Structure

Physi-Chem Properties

Molecular Weight:  211.12
Volume:  219.714
LogP:  0.141
LogD:  0.414
LogS:  -2.022
# Rotatable Bonds:  4
TPSA:  72.72
# H-Bond Aceptor:  4
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  4

MedChem Properties

QED Drug-Likeness Score:  0.563
Synthetic Accessibility Score:  2.599
Fsp3:  0.455
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  1
PAINS Alert:  1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.96
MDCK Permeability:  7.280682893906487e-06
Pgp-inhibitor:  0.0
Pgp-substrate:  0.007
Human Intestinal Absorption (HIA):  0.013
20% Bioavailability (F20%):  0.003
30% Bioavailability (F30%):  0.084

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.017
Plasma Protein Binding (PPB):  26.437480926513672%
Volume Distribution (VD):  2.232
Pgp-substrate:  77.93060302734375%

ADMET: Metabolism

CYP1A2-inhibitor:  0.075
CYP1A2-substrate:  0.106
CYP2C19-inhibitor:  0.032
CYP2C19-substrate:  0.276
CYP2C9-inhibitor:  0.007
CYP2C9-substrate:  0.568
CYP2D6-inhibitor:  0.053
CYP2D6-substrate:  0.588
CYP3A4-inhibitor:  0.006
CYP3A4-substrate:  0.339

ADMET: Excretion

Clearance (CL):  17.088
Half-life (T1/2):  0.81

ADMET: Toxicity

hERG Blockers:  0.047
Human Hepatotoxicity (H-HT):  0.107
Drug-inuced Liver Injury (DILI):  0.016
AMES Toxicity:  0.143
Rat Oral Acute Toxicity:  0.194
Maximum Recommended Daily Dose:  0.831
Skin Sensitization:  0.923
Carcinogencity:  0.039
Eye Corrosion:  0.003
Eye Irritation:  0.018
Respiratory Toxicity:  0.258

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

  Natural Product: NPC483291

Natural Product ID:  NPC483291
Common Name*:   JWZZKOKVBUJMES-UHFFFAOYSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  JWZZKOKVBUJMES-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
SMILES:  CC(C)NCC(c1ccc(c(c1)O)O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   n.a.
PubChem CID:   3779
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000134] Phenols
        • [CHEMONTID:0001286] Benzenediols
          • [CHEMONTID:0000135] Catechols

*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
NPO6158 Jasminum multiflorum Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[2607347]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[26562741]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[29517238]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. PMID[31625751]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. Along the Valencian coast, Spain 2020-Jun&Jul PMID[35161358]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Herb n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. Database[FooDB]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4640 Portulaca oleracea Species Portulacaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6158 Jasminum multiflorum Species Oleaceae 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

☑ 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
NPT4915 Individual Protein Beta-3 adrenergic receptor Rattus norvegicus EC50 = 13.0 nM PMID[1354264]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus IC50 = 5.3 nM PMID[1354264]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus IC50 = 600.0 nM PMID[1354264]
NPT4663 Individual Protein Beta-2 adrenergic receptor Canis lupus familiaris IC50 = 1000.0 nM PMID[1354264]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus Ki = 670.0 nM PMID[1672155]
NPT4913 Individual Protein Beta-1 adrenergic receptor Cavia porcellus EC50 = 6.0 nM PMID[1672155]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 58.0 nM PMID[1672155]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 1000.0 nM DOI[10.1016/S0960-894X(96)00603-8]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus EC20 = 0.15 nM PMID[12502364]
NPT4663 Individual Protein Beta-2 adrenergic receptor Canis lupus familiaris IC50 = 0.1 nM PMID[12502364]
NPT4632 Individual Protein Beta-2 adrenergic receptor Rattus norvegicus IC50 = 0.1 nM PMID[12502364]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 87.1 nM PMID[12502364]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 87.0 nM PMID[12502364]
NPT4630 Individual Protein Beta-2 adrenergic receptor Bos taurus Kd = 330.0 nM PMID[2993621]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus Ki = 80.0 nM PMID[8230093]
NPT4630 Individual Protein Beta-2 adrenergic receptor Bos taurus Ki = 110.0 nM PMID[8230093]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 3.162 nM PMID[11806709]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.1585 nM PMID[11806709]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 1.0 nM PMID[11806709]
NPT4915 Individual Protein Beta-3 adrenergic receptor Rattus norvegicus ED50 = 0.16 mg.kg-1 PMID[1350309]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens Ki = 1584.89 nM PMID[10377236]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Ki = 676.08 nM PMID[10377236]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens Ki = 18620.87 nM PMID[10377236]
NPT4663 Individual Protein Beta-2 adrenergic receptor Canis lupus familiaris IC50 = 0.1 nM PMID[11311067]
NPT4915 Individual Protein Beta-3 adrenergic receptor Rattus norvegicus EC50 = 87.1 nM PMID[11311067]
NPT4558 Individual Protein Beta-1 adrenergic receptor Rattus norvegicus Ki = 80.0 nM PMID[1313109]
NPT4630 Individual Protein Beta-2 adrenergic receptor Bos taurus Ki = 110.0 nM PMID[1313109]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[15603933]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.084 nM PMID[15603933]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 2.0 nM PMID[15603933]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 3.162 nM PMID[16640337]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.1585 nM PMID[16640337]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 1.0 nM PMID[16640337]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[18307290]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.084 nM PMID[18307290]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens Ratio = 1.0 n.a. PMID[18307290]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 5.8 nM PMID[18083578]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 3.9 nM PMID[18083578]
NPT222 Individual Protein Alpha-2a adrenergic receptor Homo sapiens Activity = 1.26 n.a. PMID[18077343]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[18752946]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.084 nM PMID[18752946]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[19317397]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 7.943 nM PMID[19317397]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[19317397]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[18553954]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.084 nM PMID[18553954]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 2.0 nM PMID[18553954]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[19366244]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 2.0 nM PMID[19366244]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.84 nM PMID[19366244]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 0.97 nM PMID[18651730]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 0.084 nM PMID[18651730]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 2.0 nM PMID[18651730]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 100.0 nM PMID[19362005]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 3.0 nM PMID[19362005]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 12.0 nM PMID[19362005]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 100.0 nM PMID[19232786]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 3.0 nM PMID[19232786]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 12.0 nM PMID[19232786]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Kd = 50.0 nM PMID[19168263]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 100.0 nM PMID[19581100]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 1000.0 nM PMID[19581100]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 3.0 nM PMID[19581100]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 1000.0 nM PMID[19581100]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 12.0 nM PMID[19581100]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 1000.0 nM PMID[19581100]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 2.0 nM PMID[19608416]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.84 nM PMID[19608416]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[20462258]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 7.943 nM PMID[20462258]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[20462258]
NPT306 Cell Line PC-3 Homo sapiens FC = 0.955 n.a. PMID[16680159]
NPT4727 Cell Line C3H 10T1/2 Mus musculus Activity = 291.3 % PMID[21330134]
NPT4727 Cell Line C3H 10T1/2 Mus musculus EC50 = 19.0 nM PMID[21330134]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[21652207]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[21696967]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 7.943 nM PMID[21696967]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[21696967]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[21925889]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 7.943 nM PMID[21925889]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 39.81 nM PMID[21925889]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 31.62 nM PMID[22297114]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 28.84 nM PMID[23375225]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Kd = 251.19 nM PMID[23954364]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 31.62 nM PMID[24300734]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 31.64 nM PMID[24300734]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Activity = 100.0 % PMID[24326276]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.2 nM PMID[24326276]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Ki = 2.44 nM PMID[24326276]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Ki = 192.0 nM PMID[24326276]
NPT4913 Individual Protein Beta-1 adrenergic receptor Cavia porcellus ED50 = 2.2 uM PMID[619150]
NPT4913 Individual Protein Beta-1 adrenergic receptor Cavia porcellus ED50 = 1.3 uM PMID[619150]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus ED50 = 7.8 10'-8M PMID[619150]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus ED50 = 2.1 10'-8M PMID[619150]
NPT4913 Individual Protein Beta-1 adrenergic receptor Cavia porcellus ED50 = 2.1 10'-8M PMID[20504]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus ED50 = 7.1 nM PMID[20504]
NPT4913 Individual Protein Beta-1 adrenergic receptor Cavia porcellus ED25 = 3.4 nM PMID[20504]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus Kd = 17.78 nM PMID[25592716]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus Kd = 25.12 nM PMID[25592716]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 86.0 nM PMID[26125514]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Ki = 46.0 nM PMID[27132867]
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Ki > 50000.0 nM PMID[27132867]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 48000.0 nM PMID[27132867]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 12000.0 nM PMID[27132867]
NPT244 Individual Protein Dopamine D3 receptor Homo sapiens Ki = 4700.0 nM PMID[27132867]
NPT245 Individual Protein Dopamine D4 receptor Homo sapiens Ki = 2900.0 nM PMID[27132867]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 87.0 nM PMID[27132867]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 120.0 nM PMID[27132867]
NPT520 Cell Line 3T3-L1 Mus musculus Activity = 322.0 % PMID[28760530]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 3.2 nM PMID[28355078]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 13.0 nM PMID[28355078]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 86.0 nM PMID[28355078]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.7 nM PMID[29517238]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.3162 nM PMID[29751236]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 3.162 nM PMID[29751236]
NPT227 Individual Protein Beta-3 adrenergic receptor Homo sapiens EC50 = 53.7 nM PMID[29751236]
NPT225 Individual Protein Beta-1 adrenergic receptor Homo sapiens EC50 = 3.162 nM PMID[30392952]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 0.3162 nM PMID[30392952]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens EC50 = 1.2 nM PMID[31625751]
NPT4914 Individual Protein Beta-2 adrenergic receptor Cavia porcellus EC50 = 7.9 nM PMID[31625751]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Kd = 740.0 nM PMID[27239696]
NPT226 Individual Protein Beta-2 adrenergic receptor Homo sapiens Kd = 130.0 nM PMID[27239696]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens FC = 135.8 n.a. PMID[27397500]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens FC = 100.1 n.a. PMID[27397500]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens FC = 11.8 n.a. PMID[27397500]
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 1.5 M PMID[3783603]
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 226.0 nM PMID[2887658]
NPT4333 Protein Family Adrenergic receptor beta Rattus norvegicus IC50 = 325.0 nM PMID[2887658]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED50 = 0.001 mg.kg-1 PMID[6453996]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED25 = 1.0 ug kg-1 PMID[6453996]
NPT970 Protein Family Adrenergic receptor alpha-1 Homo sapiens EC50 = 1.5 nM PMID[1354264]
NPT18771 PROTEIN FAMILY Beta-adrenergic receptor Mus musculus EC50 = 980.0 nM PMID[2859372]
NPT2 Others Unspecified Kd = 0.00000098 n.a. PMID[2859372]
NPT4333 Protein Family Adrenergic receptor beta Rattus norvegicus EC50 = 7.0 nM PMID[1672155]
NPT938 Organism Cavia porcellus Cavia porcellus IC50 = 150.0 nM PMID[6150113]
NPT938 Organism Cavia porcellus Cavia porcellus EC50 = 6.2 nM PMID[7277389]
NPT938 Organism Cavia porcellus Cavia porcellus EC50 = 3.2 nM PMID[7277389]
NPT1016 Organism Canis familiaris Canis lupus familiaris Potency = 0.11 nM kg-1 PMID[7277389]
NPT1016 Organism Canis familiaris Canis lupus familiaris Potency = 0.35 nM kg-1 PMID[7277389]
NPT2 Others Unspecified Ratio = 0.99 n.a. PMID[12502364]
NPT938 Organism Cavia porcellus Cavia porcellus ED50 = 1.5 M PMID[3783604]
NPT968 Protein Family Adrenergic receptor alpha-1 Rattus norvegicus Ki = 35500.0 nM PMID[8230093]
NPT969 Protein Family Adrenergic receptor alpha-2 Rattus norvegicus Ki = 21000.0 nM PMID[8230093]
NPT2 Others Unspecified Ratio = 0.1 n.a. PMID[11806709]
NPT2 Others Unspecified Ratio = 0.3 n.a. PMID[11806709]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED50 = 0.0014 umol.kg-1 PMID[6115058]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED50 = 0.0008 umol.kg-1 PMID[6115058]
NPT972 Protein Family Adrenergic receptor alpha Rattus norvegicus IC50 > 100000.0 nM PMID[6124637]
NPT4333 Protein Family Adrenergic receptor beta Rattus norvegicus IC50 = 100.0 nM PMID[6124637]
NPT1386 Protein Family Adrenergic receptor beta Homo sapiens EC50 = 30.0 nM PMID[6124637]
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 10.0 nM PMID[11311067]
NPT5998 Organism Mustela putorius furo Mustela putorius furo EC50 = 87.1 nM PMID[11311067]
NPT29 Organism Rattus norvegicus Rattus norvegicus ED50 = 0.0006 mg.kg-1 PMID[11311067]
NPT968 Protein Family Adrenergic receptor alpha-1 Rattus norvegicus Ki = 35500.0 nM PMID[1313109]
NPT969 Protein Family Adrenergic receptor alpha-2 Rattus norvegicus Ki = 21000.0 nM PMID[1313109]
NPT18776 SELECTIVITY GROUP Beta-2 adrenergic receptor and beta-3 adrenergic receptor Homo sapiens Ratio = 2.1 n.a. PMID[15603933]
NPT18776 SELECTIVITY GROUP Beta-2 adrenergic receptor and beta-3 adrenergic receptor Homo sapiens Ratio EC50 = 0.1 n.a. PMID[16640337]
NPT4557 Others Adrenergic receptor beta; ADRB1 & ADRB3 Homo sapiens Ratio EC50 = 0.3 n.a. PMID[16640337]
NPT2 Others Unspecified Ratio EC50 = 0.087 n.a. PMID[18307290]
NPT2 Others Unspecified EC50 = 199526231.5 nM PMID[19317397]
NPT2 Others Unspecified EC50 = 1000000000.0 nM PMID[19317397]
NPT2 Others Unspecified Ratio EC50 = 0.087 n.a. PMID[18553954]
NPT2 Others Unspecified Ratio EC50 = 2.1 n.a. PMID[18553954]
NPT2 Others Unspecified Ratio EC50 = 0.087 n.a. PMID[18752946]
NPT2 Others Unspecified Ratio = 0.087 n.a. PMID[18651730]
NPT2 Others Unspecified Activity = 48.0 % PMID[16799554]
NPT2 Others Unspecified IC50 = 370.0 nM PMID[16799554]
NPT2 Others Unspecified IC50 = 150.0 nM PMID[16799554]
NPT2 Others Unspecified Ki = 90.0 nM PMID[16799554]
NPT2 Others Unspecified Ki = 50.0 nM PMID[16799554]
NPT2 Others Unspecified Activity = 214.39 % PMID[21330134]
NPT4763 Tissue Heart Mus musculus Activity = 334.0 bpm PMID[23072318]
NPT4763 Tissue Heart Mus musculus Activity = -5882.0 cmH2O/ms PMID[23072318]
NPT4763 Tissue Heart Mus musculus Activity = 5330.0 cmH2O/ms PMID[23072318]
NPT4763 Tissue Heart Mus musculus Activity = 157.0 cmH2O PMID[23072318]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED25 = 0.019 ug/kg PMID[894683]
NPT1016 Organism Canis familiaris Canis lupus familiaris ED50 = 0.000069 mg.kg-1 PMID[894683]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 49.0 % PMID[85712]
NPT1016 Organism Canis familiaris Canis lupus familiaris Inhibition > 70.0 % PMID[950653]
NPT1016 Organism Canis familiaris Canis lupus familiaris Inhibition = 20.0 % PMID[950653]
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity > 60.0 % PMID[950653]
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 40.0 % PMID[950653]
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 20.0 % PMID[950653]
NPT2 Others Unspecified Activity = 0.3 mM PMID[191614]
NPT2 Others Unspecified Activity = 3.12 umol PMID[191614]
NPT2 Others Unspecified ED50 = 7.1 nM PMID[19629]
NPT27 Others Unspecified ED25 = 3.4 nM PMID[19629]
NPT2 Others Unspecified Ratio = 1.0 n.a. PMID[19629]
NPT2 Others Unspecified Ratio = 0.48 n.a. PMID[19629]
NPT2 Others Unspecified Ratio = 1.0 n.a. PMID[619150]
NPT2 Others Unspecified ED50 = 7.1 10'-9M PMID[20503]
NPT2 Others Unspecified ED25 = 3.4 10'-9M PMID[20503]
NPT712 Individual Protein Bile salt export pump Rattus norvegicus IC50 > 1000000.0 nM PMID[21965623]
NPT713 Individual Protein Bile salt export pump Homo sapiens IC50 > 1000000.0 nM PMID[21965623]
NPT26430 SINGLE PROTEIN Beta-1 adrenergic receptor Mus musculus Ki = 220.0 nM PMID[27132867]
NPT2 Others Unspecified Ratio Ki = 260.0 n.a. PMID[27132867]
NPT2 Others Unspecified Ki = 78000.0 nM PMID[27132867]
NPT2 Others Unspecified Ki = 5700.0 nM PMID[27132867]
NPT713 Individual Protein Bile salt export pump Homo sapiens IC50 > 986200.0 nM PMID[22961681]
NPT2 Others Unspecified Ratio = 0.99 n.a. PMID[29751236]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 17.95 % DOI[10.6019/CHEMBL4495564]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.07 % DOI[10.6019/CHEMBL4495565]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM DOI[10.6019/CHEMBL4651402]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM DOI[10.6019/CHEMBL4651402]

☑ 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 NPC483291 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

  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 NPC483291 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

  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