Structure

Physi-Chem Properties

Molecular Weight:  110.07
Volume:  130.509
LogP:  0.912
LogD:  0.625
LogS:  -0.46
# Rotatable Bonds:  3
TPSA:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  1

MedChem Properties

QED Drug-Likeness Score:  0.399
Synthetic Accessibility Score:  3.483
Fsp3:  0.286
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.459
MDCK Permeability:  2.621875137265306e-05
Pgp-inhibitor:  0.0
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.003
30% Bioavailability (F30%):  0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.974
Plasma Protein Binding (PPB):  34.250118255615234%
Volume Distribution (VD):  1.145
Pgp-substrate:  67.50257873535156%

ADMET: Metabolism

CYP1A2-inhibitor:  0.082
CYP1A2-substrate:  0.434
CYP2C19-inhibitor:  0.032
CYP2C19-substrate:  0.671
CYP2C9-inhibitor:  0.008
CYP2C9-substrate:  0.578
CYP2D6-inhibitor:  0.007
CYP2D6-substrate:  0.887
CYP3A4-inhibitor:  0.009
CYP3A4-substrate:  0.205

ADMET: Excretion

Clearance (CL):  7.011
Half-life (T1/2):  0.747

ADMET: Toxicity

hERG Blockers:  0.016
Human Hepatotoxicity (H-HT):  0.651
Drug-inuced Liver Injury (DILI):  0.02
AMES Toxicity:  0.969
Rat Oral Acute Toxicity:  0.837
Maximum Recommended Daily Dose:  0.872
Skin Sensitization:  0.982
Carcinogencity:  0.698
Eye Corrosion:  0.984
Eye Irritation:  0.993
Respiratory Toxicity:  0.966

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Similar NPs/Drugs  

  Natural Product: NPC8416

Natural Product ID:  NPC8416
Common Name*:   2,4-Heptadienal
IUPAC Name:   (2E,4E)-hepta-2,4-dienal
Synonyms:  
Standard InCHIKey:  SATICYYAWWYRAM-VNKDHWASSA-N
Standard InCHI:  InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
SMILES:  CC/C=C/C=C/C=O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2269080
PubChem CID:   5283321
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0001831] Carbonyl compounds
          • [CHEMONTID:0000124] Aldehydes
            • [CHEMONTID:0002229] Medium-chain aldehydes

*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
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. Zambia; France; West Africa; USA; South Africa n.a. DOI[10.1002/jsfa.2731]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/ie801365k]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1039/C39730000707]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11374974]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11473412]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. leaf n.a. PMID[15388977]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[15730255]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. root n.a. PMID[15730255]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. fruit n.a. PMID[16417304]
NPO7436 Annona foetida Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[16499336]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. PMID[16724861]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. stem n.a. PMID[17202689]
NPO26211 Knightia excelsa Species Proteaceae Eukaryota n.a. n.a. n.a. PMID[17315967]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[18491868]
NPO26507 Galenia africana Species Aizoaceae Eukaryota leaf n.a. n.a. PMID[20035557]
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota n.a. atlantic-forest-soil n.a. PMID[20450206]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. pericarp n.a. PMID[20628994]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. PMID[21302965]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota leaves n.a. n.a. PMID[22272932]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[24175626]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[25320841]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[26566007]
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota n.a. n.a. n.a. PMID[27684202]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[7288445]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota Fruits n.a. Database[FooDB]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9493 Lactuca virosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31270 Laminaria japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8952 Craibiodendron yunnanese Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9493 Lactuca virosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23768 Camellia saluenensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8652 Onychium japonicum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5502 Rhaponticum repens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31270 Laminaria japonica Species Laminariaceae 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]
NPO5510 Lepidium draba Species Brassicaceae 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]
NPO25972 Eupolyphaga sinensis Species Corydiidae 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]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9290 Zanthoxylum piperitum Species Rutaceae 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]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8650 Perilla frutescens Species Lamiaceae 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]
NPO25896 Bragantia wallichii n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23768 Camellia saluenensis Species Theaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13596 Lambertella corni-maris Species Rutstroemiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10260 Tubifera dimorphotheca Species Reticulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10007 Desmostachya bipinnata Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5615 Dipteryx alata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5502 Rhaponticum repens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4134 Campanula persicifolia Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26319 Solanum acaule Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3899 Spodoptera frugiperda Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5315 Zanthoxylum bungeanum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26287 Spodoptera eridania Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26507 Galenia africana Species Aizoaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1709 Pyrola virens Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9875 Primula spectabilis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26806 Nidula candida Species Nidulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8957 Mananthes patentiflora n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26211 Knightia excelsa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9290 Zanthoxylum piperitum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7852 Senecio mairetianus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26900 Vallota purpurea n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO8650 Perilla frutescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8491 Piper montealegreanum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7436 Annona foetida Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8652 Onychium japonicum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26429 Capsella bursa-pastoris Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8698 Zanthoxylum schinifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9493 Lactuca virosa Species Asteraceae 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
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 1.3 % PMID[493696]
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 0.5 % PMID[493696]
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 27.5 % PMID[493696]
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 4.4 % PMID[493696]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 2.8 % PMID[493696]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 0.0 % PMID[493696]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 95.5 % PMID[493696]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 4.9 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 1.6 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0.8 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 0.1 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 51.6 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 5.9 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 6.1 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 5.8 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 5.6 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 99.0 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 11.4 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 8.6 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 8.8 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 5.8 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 88.6 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 18.2 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 1.8 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 1.1 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 0.0 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 100.0 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 11.0 % PMID[493696]
NPT563 Organism Escherichia coli O157:H7 Escherichia coli O157:H7 GI = 16.6 % PMID[493696]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus GI = 80.9 % PMID[493696]
NPT564 Organism Listeria monocytogenes Listeria monocytogenes GI = 34.5 % PMID[493696]
NPT565 Organism Vibrio parahaemolyticus Vibrio parahaemolyticus GI = 82.4 % PMID[493696]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium GI = 57.8 % PMID[493696]
NPT314 Organism Bacillus cereus Bacillus cereus GI = 92.9 % PMID[493696]

☑ 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 NPC8416 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
0.9412 High Similarity NPC72258
0.9189 High Similarity NPC323278
0.9143 High Similarity NPC75204
0.8889 High Similarity NPC279300
0.8824 High Similarity NPC144407
0.8718 High Similarity NPC208936
0.8571 High Similarity NPC146507
0.8421 Intermediate Similarity NPC33761
0.8378 Intermediate Similarity NPC254764
0.8056 Intermediate Similarity NPC310810
0.8 Intermediate Similarity NPC33489
0.7941 Intermediate Similarity NPC8466
0.7805 Intermediate Similarity NPC67920
0.7805 Intermediate Similarity NPC298710
0.7805 Intermediate Similarity NPC287397
0.775 Intermediate Similarity NPC101147
0.775 Intermediate Similarity NPC12319
0.775 Intermediate Similarity NPC18205
0.75 Intermediate Similarity NPC273054
0.7297 Intermediate Similarity NPC109034
0.6957 Remote Similarity NPC324812
0.6923 Remote Similarity NPC269641
0.6875 Remote Similarity NPC30433
0.6842 Remote Similarity NPC266979
0.6765 Remote Similarity NPC235797
0.6667 Remote Similarity NPC12889
0.6667 Remote Similarity NPC217923
0.6538 Remote Similarity NPC477790
0.6512 Remote Similarity NPC8270
0.6458 Remote Similarity NPC477789
0.6429 Remote Similarity NPC226511
0.6415 Remote Similarity NPC22019
0.6415 Remote Similarity NPC208749
0.6415 Remote Similarity NPC321568
0.6415 Remote Similarity NPC281986
0.641 Remote Similarity NPC197356
0.641 Remote Similarity NPC63121
0.641 Remote Similarity NPC304788
0.6364 Remote Similarity NPC221250
0.6346 Remote Similarity NPC188789
0.625 Remote Similarity NPC250734
0.62 Remote Similarity NPC234829
0.619 Remote Similarity NPC24833
0.617 Remote Similarity NPC239754
0.6154 Remote Similarity NPC300121
0.6136 Remote Similarity NPC111474
0.6136 Remote Similarity NPC123357
0.6136 Remote Similarity NPC113082
0.6111 Remote Similarity NPC94980
0.6098 Remote Similarity NPC58957
0.6087 Remote Similarity NPC216921
0.6087 Remote Similarity NPC106819
0.6053 Remote Similarity NPC155900
0.6047 Remote Similarity NPC63598
0.6042 Remote Similarity NPC110234
0.6042 Remote Similarity NPC163751
0.6042 Remote Similarity NPC44363
0.6038 Remote Similarity NPC317899
0.6 Remote Similarity NPC221467
0.6 Remote Similarity NPC275316
0.6 Remote Similarity NPC7754
0.6 Remote Similarity NPC270170
0.6 Remote Similarity NPC15789
0.5957 Remote Similarity NPC145755
0.5957 Remote Similarity NPC267514
0.5957 Remote Similarity NPC114841
0.5926 Remote Similarity NPC324224
0.5926 Remote Similarity NPC472808
0.5882 Remote Similarity NPC43053
0.587 Remote Similarity NPC187922
0.587 Remote Similarity NPC206906
0.587 Remote Similarity NPC57923
0.5849 Remote Similarity NPC100809
0.5849 Remote Similarity NPC209431
0.5833 Remote Similarity NPC158853
0.5789 Remote Similarity NPC262789
0.5789 Remote Similarity NPC288991
0.5789 Remote Similarity NPC64176
0.5769 Remote Similarity NPC46565
0.5769 Remote Similarity NPC229046
0.5714 Remote Similarity NPC22098
0.5714 Remote Similarity NPC195246
0.5714 Remote Similarity NPC276009
0.5686 Remote Similarity NPC236338
0.5682 Remote Similarity NPC34873
0.5682 Remote Similarity NPC155880
0.5682 Remote Similarity NPC130923
0.5682 Remote Similarity NPC92863
0.5682 Remote Similarity NPC40434
0.566 Remote Similarity NPC37644
0.5636 Remote Similarity NPC150717
0.5625 Remote Similarity NPC471753
0.5625 Remote Similarity NPC138935
0.5625 Remote Similarity NPC477686
0.5625 Remote Similarity NPC106547
0.5614 Remote Similarity NPC82465

  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 NPC8416 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
0.6222 Remote Similarity NPD9091 Suspended
0.6222 Remote Similarity NPD9297 Discontinued
0.5833 Remote Similarity NPD9090 Phase 3
0.58 Remote Similarity NPD4220 Pre-registration
0.5625 Remote Similarity NPD6096 Approved
0.5625 Remote Similarity NPD6097 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