Natural Product: NPC285829

Natural Product IDNPC285829
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Plumbagin
IUPAC Name 5-hydroxy-2-methylnaphthalene-1,4-dione
Synonyms plumbagin
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL295316
PubChem CID 10205
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000023] Naphthalenes
        • [CHEMONTID:0000153] Naphthoquinones

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey VCMMXZQDRFWYSE-UHFFFAOYSA-N
Standard InCHI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
SMILES CC1=CC(=O)c2c(cccc2O)C1=O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   188.05 Volume:   192.251
?
Van der Waals volume.
Dense:   0.978 LogP:   2.375
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   2.446
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -2.766
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   0.0 Rigid Bonds:   13.0
TPSA:   54.37
?
Topological Polar Surface Area.
 H-Bond Acceptor:   3.0
H-Bond Donor:   1.0 Rings:   2.0
Heavy Atoms:   3.0

MedChem Properties

QED Drug-Likeness Score:   0.674 GASA:   1.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.267 Fsp3:   0.091
MCE-18:   24.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Rejected GSK Rule:   Rejected
Golden Triangle Rule:   Accepted BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   1
Colloidal aggregators:   0.138 Fluc inhibitor:   0.664
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.8
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.214
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.871 Promiscuous compounds:   0.236

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.692 MDCK Permeability:   -4.608
Pgp-inhibitor:   0.012 Pgp-substrate:   0.002
PAMPA:   0.969
?
The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).
 Human Intestinal Absorption (HIA):   0.406
20% Bioavailability (F20%):   0.018 30% Bioavailability (F30%):   0.256
50% Bioavailability (F50%):   0.517

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.0 MRP1:   0.819
Plasma Protein Binding (PPB):   97.095% Volume Distribution (VD):   -0.269
Fu: 2.772%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.982
OATP1B3 inhibitor:   0.996 BCRP inhibitor:   0.001
BSEP inhibitor:   0.425

ADMET: Metabolism

CYP1A2-inhibitor:   0.996 CYP1A2-substrate:   1.0
CYP2C19-inhibitor:   0.0 CYP2C19-substrate:   0.729
CYP2C9-inhibitor:   0.317 CYP2C9-substrate:   0.977
CYP2D6-inhibitor:   0.002 CYP2D6-substrate:   0.383
CYP3A4-inhibitor:   0.002 CYP3A4-substrate:   0.985
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   0.994
HLM stability:   0.458
?
Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):  5.946 Half-life (T1/2):  1.042

ADMET: Toxicity

hERG Blockers:  0.048 hERG Blockers (10um):  0.502
Human Hepatotoxicity (H-HT):  0.678 Drug-induced Liver Injury (DILI):  0.629
AMES Toxicity:  0.793 Rat Oral Acute Toxicity:  0.575
Maximum Recommended Daily Dose:  0.615 Skin Sensitization:  0.964
Carcinogencity:  0.738 Eye Corrosion:  0.798
Eye Irritation:  0.998 Respiratory Toxicity:  0.927
Drug-induced Neurotoxicity:  0.429 Ototoxicity:  0.185
Hematotoxicity:  0.556 Drug-induced Nephrotoxicity:  0.3
Genotoxicity:  0.688 RPMI-8226 Immunitoxicity:  0.108
A549 Cytotoxicity:  0.242 Hek293 Cytotoxicity:  0.452
BCF:   2.223
?
Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].
 IGC50:   4.92
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   5.527
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   5.141
?
96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO64856 Terminalia pallida + Cladosporium delicatulum symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 30294561]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. root n.a. DOI[10.1007/s004360050318]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. stem n.a. DOI[10.1007/s004360050318]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s10529-015-1969-z]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jbiosc.2011.02.003]
NPO30483 Plumbago rosea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jbiosc.2011.02.003]
NPO30483 Plumbago rosea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0168-1656(02)00338-3]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO30483 Plumbago rosea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO22192 Cribraria cancellata Species Cribrariaceae Eukaryota n.a. n.a. n.a. PMID[14695806]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO27122 Plumbago scandens Species Plumbaginaceae Eukaryota n.a. root n.a. PMID[14762525]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota bark Indonesia n.a. PMID[15270571]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. root n.a. PMID[16078700]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. pericarp n.a. PMID[18496782]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota roots n.a. n.a. PMID[19299148]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. PMID[20695474]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. PMID[22019229]
NPO33133 barleria alluaudii Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[22313254]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. PMID[22313254]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. PMID[23848163]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[25466114]
NPO22069 Persea major Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[2614421]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. PMID[27035556]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Flowers n.a. n.a. PMID[28737396]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. PMID[30108931]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[36431782]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. PMID[37570937]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. PMID[37800169]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. stem n.a. PMID[9371362]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. root n.a. PMID[9371362]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota n.a. root n.a. PMID[9581522]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. leaf n.a. Database[Article]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26647 Ammannia baccifera Species Lythraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17623 Melampodium linearilobum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21383 Cnicothamnus lorentzii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO30483 Plumbago rosea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18528 Hyparrhenia hirta Species Poaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22196 Kickxia ramosissima Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18387 Sedum formosanum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21784 Quillaja saponaria Species Quillajaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23517 Heterotropa aspera n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO5057 Ephestia kuehniella Species Pyralidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22736.1 Drosera peltata var. lunata Varieties Droseraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Embryo n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Stem Bark n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22736.1 Drosera peltata var. lunata Varieties Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31126 Diospyros sp Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31128 Sparaxis sp Species Iridaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22736.1 Drosera peltata var. lunata Varieties Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17858 Juglans cinerea Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15529 Diospyros sp. Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29133 Sparaxis sp. Species Iridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29276 Juglans nigra Species Juglandaceae 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]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2551 Plumbagella micrantha Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21383 Cnicothamnus lorentzii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9038 Aconitum burnatii Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27122 Plumbago scandens Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3770 Drosera rotundifolia Species Droseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13113 Ardisia kivuensis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16662 Plumbago indica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18674 Juglans regia Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13608 Plumbago zeylanica Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27035 Artemisia eriopoda Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26780 Dionaea muscipula Species Droseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22999 Cussonia spicata Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22069 Persea major Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27167 Saguinus oedipus Species Cebidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18595 Ceratostigma plumbaginoides Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26614 Planchonella duclitan Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29119 Nepenthes thorelii Species Nepenthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16657 Diospyros maritima Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29101 Tanacetum larvatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14370 Ceratostigma willmottianum Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23045 Lotus helleri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19736 Haplopappus glutinosus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23517 Heterotropa aspera n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO18256 Aconitum excelsum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17645.1 Orobanche cernua var. cumana Varieties Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18387 Sedum formosanum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1775 Euphorbia pekinensis Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22196 Kickxia ramosissima Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20721 Halichondria panicea Species Halichondriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17221 Lagerstroemia parviflora Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26647 Ammannia baccifera Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22192 Cribraria cancellata Species Cribrariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18921 Athrixia phylicoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13717 Aria elegans Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5057 Ephestia kuehniella Species Pyralidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22831 Isodon angustifolius Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20094 Loranthus micranthus Species Loranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9170 Pulsatilla pratensis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6969 Triphyophyllum peltatum Species Dioncophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25804 Vernonia zanzibarensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18528 Hyparrhenia hirta Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21784 Quillaja saponaria Species Quillajaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23432 Viguiera oaxacana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24158 Phyllanthus anisolobus Species Leiothrichidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6591 Arthrospira maxima Species Microcoleaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23865 Scorzonera veratrifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17623 Melampodium linearilobum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15106 Agrostemma gracilis Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15774 Geranium pusillum Species Geraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19238 Choristoneura occidentalis Species Tortricidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17858 Juglans cinerea Species Juglandaceae 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 Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference
NPO25454 Plumbago europaea Oil Flowers 32.4 n.a. n.a. % PMID[37800169]

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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT143 Individual protein DNA topoisomerase I Homo sapiens MIC = 50000.0 nM PMID[9873739]
NPT149 Individual protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT149 Individual protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT1226 Individual protein Caspase-7 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT1424 Individual protein Serine/threonine-protein kinase RAF Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT282 Individual protein MAP kinase ERK2 Homo sapiens Potency = 7079.5 nM PubChem BioAssay data set
NPT282 Individual protein MAP kinase ERK2 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT282 Individual protein MAP kinase ERK2 Homo sapiens Potency = 10000.0 nM PubChem BioAssay data set
NPT282 Individual protein MAP kinase ERK2 Homo sapiens Potency = 5623.4 nM PubChem BioAssay data set
NPT151 Individual protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT277 Individual protein Caspase-1 Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT277 Individual protein Caspase-1 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT109 Individual protein Cytochrome P450 3A4 Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT198 Individual protein Vitamin D receptor Homo sapiens Potency n.a. 891.3 nM PubChem BioAssay data set
NPT198 Individual protein Vitamin D receptor Homo sapiens Potency n.a. 7943.3 nM PubChem BioAssay data set
NPT199 Individual protein DNA polymerase kappa Homo sapiens Potency n.a. 10000.0 nM PubChem BioAssay data set
NPT286 Individual protein Receptor protein-tyrosine kinase erbB-2 Homo sapiens IC50 = 30800.0 nM PMID[24355130]
NPT1079 Individual protein Histone acetyltransferase p300 Homo sapiens Kd = 2000.0 nM DOI[10.1039/C1MD00199J]
NPT1079 Individual protein Histone acetyltransferase p300 Homo sapiens IC50 = 2000.0 nM PMID[26701186]
NPT1079 Individual protein Histone acetyltransferase p300 Homo sapiens IC50 = 20000.0 nM PMID[26701186]
NPT1080 Individual protein Histone acetyltransferase PCAF Homo sapiens IC50 = 50000.0 nM PMID[26701186]
NPT1603 Individual protein Cytochrome P450 1A1 Homo sapiens Inhibition = 51.0 % PMID[30108931]
NPT1604 Individual protein Cytochrome P450 1B1 Homo sapiens Inhibition = 40.0 % PMID[30108931]
NPT208 Individual protein Cytochrome P450 1A2 Homo sapiens Inhibition = 55.0 % PMID[30108931]
NPT110 Individual protein Cytochrome P450 2D6 Homo sapiens Inhibition = 10.0 % PMID[30108931]
NPT109 Individual protein Cytochrome P450 3A4 Homo sapiens Inhibition = 15.0 % PMID[30108931]
NPT212 Individual protein Cytochrome P450 2C9 Homo sapiens Inhibition = 11.0 % PMID[30108931]
NPT213 Individual protein Cytochrome P450 2C19 Homo sapiens Inhibition = 12.0 % PMID[30108931]
NPT1603 Individual protein Cytochrome P450 1A1 Homo sapiens Inhibition = 86.0 % PMID[30108931]
NPT1603 Individual protein Cytochrome P450 1A1 Homo sapiens IC50 = 2770.0 nM PMID[30108931]
NPT1603 Individual protein Cytochrome P450 1A1 Homo sapiens Ki = 2560.0 nM PMID[30108931]
NPT208 Individual protein Cytochrome P450 1A2 Homo sapiens IC50 = 2460.0 nM PMID[30108931]
NPT208 Individual protein Cytochrome P450 1A2 Homo sapiens Ki = 2360.0 nM PMID[30108931]
NPT1604 Individual protein Cytochrome P450 1B1 Homo sapiens IC50 = 6150.0 nM PMID[30108931]
NPT110 Individual protein Cytochrome P450 2D6 Homo sapiens IC50 > 10000.0 nM PMID[30108931]
NPT212 Individual protein Cytochrome P450 2C9 Homo sapiens IC50 > 10000.0 nM PMID[30108931]
NPT213 Individual protein Cytochrome P450 2C19 Homo sapiens IC50 > 10000.0 nM PMID[30108931]
NPT109 Individual protein Cytochrome P450 3A4 Homo sapiens IC50 > 10000.0 nM PMID[30108931]
NPT3441 Individual protein Dual specificity mitogen-activated protein kinase kinase 7 Homo sapiens Kd = 14000.0 nM PMID[31563013]
NPT3060 Individual protein Dual specificity phosphatase Cdc25A Homo sapiens IC50 = 700.0 nM PMID[31563013]
NPT1080 Individual protein Histone acetyltransferase PCAF Homo sapiens IC50 > 50000.0 nM PMID[26701186]
NPT346 Individual protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens Activity = 93.5 pA/pF PMID[26905390]
NPT346 Individual protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens Activity = 65.0 pA/pF PMID[26905390]
NPT346 Individual protein Transient receptor potential cation channel subfamily A member 1 Homo sapiens EC50 = 460.0 nM PMID[26905390]
NPT4147 Individual protein Mitogen-activated protein kinase kinase kinase 14 Homo sapiens IC50 > 100000.0 nM PMID[20580552]
NPT4147 Individual protein Mitogen-activated protein kinase kinase kinase 14 Homo sapiens Inhibition = 60.0 % PMID[20580552]
NPT50 Individual protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 12589.3 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 5623.4 nM PubChem BioAssay data set
NPT55 Individual protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 111.9 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 2511.9 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 14125.4 nM PubChem BioAssay data set
NPT58 Individual protein Bloom syndrome protein Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT21775 Single protein 60 kDa chaperonin Escherichia coli (strain K12) IC50 > 250000.0 nM PMID[30852084]
NPT48 Individual protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 8912.5 nM PubChem BioAssay data set
NPT48 Individual protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT94 Individual protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT94 Individual protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT491 Individual protein Dual specificity mitogen-activated protein kinase kinase 1 Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT444 Individual protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 17782.8 nM PubChem BioAssay data set
NPT444 Individual protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 50118.7 nM PubChem BioAssay data set
NPT888 Individual protein 78 kDa glucose-regulated protein Homo sapiens Potency n.a. 7943.3 nM PubChem BioAssay data set
NPT888 Individual protein 78 kDa glucose-regulated protein Homo sapiens Potency n.a. 2511.9 nM PubChem BioAssay data set
NPT67 Individual protein Cholinesterase Equus caballus Inhibition = 9.94 % PMID[23062825]
NPT911 Individual protein Dual specificity phosphatase Cdc25B Homo sapiens IC50 = 3100.0 nM PMID[31563013]
NPT29826 Single protein Cell division protein FtsZ Bacillus subtilis Kd = 15800.0 nM PMID[34700238]
NPT29826 Single protein Cell division protein FtsZ Bacillus subtilis Activity n.a. n.a. n.a. PMID[33908781]
NPT23850 Single protein Dihydrolipoamide dehydrogenase Sus scrofa Reduction = 15.4 % PMID[11170645]
NPT93 Individual protein Survival motor neuron protein Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 2238.7 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 891.3 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 562.3 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 2511.9 nM PubChem BioAssay data set
NPT583 Individual protein Inositol monophosphatase 1 Rattus norvegicus Potency = 1995.3 nM PubChem BioAssay data set
NPT583 Individual protein Inositol monophosphatase 1 Rattus norvegicus Potency = 25118.9 nM PubChem BioAssay data set
NPT792 Individual protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 631.0 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT66 Individual protein Acetylcholinesterase Electrophorus electricus Inhibition = 31.75 % PMID[23062825]
NPT21773 Single protein Thiosulfate sulfurtransferase Homo sapiens IC50 = 60.0 nM PMID[30852084]
NPT4115 Individual protein Exportin-1 Homo sapiens Inhibition n.a. n.a. % PMID[33890470]
NPT991 Individual protein Trypanothione reductase Trypanosoma cruzi IC50 = 28000.0 nM PMID[11170645]
NPT991 Individual protein Trypanothione reductase Trypanosoma cruzi x fold = 525.0 uM PMID[11170645]
NPT197 Protein-protein interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT47 Individual protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT53 Individual protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 35481.3 nM PubChem BioAssay data set
NPT197 Protein-protein interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 11220.2 nM PubChem BioAssay data set
NPT197 Protein-protein interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 10000.0 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency = 10000.0 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency = 794.3 nM PubChem BioAssay data set
NPT443 Individual protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 39810.7 nM PubChem BioAssay data set
NPT38 Individual protein Signal transducer and activator of transcription 3 Homo sapiens Inhibition = 58.1 % PMID[23791367]
NPT49 Individual protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 28183.8 nM PubChem BioAssay data set
NPT467 Individual protein Transient receptor potential cation channel subfamily A member 1 Mus musculus Activity = 50.0 % PMID[26905390]

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell line KB Homo sapiens ED50 = 0.3 ug ml-1 PMID[15270571]
NPT1034 Cell line Lu1 Homo sapiens ED50 = 0.3 ug ml-1 PMID[15270571]
NPT858 Cell line LNCaP Homo sapiens ED50 = 0.4 ug ml-1 PMID[15270571]
NPT737 Cell line HUVEC Homo sapiens ED50 = 0.4 ug ml-1 PMID[15270571]
NPT927 Cell line PBMC Homo sapiens EC50 = 800.0 nM PMID[22019229]
NPT367 Cell line MDA-N Homo sapiens GI50 n.a. 1721.87 nM PubChem BioAssay data set
NPT368 Cell line SN12C Homo sapiens GI50 n.a. 1940.89 nM PubChem BioAssay data set
NPT369 Cell line ACHN Homo sapiens GI50 n.a. 1595.88 nM PubChem BioAssay data set
NPT370 Cell line NCI-H23 Homo sapiens GI50 n.a. 1811.34 nM PubChem BioAssay data set
NPT371 Cell line UO-31 Homo sapiens GI50 n.a. 1610.65 nM PubChem BioAssay data set
NPT116 Cell line HL-60 Homo sapiens GI50 n.a. 152.41 nM PubChem BioAssay data set
NPT372 Cell line HOP-92 Homo sapiens GI50 n.a. 464.52 nM PubChem BioAssay data set
NPT90 Cell line DU-145 Homo sapiens GI50 n.a. 1648.16 nM PubChem BioAssay data set
NPT374 Cell line SF-539 Homo sapiens GI50 n.a. 1914.26 nM PubChem BioAssay data set
NPT373 Cell line SK-MEL-5 Homo sapiens GI50 n.a. 1621.81 nM PubChem BioAssay data set
NPT375 Cell line Malme-3M Homo sapiens GI50 n.a. 966.05 nM PubChem BioAssay data set
NPT111 Cell line K562 Homo sapiens GI50 n.a. 390.84 nM PubChem BioAssay data set
NPT376 Cell line A498 Homo sapiens GI50 n.a. 5861.38 nM PubChem BioAssay data set
NPT112 Cell line MOLT-4 Homo sapiens GI50 n.a. 235.5 nM PubChem BioAssay data set
NPT377 Cell line OVCAR-3 Homo sapiens GI50 n.a. 1030.39 nM PubChem BioAssay data set
NPT379 Cell line HOP-62 Homo sapiens GI50 n.a. 5520.77 nM PubChem BioAssay data set
NPT378 Cell line NCI/ADR-RES Homo sapiens GI50 n.a. 1757.92 nM PubChem BioAssay data set
NPT381 Cell line OVCAR-8 Homo sapiens GI50 n.a. 1690.44 nM PubChem BioAssay data set
NPT380 Cell line U-251 Homo sapiens GI50 n.a. 6165.95 nM PubChem BioAssay data set
NPT382 Cell line OVCAR-5 Homo sapiens GI50 n.a. 1940.89 nM PubChem BioAssay data set
NPT383 Cell line SNB-19 Homo sapiens GI50 n.a. 12022.64 nM PubChem BioAssay data set
NPT82 Cell line MDA-MB-231 Homo sapiens GI50 n.a. 1918.67 nM PubChem BioAssay data set
NPT385 Cell line SR Homo sapiens GI50 n.a. 1690.44 nM PubChem BioAssay data set
NPT384 Cell line TK-10 Homo sapiens GI50 n.a. 1710.02 nM PubChem BioAssay data set
NPT323 Cell line SW-620 Homo sapiens GI50 n.a. 1909.85 nM PubChem BioAssay data set
NPT455 Cell line NCI-H522 Homo sapiens GI50 n.a. 1566.75 nM PubChem BioAssay data set
NPT386 Cell line KM12 Homo sapiens GI50 n.a. 6165.95 nM PubChem BioAssay data set
NPT387 Cell line M14 Homo sapiens GI50 n.a. 1862.09 nM PubChem BioAssay data set
NPT388 Cell line NCI-H322M Homo sapiens GI50 n.a. 16292.96 nM PubChem BioAssay data set
NPT389 Cell line RPMI-8226 Homo sapiens GI50 n.a. 891.25 nM PubChem BioAssay data set
NPT456 Cell line OVCAR-4 Homo sapiens GI50 n.a. 1757.92 nM PubChem BioAssay data set
NPT390 Cell line LOX IMVI Homo sapiens GI50 n.a. 1811.34 nM PubChem BioAssay data set
NPT457 Cell line BT-549 Homo sapiens GI50 n.a. 1702.16 nM PubChem BioAssay data set
NPT147 Cell line SK-MEL-2 Homo sapiens GI50 n.a. 1853.53 nM PubChem BioAssay data set
NPT391 Cell line HCC 2998 Homo sapiens GI50 n.a. 2065.38 nM PubChem BioAssay data set
NPT81 Cell line A549 Homo sapiens GI50 n.a. 11481.54 nM PubChem BioAssay data set
NPT392 Cell line SNB-75 Homo sapiens GI50 n.a. 5508.08 nM PubChem BioAssay data set
NPT393 Cell line HCT-116 Homo sapiens GI50 n.a. 1659.59 nM PubChem BioAssay data set
NPT148 Cell line HCT-15 Homo sapiens GI50 n.a. 1702.16 nM PubChem BioAssay data set
NPT394 Cell line EKVX Homo sapiens GI50 n.a. 1595.88 nM PubChem BioAssay data set
NPT395 Cell line SF-268 Homo sapiens GI50 n.a. 2167.7 nM PubChem BioAssay data set
NPT306 Cell line PC-3 Homo sapiens GI50 n.a. 2208.0 nM PubChem BioAssay data set
NPT83 Cell line MCF7 Homo sapiens GI50 n.a. 1790.61 nM PubChem BioAssay data set
NPT146 Cell line SK-OV-3 Homo sapiens GI50 n.a. 14092.89 nM PubChem BioAssay data set
NPT396 Cell line T47D Homo sapiens GI50 n.a. 433.51 nM PubChem BioAssay data set
NPT397 Cell line NCI-H460 Homo sapiens GI50 n.a. 3639.15 nM PubChem BioAssay data set
NPT398 Cell line UACC-62 Homo sapiens GI50 n.a. 1936.42 nM PubChem BioAssay data set
NPT308 Cell line CAKI-1 Homo sapiens GI50 n.a. 1832.31 nM PubChem BioAssay data set
NPT400 Cell line MDA-MB-435 Homo sapiens GI50 n.a. 1733.8 nM PubChem BioAssay data set
NPT458 Cell line IGROV-1 Homo sapiens GI50 n.a. 1782.38 nM PubChem BioAssay data set
NPT399 Cell line SF-295 Homo sapiens GI50 n.a. 11481.54 nM PubChem BioAssay data set
NPT401 Cell line 786-0 Homo sapiens GI50 n.a. 1648.16 nM PubChem BioAssay data set
NPT402 Cell line Hs-578T Homo sapiens GI50 n.a. 2910.72 nM PubChem BioAssay data set
NPT403 Cell line UACC-257 Homo sapiens GI50 n.a. 1811.34 nM PubChem BioAssay data set
NPT404 Cell line CCRF-CEM Homo sapiens GI50 n.a. 208.45 nM PubChem BioAssay data set
NPT139 Cell line HT-29 Homo sapiens GI50 n.a. 1887.99 nM PubChem BioAssay data set
NPT405 Cell line NCI-H226 Homo sapiens GI50 n.a. 6546.36 nM PubChem BioAssay data set
NPT170 Cell line SK-MEL-28 Homo sapiens GI50 n.a. 1819.7 nM PubChem BioAssay data set
NPT407 Cell line COLO 205 Homo sapiens GI50 n.a. 1862.09 nM PubChem BioAssay data set
NPT406 Cell line RXF 393 Homo sapiens GI50 n.a. 1644.37 nM PubChem BioAssay data set
NPT83 Cell line MCF7 Homo sapiens IC50 = 5500.0 nM PMID[22483392]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 3500.0 nM PMID[22483392]
NPT784 Cell line MDA-MB-468 Homo sapiens IC50 = 2500.0 nM PMID[22483392]
NPT369 Cell line ACHN Homo sapiens EC50 = 3700.0 nM PMID[22313254]
NPT369 Cell line ACHN Homo sapiens EC50 = 7300.0 nM PMID[22313254]
NPT369 Cell line ACHN Homo sapiens Ratio EC50 = 2.0 n.a. PMID[22313254]
NPT134 Cell line SK-BR-3 Homo sapiens IC50 = 3200.0 nM PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens IC50 = 1800.0 nM PMID[22512718]
NPT845 Cell line BT-474 Homo sapiens IC50 = 1800.0 nM PMID[22512718]
NPT845 Cell line BT-474 Homo sapiens IC50 = 800.0 nM PMID[22512718]
NPT845 Cell line BT-474 Homo sapiens Inhibition = 40.0 % PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens Inhibition = 50.0 % PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens Activity = 20.0 % PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens Activity = 43.0 % PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens Activity = 73.0 % PMID[22512718]
NPT845 Cell line BT-474 Homo sapiens FC = 5.0 n.a. PMID[22512718]
NPT134 Cell line SK-BR-3 Homo sapiens FC = 4.0 n.a. PMID[22512718]
NPT82 Cell line MDA-MB-231 Homo sapiens Activity = 70.0 % PMID[22512718]
NPT845 Cell line BT-474 Homo sapiens Ratio IC50 = 2.0 n.a. PMID[22512718]
NPT139 Cell line HT-29 Homo sapiens IC50 = 4190.0 nM PMID[23791367]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 21240.0 nM PMID[23791367]
NPT90 Cell line DU-145 Homo sapiens IC50 = 5230.0 nM PMID[23791367]
NPT83 Cell line MCF7 Homo sapiens IC50 = 5100.0 nM PMID[24355130]
NPT83 Cell line MCF7 Homo sapiens IC50 = 2840.0 nM PMID[24355130]
NPT83 Cell line MCF7 Homo sapiens IC50 = 3350.0 nM PMID[24355130]
NPT83 Cell line MCF7 Homo sapiens Activity > 90.0 % PMID[24355130]
NPT83 Cell line MCF7 Homo sapiens IC50 = 12200.0 nM PMID[24953027]
NPT165 Cell line HeLa Homo sapiens IC50 = 59000.0 nM PMID[24953027]
NPT2488 Cell line MDA-MB-453 Homo sapiens IC50 = 34560.0 nM PMID[24953027]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 51120.0 nM PMID[24953027]
NPT306 Cell line PC-3 Homo sapiens IC50 = 17190.0 nM PMID[24953027]
NPT139 Cell line HT-29 Homo sapiens IC50 = 26200.0 nM PMID[24953027]
NPT660 Cell line SW480 Homo sapiens IC50 = 12000.0 nM PMID[24828199]
NPT660 Cell line SW480 Homo sapiens IC50 = 7300.0 nM PMID[24828199]
NPT323 Cell line SW-620 Homo sapiens IC50 = 7700.0 nM PMID[24828199]
NPT323 Cell line SW-620 Homo sapiens IC50 = 7400.0 nM PMID[24828199]
NPT393 Cell line HCT-116 Homo sapiens IC50 = 20000.0 nM PMID[24828199]
NPT323 Cell line SW-620 Homo sapiens FC = 1.68 n.a. PMID[24828199]
NPT165 Cell line HeLa Homo sapiens IC50 = 25500.0 nM PMID[24913712]
NPT2393 Cell line SAS Homo sapiens IC50 = 3000.0 nM PMID[24913712]
NPT81 Cell line A549 Homo sapiens IC50 = 3000.0 nM PMID[26706169]
NPT83 Cell line MCF7 Homo sapiens IC50 = 3000.0 nM PMID[26706169]
NPT170 Cell line SK-MEL-28 Homo sapiens IC50 = 5000.0 nM PMID[26706169]
NPT81 Cell line A549 Homo sapiens MNCC <= 2.0 uM PMID[28359791]
NPT82 Cell line MDA-MB-231 Homo sapiens GI = 32.8 % PMID[28558333]
NPT65 Cell line HepG2 Homo sapiens GI = 41.0 % PMID[28558333]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 14230.0 nM PMID[28558333]
NPT81 Cell line A549 Homo sapiens IC50 = 12400.0 nM PMID[28558333]
NPT65 Cell line HepG2 Homo sapiens IC50 = 10660.0 nM PMID[28558333]
NPT81 Cell line A549 Homo sapiens FC = 1.34 n.a. PMID[29772386]
NPT1527 Cell line WRL68 Homo sapiens IC50 = 15360.0 nM PMID[29772386]
NPT393 Cell line HCT-116 Homo sapiens IC50 = 9800.0 nM PMID[29772386]
NPT81 Cell line A549 Homo sapiens IC50 = 8900.0 nM PMID[29772386]
NPT65 Cell line HepG2 Homo sapiens IC50 = 9170.0 nM PMID[29772386]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 6500.0 nM PMID[29772386]
NPT81 Cell line A549 Homo sapiens GI = 60.7 % PMID[29772386]
NPT65 Cell line HepG2 Homo sapiens GI = 58.9 % PMID[29772386]
NPT82 Cell line MDA-MB-231 Homo sapiens GI = 73.8 % PMID[29772386]
NPT1374 Cell line WI-38 Homo sapiens IC50 = 26710.0 nM PMID[30007564]
NPT116 Cell line HL-60 Homo sapiens IC50 = 3670.0 nM PMID[30007564]
NPT116 Cell line HL-60 Homo sapiens IC50 = 8250.0 nM PMID[30007564]
NPT1970 Cell line THP-1 Homo sapiens IC50 = 1100.0 nM PMID[31563013]
NPT2103 Cell line MONO-MAC-6 Homo sapiens IC50 = 2600.0 nM PMID[31563013]
NPT116 Cell line HL-60 Homo sapiens IC50 = 1100.0 nM PMID[31563013]
NPT2404 Cell line SW982 Homo sapiens IC50 = 3600.0 nM PMID[31563013]
NPT15 Cell line Jurkat Homo sapiens IC50 = 950.0 nM PMID[31563013]
NPT466 Cell line U-937 Homo sapiens IC50 = 2400.0 nM PMID[31563013]
NPT83 Cell line MCF7 Homo sapiens IC50 = 4100.0 nM PMID[31563013]
NPT4246 Cell line LS174T Homo sapiens IC50 = 9900.0 nM PMID[31563013]
NPT81 Cell line A549 Homo sapiens IC50 = 7200.0 nM PMID[31563013]
NPT927 Cell line PBMC Homo sapiens IC50 = 2700.0 nM PMID[31563013]
NPT83 Cell line MCF7 Homo sapiens IC50 = 3500.0 nM PMID[30810041]
NPT83 Cell line MCF7 Homo sapiens Activity = 20.0 % PMID[30810041]
NPT784 Cell line MDA-MB-468 Homo sapiens Activity = 25.0 % PMID[30810041]
NPT784 Cell line MDA-MB-468 Homo sapiens Activity = 35.0 % PMID[30810041]
NPT784 Cell line MDA-MB-468 Homo sapiens Activity = 20.0 % PMID[30810041]
NPT845 Cell line BT-474 Homo sapiens Activity = 15.0 % PMID[30810041]
NPT83 Cell line MCF7 Homo sapiens Activity = 10.0 % PMID[30810041]
NPT83 Cell line MCF7 Homo sapiens CI = 0.9 n.a. PMID[30810041]
NPT845 Cell line BT-474 Homo sapiens CI = 0.6 n.a. PMID[30810041]
NPT784 Cell line MDA-MB-468 Homo sapiens CI = 0.5 n.a. PMID[30810041]
NPT71 Cell line HEK293 Homo sapiens Activity = 92.0 % PMID[33631073]
NPT306 Cell line PC-3 Homo sapiens IC50 = 17200.0 nM PMID[36858050]
NPT83 Cell line MCF7 Homo sapiens IC50 = 3500.0 nM PMID[36846377]
NPT83 Cell line MCF7 Homo sapiens IC50 = 3500.0 nM PMID[33234343]
NPT165 Cell line HeLa Homo sapiens IC50 = 59000.0 nM PMID[36858050]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 51100.0 nM PMID[36858050]
NPT461 Cell line PANC-1 Homo sapiens PC50 = 1.54 uM PMID[37257133]
NPT659 Cell line SMMC-7721 Homo sapiens IC50 = 2430.0 nM PMID[34669417]
NPT139 Cell line HT-29 Homo sapiens IC50 = 26200.0 nM PMID[36858050]
NPT2488 Cell line MDA-MB-453 Homo sapiens IC50 = 34500.0 nM PMID[36858050]
NPT659 Cell line SMMC-7721 Homo sapiens IC50 = 5410.0 nM PMID[34669417]
NPT83 Cell line MCF7 Homo sapiens IC50 = 12200.0 nM PMID[36858050]
NPT461 Cell line PANC-1 Homo sapiens IC50 = 23700.0 nM PMID[37257133]
NPT1773 Cell line ME-180 Homo sapiens IC50 = 43400.0 nM PMID[36858050]
NPT659 Cell line SMMC-7721 Homo sapiens IC50 = 36050.0 nM PMID[34669417]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 4400.0 nM PMID[33234343]
NPT91 Cell line KB Homo sapiens IC50 = 9830.0 nM PMID[33766765]
NPT165 Cell line HeLa Homo sapiens IC50 = 10200.0 nM PMID[33766765]
NPT729 Organism Micrococcus luteus Micrococcus luteus IC50 = 80.0 ug.mL-1 PMID[15270571]
NPT729 Organism Micrococcus luteus Micrococcus luteus Activity = 600.0 ug ml-1 PMID[15270571]
NPT21 Organism Aspergillus niger Aspergillus niger IC50 = 20.0 ug.mL-1 PMID[15270571]
NPT21 Organism Aspergillus niger Aspergillus niger Activity = 400.0 ug ml-1 PMID[15270571]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 270.0 nM PMID[19299148]
NPT1499 Organism Erwinia amylovora Erwinia amylovora MIC = 100000.0 nM PMID[23163769]
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]
NPT28438 Unchecked Unchecked n.a. Activity = 100.0 % PMID[33631073]
NPT28833 No target No relevant target n.a. Activity = -0.346 mV PMID[33766765]
NPT28438 Unchecked Unchecked n.a. IC50 = 7500.0 nM PMID[34669417]
NPT28438 Unchecked Unchecked n.a. IC50 = 9000.0 nM PMID[34669417]
NPT28438 Unchecked Unchecked n.a. Inhibition n.a. n.a. % PMID[33890470]
NPT28438 Unchecked Unchecked n.a. Ratio = 15.4 n.a. PMID[37257133]
NPT1381 Organism Aedes aegypti Aedes aegypti Activity = 3.0 ug ml-1 PMID[10757739]
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis IC50 = 300.0 ug.mL-1 PMID[15270571]
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis Activity > 1000.0 ug ml-1 PMID[15270571]
NPT1513 Organism Mycobacterium avium Mycobacterium avium IC50 = 600.0 ug.mL-1 PMID[15270571]
NPT1513 Organism Mycobacterium avium Mycobacterium avium Activity > 1000.0 ug ml-1 PMID[15270571]
NPT20 Organism Candida albicans Candida albicans IC50 = 9.0 ug.mL-1 PMID[15270571]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IC50 = 10.0 ug.mL-1 PMID[15270571]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Activity = 40.0 ug ml-1 PMID[15270571]
NPT20 Organism Candida albicans Candida albicans Activity > 1000.0 ug ml-1 PMID[15270571]
NPT1381 Organism Aedes aegypti Aedes aegypti Activity = 100.0 % PMID[20347303]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. EC50 = 800.0 nM PMID[22019229]
NPT2747 Organism Achaea janata Achaea janata ED50 = 23.97 microg/cm2 DOI[10.1007/s00044-011-9559-7]
NPT1175 Organism Spodoptera litura Spodoptera litura ED50 = 43.71 microg/cm2 DOI[10.1007/s00044-011-9559-7]
NPT2747 Organism Achaea janata Achaea janata Activity = 35.69 % PMID[19530696]
NPT1175 Organism Spodoptera litura Spodoptera litura Activity = 26.0 % PMID[19530696]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 = 43400.0 nM PMID[24953027]
NPT20 Organism Candida albicans Candida albicans IZ = 12.0 mm PMID[24913712]
NPT20 Organism Candida albicans Candida albicans MIC = 125.0 ug.mL-1 PMID[24913712]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 4.0 ug.mL-1 PMID[25264074]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 32.0 ug.mL-1 PMID[25264074]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 128.0 ug.mL-1 PMID[25264074]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 = 4000.0 nM PMID[26706169]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 = 1000.0 nM PMID[26706169]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 = 5000.0 nM PMID[26706169]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 1380.0 nM PMID[28521262]
NPT23852 Cell line HK-2 Homo sapiens IC50 = 23580.0 nM PMID[29772386]
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei ED50 = 1.5 uM PMID[11170645]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Ratio >= 4.0 n.a. PMID[12502328]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MBC = 50.0 ug ml-1 PMID[12502328]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 12.5 ug.mL-1 PMID[12502328]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MBC = 100.0 ug ml-1 PMID[12502328]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 25.0 ug.mL-1 PMID[12502328]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MBC = 25.0 ug ml-1 PMID[12502328]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 3.13 ug.mL-1 PMID[12502328]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis Ratio >= 4.0 n.a. PMID[12502328]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IC50 = 100.0 ug.mL-1 PMID[15270571]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 600.0 ug ml-1 PMID[15270571]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans IC50 = 20.0 ug.mL-1 PMID[15270571]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans Activity = 40.0 ug ml-1 PMID[15270571]
NPT1365 Organism Trichoplusia ni Trichoplusia ni Activity = 12.7 mg DOI[10.1016/j.cropro.2011.09.009]
NPT1365 Organism Trichoplusia ni Trichoplusia ni Activity = 3.5 cm2 DOI[10.1016/j.cropro.2011.09.009]
NPT1365 Organism Trichoplusia ni Trichoplusia ni DC50 = 3.3 microg/cm2 DOI[10.1016/j.cropro.2011.09.009]
NPT1365 Organism Trichoplusia ni Trichoplusia ni FDI = 100.0 % DOI[10.1016/j.cropro.2011.09.009]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 12.0 mm PMID[24913712]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 125.0 ug.mL-1 PMID[24913712]
NPT21774 Protein complex HSP60/HSP10 Homo sapiens IC50 = 6300.0 nM PMID[30852084]
NPT23853 Cell line MCF7/PTX Homo sapiens Activity = 20.0 % PMID[30810041]
NPT23853 Cell line MCF7/PTX Homo sapiens IC50 = 3500.0 nM PMID[30810041]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus Activity = 96.0 % PMID[33631073]
NPT19 Organism Escherichia coli Escherichia coli MIC = 128.0 ug.mL-1 PMID[38283226]
NPT2 Others Unspecified n.a. IC50 = 38000.0 nM PMID[10762041]
NPT2 Others Unspecified n.a. IC50 = 2400.0 nM PMID[2033589]
NPT1531 Organism Enterococcus faecium Enterococcus faecium MBC = 50.0 ug ml-1 PMID[12502328]
NPT1531 Organism Enterococcus faecium Enterococcus faecium MIC = 12.5 ug.mL-1 PMID[12502328]
NPT1531 Organism Enterococcus faecium Enterococcus faecium Ratio >= 4.0 n.a. PMID[12502328]
NPT2 Others Unspecified n.a. Potency = 2511.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 5011.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 15848.9 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency = 14125.4 nM PubChem BioAssay data set
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 42.3 ug.mL-1 DOI[10.1007/s00044-013-0485-8]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 40.3 ug.mL-1 DOI[10.1007/s00044-013-0485-8]
NPT2 Others Unspecified n.a. Potency n.a. 3162.3 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 3981.1 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 3548.1 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Inhibition = 50.0 % PMID[24828199]
NPT2 Others Unspecified n.a. Inhibition = 33.0 % PMID[24828199]
NPT2 Others Unspecified n.a. Inhibition = 20.0 % PMID[24828199]
NPT2 Others Unspecified n.a. Potency n.a. 8912.5 nM PubChem BioAssay data set
NPT21772 Protein complex GroEL/GroES Escherichia coli IC50 = 290.0 nM PMID[30852084]
NPT21772 Protein complex GroEL/GroES Escherichia coli IC50 = 3800.0 nM PMID[30852084]
NPT21772 Protein complex GroEL/GroES Escherichia coli Inhibition = 87.0 % PMID[30852084]
NPT21772 Protein complex GroEL/GroES Escherichia coli Inhibition = 92.0 % PMID[30852084]

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus FC > 3.0 n.a. PMID[23742275]
NPT32 Organism Mus musculus Mus musculus Activity = 77.0 % PMID[23742275]
NPT32 Organism Mus musculus Mus musculus Activity = 0.3 % PMID[23742275]
NPT2747 Organism Achaea janata Achaea janata mortality < 20.0 % PMID[19530696]
NPT1175 Organism Spodoptera litura Spodoptera litura mortality < 20.0 % PMID[19530696]
NPT1365 Organism Trichoplusia ni Trichoplusia ni mortality = 7.0 % DOI[10.1016/j.cropro.2011.09.009]





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference
- Spodoptera litura LC50 = 335.52 microg/cm2 PMID[19530696]
- Aedes aegypti LC50 = 5.43 ug.mL-1 PMID[20347303]
- Aedes aegypti LC90 = 6.56 ug ml-1 PMID[20347303]
- Achaea janata LC50 = 252.52 microg/cm2 PMID[19530696]

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC285829 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8056 Intermediate Similarity NPC206778
0.6667 Remote Similarity NPC609532
0.6458 Remote Similarity NPC34414
0.641 Remote Similarity NPC117609
0.6 Remote Similarity NPC55949
0.5946 Remote Similarity NPC108288
0.5854 Remote Similarity NPC310540
0.5854 Remote Similarity NPC244699
0.5854 Remote Similarity NPC58685
0.5556 Remote Similarity NPC43945
0.5476 Remote Similarity NPC600470
0.5455 Remote Similarity NPC481949
0.5455 Remote Similarity NPC237225
0.5455 Remote Similarity NPC238108
0.5366 Remote Similarity NPC486398
0.5227 Remote Similarity NPC165257
0.5116 Remote Similarity NPC602595

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC285829 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.5946 Remote Similarity NPD405 Clinical (unspecified phase)
0.5556 Remote Similarity NPD650 Phase 4

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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