID[11738417]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[12045343]
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]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. fruit n.a. PMID[12932131]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[14695801]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. whole plant n.a. PMID[15577255]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[16297615]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. leaf n.a. PMID[17262437]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[1791484]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18326559]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. whole plant n.a. PMID[18543151]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. spore n.a. PMID[18827358]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies Nagano, Japan 2008-MAY PMID[20039640]
NPO21027 Daphnia magna Species Daphniidae Eukaryota n.a. n.a. n.a. PMID[20117838]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[20384295]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[20460582]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[20702092]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. fruit n.a. PMID[21462031]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[21924611]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[22014750]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[22044278]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting body n.a. n.a. PMID[22047696]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Essential oil n.a. n.a. PMID[23163425]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[23865201]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[24358188]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. bulb n.a. PMID[24508058]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. fruit n.a. PMID[25172746]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[25650289]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[25700090]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota garlic skin n.a. n.a. PMID[25726329]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[26222905]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota roots n.a. n.a. PMID[26259802]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30188125]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[32881525]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. PMID[8350088]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. PMID[8778246]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[8910532]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[9635497]
NPO21027 Daphnia magna Species Daphniidae Eukaryota n.a. n.a. n.a. Database[Article]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO784 Sinapis alba Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Bulb n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Resin, Exudate, Sap n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26785 Taraxacum mongolicum 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]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11578 Aloe vera Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO523 Tussilago farfara Species Asteraceae 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]
NPO25269 Ganoderma lucidum Species Ganodermataceae 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]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7103 Allium sativum Species Amaryllidaceae 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]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29463 Pogostemon cablin Species Lamiaceae 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]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23327 Taraxacum coreanum 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]
NPO16609 Ganoderma sinense Species Ganodermataceae 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]
NPO2837 Aloe spicata Species Asphodelaceae 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]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14964 Calvatia gigantea Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14763 Aloe ferox 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]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3107 Bupleurum falcatum Species Apiaceae 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]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1596 Taraxacum borealisinense Species Asteraceae 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]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21027 Daphnia magna Species Daphniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26785 Taraxacum mongolicum 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]
NPO29463 Pogostemon cablin Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29007 Brassica juncea Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2997 Aloe africana Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO784 Sinapis alba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17030 Calvatia lilacina Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14763 Aloe ferox Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7103 Allium sativum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3938 Cucurbita pepo Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO523 Tussilago farfara Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21845 Calvatia fenzlii Species Lycoperdaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16501 Capsicum annuum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16609 Ganoderma sinense Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23327 Taraxacum coreanum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26293 Ginkgo biloba Species Ginkgoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11578 Aloe vera Species Xanthorrhoeaceae 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
NPO16501 NPC21290 Other n.a. 26 n.a. n.a. mg/100g Database [All-Creatures]
NPO16501 NPC21290 Other n.a. 35 n.a. n.a. mg/100g Database [DTU]
NPO16501 NPC21290 Other n.a. 50000 n.a. n.a. mg/100g Database [DTU]
NPO3938 NPC21290 Other n.a. 62 n.a. n.a. mg/100g Database [DTU]

☑ 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
NPT492 Cell Line Caco-2 Homo sapiens logPapp = 5.42 n.a. PMID[479727]
NPT113 Cell Line RAW264.7 Mus musculus Activity = 13.0 % PMID[479729]
NPT2 Others Unspecified krel = 1.04 n.a. PMID[479723]
NPT35 Others n.a. LogP = 2.89 n.a. PMID[479724]
NPT35 Others n.a. Log S = 0.25 n.a. PMID[479725]
NPT2 Others Unspecified EC50 ~ 800000.0 nM PMID[479726]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Drug uptake = 3.51 nmol/min PMID[479728]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Drug uptake = 4.16 nmol/min PMID[479728]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Drug uptake = 4.35 nmol/min PMID[479728]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Drug uptake = 3.33 nmol/min PMID[479728]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Drug uptake = 32.0 % PMID[479728]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC > 25000.0 nM PMID[479729]
NPT330 Organism Trichophyton mentagrophytes Trichophyton mentagrophytes MIC > 25000.0 nM PMID[479729]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC > 25000.0 nM PMID[479729]
NPT20 Organism Candida albicans Candida albicans MIC > 25000.0 nM PMID[479729]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 25000.0 nM PMID[479729]
NPT1155 Organism Sporothrix schenckii Sporothrix schenckii MIC = 25000.0 nM PMID[479729]
NPT188 Organism Candida parapsilosis Candida parapsilosis MIC = 25000.0 nM PMID[479729]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 25000.0 nM PMID[479729]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 20000.0 nM PMID[479729]
NPT23991 MACROMOLECULE Lipopolysaccharide (LPS) Bacteria Inhibition = 10.0 % PMID[479729]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 8000.0 nM PMID[479729]
NPT23991 MACROMOLECULE Lipopolysaccharide (LPS) Bacteria Inhibition = 7.0 % PMID[479729]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 6250.0 nM PMID[479729]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 6250.0 nM PMID[479729]
NPT19 Organism Escherichia coli Escherichia coli MIC = 4500.0 nM PMID[479729]
NPT23991 MACROMOLECULE Lipopolysaccharide (LPS) Bacteria Inhibition = 3.0 % PMID[479729]
NPT27 Others Unspecified Activity = 1.0 % PMID[479729]

☑ 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 NPC21290 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 NPC116709
1.0 High Similarity NPC272614
0.9143 High Similarity NPC63621
0.8919 High Similarity NPC53449
0.8919 High Similarity NPC168375
0.8919 High Similarity NPC121517
0.8919 High Similarity NPC326992
0.8462 Intermediate Similarity NPC291186
0.8462 Intermediate Similarity NPC167986
0.8421 Intermediate Similarity NPC237525
0.8421 Intermediate Similarity NPC326212
0.825 Intermediate Similarity NPC126925
0.825 Intermediate Similarity NPC325097
0.825 Intermediate Similarity NPC132307
0.825 Intermediate Similarity NPC198301
0.8205 Intermediate Similarity NPC226265
0.8205 Intermediate Similarity NPC317691
0.8205 Intermediate Similarity NPC254482
0.8205 Intermediate Similarity NPC110533
0.8205 Intermediate Similarity NPC326808
0.8205 Intermediate Similarity NPC219143
0.8049 Intermediate Similarity NPC118459
0.8049 Intermediate Similarity NPC327698
0.8 Intermediate Similarity NPC114517
0.7949 Intermediate Similarity NPC66043
0.7879 Intermediate Similarity NPC126681
0.7857 Intermediate Similarity NPC297220
0.7838 Intermediate Similarity NPC9294
0.7674 Intermediate Similarity NPC204364
0.7619 Intermediate Similarity NPC329263
0.7619 Intermediate Similarity NPC208793
0.7619 Intermediate Similarity NPC285322
0.7442 Intermediate Similarity NPC228932
0.7442 Intermediate Similarity NPC136476
0.7442 Intermediate Similarity NPC185755
0.7442 Intermediate Similarity NPC213876
0.7442 Intermediate Similarity NPC49952
0.7442 Intermediate Similarity NPC309658
0.7333 Intermediate Similarity NPC162620
0.7333 Intermediate Similarity NPC226027
0.7333 Intermediate Similarity NPC193989
0.7333 Intermediate Similarity NPC84636
0.7333 Intermediate Similarity NPC174246
0.7333 Intermediate Similarity NPC170739
0.7333 Intermediate Similarity NPC245027
0.7333 Intermediate Similarity NPC43204
0.7333 Intermediate Similarity NPC93888
0.7333 Intermediate Similarity NPC270805
0.7333 Intermediate Similarity NPC62045
0.7333 Intermediate Similarity NPC152451
0.7273 Intermediate Similarity NPC136159
0.7273 Intermediate Similarity NPC316168
0.7273 Intermediate Similarity NPC181588
0.7273 Intermediate Similarity NPC118187
0.7174 Intermediate Similarity NPC315977
0.7111 Intermediate Similarity NPC318523
0.7111 Intermediate Similarity NPC93081
0.7111 Intermediate Similarity NPC140872
0.7111 Intermediate Similarity NPC153370
0.7105 Intermediate Similarity NPC134570
0.7 Intermediate Similarity NPC18188
0.6957 Remote Similarity NPC324825
0.6957 Remote Similarity NPC286989
0.6957 Remote Similarity NPC112890
0.6957 Remote Similarity NPC316231
0.6957 Remote Similarity NPC328378
0.6875 Remote Similarity NPC317815
0.6818 Remote Similarity NPC191136
0.6809 Remote Similarity NPC114990
0.6809 Remote Similarity NPC125736
0.6809 Remote Similarity NPC137958
0.6809 Remote Similarity NPC273330
0.6757 Remote Similarity NPC84444
0.6757 Remote Similarity NPC145217
0.6735 Remote Similarity NPC316889
0.6735 Remote Similarity NPC321118
0.6667 Remote Similarity NPC155156
0.6667 Remote Similarity NPC200550
0.6667 Remote Similarity NPC198196
0.66 Remote Similarity NPC2801
0.66 Remote Similarity NPC102815
0.6531 Remote Similarity NPC329495
0.6531 Remote Similarity NPC190184
0.6531 Remote Similarity NPC197087
0.6471 Remote Similarity NPC38463
0.6458 Remote Similarity NPC319175
0.64 Remote Similarity NPC145235
0.64 Remote Similarity NPC183845
0.64 Remote Similarity NPC60672
0.64 Remote Similarity NPC279661
0.64 Remote Similarity NPC322091
0.6364 Remote Similarity NPC276294
0.6364 Remote Similarity NPC107645
0.6346 Remote Similarity NPC278209
0.6341 Remote Similarity NPC69179
0.6341 Remote Similarity NPC216443
0.6304 Remote Similarity NPC248970
0.6304 Remote Similarity NPC306238
0.6275 Remote Similarity NPC327831
0.6275 Remote Similarity NPC10915
0.6226 Remote Similarity NPC189301
0.6226 Remote Similarity NPC176164
0.6226 Remote Similarity NPC190385
0.6222 Remote Similarity NPC323974
0.6154 Remote Similarity NPC260324
0.6154 Remote Similarity NPC325985
0.6111 Remote Similarity NPC317143
0.6111 Remote Similarity NPC321468
0.6111 Remote Similarity NPC316826
0.6111 Remote Similarity NPC327748
0.6111 Remote Similarity NPC254541
0.6061 Remote Similarity NPC181153
0.6047 Remote Similarity NPC327250
0.6042 Remote Similarity NPC227850
0.6042 Remote Similarity NPC327542
0.6038 Remote Similarity NPC82239
0.6038 Remote Similarity NPC317147
0.6038 Remote Similarity NPC283786
0.6038 Remote Similarity NPC318260
0.6 Remote Similarity NPC321419
0.6 Remote Similarity NPC329564
0.6 Remote Similarity NPC327170
0.5962 Remote Similarity NPC322573
0.5926 Remote Similarity NPC43169
0.5926 Remote Similarity NPC93861
0.5926 Remote Similarity NPC327895
0.5926 Remote Similarity NPC302003
0.5926 Remote Similarity NPC245346
0.5926 Remote Similarity NPC112224
0.5926 Remote Similarity NPC11433
0.5833 Remote Similarity NPC101249
0.5818 Remote Similarity NPC64250
0.5818 Remote Similarity NPC276928
0.5818 Remote Similarity NPC321536
0.5818 Remote Similarity NPC268927
0.5818 Remote Similarity NPC320598
0.5714 Remote Similarity NPC177191
0.5714 Remote Similarity NPC68974
0.5714 Remote Similarity NPC143722
0.5686 Remote Similarity NPC322946
0.5641 Remote Similarity NPC141902
0.5614 Remote Similarity NPC273037
0.5614 Remote Similarity NPC118429
0.5614 Remote Similarity NPC322206
0.56 Remote Similarity NPC17244

  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 NPC21290 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 NPD8210 Phase 3
1.0 High Similarity NPD8211 Approved
0.8462 Intermediate Similarity NPD8804 Approved
0.8462 Intermediate Similarity NPD8805 Approved
0.825 Intermediate Similarity NPD8798 Approved
0.8205 Intermediate Similarity NPD8215 Approved
0.8205 Intermediate Similarity NPD8217 Clinical (unspecified phase)
0.8205 Intermediate Similarity NPD8216 Approved
0.8205 Intermediate Similarity NPD8214 Approved
0.7879 Intermediate Similarity NPD7371 Approved
0.7619 Intermediate Similarity NPD8610 Approved
0.7442 Intermediate Similarity NPD8982 Approved
0.7442 Intermediate Similarity NPD8801 Approved
0.7333 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD9021 Approved
0.7333 Intermediate Similarity NPD9017 Approved
0.7333 Intermediate Similarity NPD8802 Approved
0.7333 Intermediate Similarity NPD8803 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD9018 Approved
0.7333 Intermediate Similarity NPD8624 Approved
0.7273 Intermediate Similarity NPD8810 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD51 Approved
0.7273 Intermediate Similarity NPD8208 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD7368 Approved
0.7273 Intermediate Similarity NPD8209 Phase 2
0.7273 Intermediate Similarity NPD7367 Approved
0.7111 Intermediate Similarity NPD8614 Approved
0.7111 Intermediate Similarity NPD8809 Approved
0.7111 Intermediate Similarity NPD8873 Approved
0.7111 Intermediate Similarity NPD8808 Approved
0.7 Intermediate Similarity NPD8623 Phase 1
0.6957 Remote Similarity NPD9044 Approved
0.6905 Remote Similarity NPD8609 Approved
0.6809 Remote Similarity NPD8872 Phase 3
0.6809 Remote Similarity NPD8871 Approved
0.6809 Remote Similarity NPD9025 Approved
0.6667 Remote Similarity NPD9020 Approved
0.6531 Remote Similarity NPD8785 Approved
0.6531 Remote Similarity NPD8851 Phase 1
0.6531 Remote Similarity NPD8849 Clinical (unspecified phase)
0.6304 Remote Similarity NPD8870 Approved
0.6226 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6226 Remote Similarity NPD9433 Approved
0.6222 Remote Similarity NPD9019 Approved
0.6061 Remote Similarity NPD8201 Phase 2
0.6042 Remote Similarity NPD9213 Approved
0.6042 Remote Similarity NPD9214 Phase 3
0.6 Remote Similarity NPD8800 Approved
0.5926 Remote Similarity NPD8848 Approved
0.5926 Remote Similarity NPD8865 Approved
0.5918 Remote Similarity NPD8947 Approved
0.5918 Remote Similarity NPD8946 Approved
0.5849 Remote Similarity NPD8979 Approved
0.5849 Remote Similarity NPD8980 Approved
0.5849 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8866 Approved
0.5833 Remote Similarity NPD8867 Approved
0.5833 Remote Similarity NPD8850 Approved
0.58 Remote Similarity NPD329 Discontinued
0.5714 Remote Similarity NPD8577 Discontinued
0.569 Remote Similarity NPD1151 Approved
0.5686 Remote Similarity NPD9441 Phase 2
0.566 Remote Similarity NPD8971 Approved
0.5614 Remote Similarity NPD9014 Approved
0.56 Remote Similarity NPD9230 Discontinued

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data