Natural Product: NPC93241

Natural Product IDNPC93241
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Tanshinone I
IUPAC Name 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms Tanshinone I
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL363535
PubChem CID 114917
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001551] Diterpenoids
          • [CHEMONTID:0002548] Tanshinones, isotanshinones, and derivatives

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 AIGAZQPHXLWMOJ-UHFFFAOYSA-N
Standard InCHI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
SMILES Cc1cccc2c1ccc1-c3c(c(C)co3)C(=O)C(=O)c21

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   276.08 Volume:   288.301
?
Van der Waals volume.
Dense:   0.958 LogP:   3.497
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   3.165
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -5.055
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   0.0 Rigid Bonds:   22.0
TPSA:   47.28
?
Topological Polar Surface Area.
 H-Bond Acceptor:   3.0
H-Bond Donor:   0.0 Rings:   4.0
Heavy Atoms:   3.0

MedChem Properties

QED Drug-Likeness Score:   0.581 GASA:   1.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   2.572 Fsp3:   0.111
MCE-18:   44.0
?
MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.
 Lipinski Rule-of-5:   Rejected
Pfizer Rule:   Accepted GSK Rule:   Rejected
Golden Triangle Rule:   Rejected BMS Rule:   0
Chelating Alert:   0 PAINS Alert:   1
Colloidal aggregators:   0.643 Fluc inhibitor:   0.881
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.811
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.828
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.503 Promiscuous compounds:   0.081

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -4.352 MDCK Permeability:   -4.531
Pgp-inhibitor:   0.985 Pgp-substrate:   0.001
PAMPA:   0.18
?
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):   0.387
20% Bioavailability (F20%):   0.035 30% Bioavailability (F30%):   0.748
50% Bioavailability (F50%):   0.417

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.001 MRP1:   0.643
Plasma Protein Binding (PPB):   98.988% Volume Distribution (VD):   0.042
Fu: 0.577%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.915
OATP1B3 inhibitor:   0.989 BCRP inhibitor:   0.001
BSEP inhibitor:   0.999

ADMET: Metabolism

CYP1A2-inhibitor:   0.965 CYP1A2-substrate:   0.994
CYP2C19-inhibitor:   0.325 CYP2C19-substrate:   0.993
CYP2C9-inhibitor:   0.029 CYP2C9-substrate:   0.957
CYP2D6-inhibitor:   0.019 CYP2D6-substrate:   0.613
CYP3A4-inhibitor:   0.013 CYP3A4-substrate:   0.772
CYP2B6-substrate:   0.004 CYP2C8-inhibitor:   0.993
HLM stability:   0.951
?
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):  4.996 Half-life (T1/2):  0.681

ADMET: Toxicity

hERG Blockers:  0.126 hERG Blockers (10um):  0.419
Human Hepatotoxicity (H-HT):  0.835 Drug-induced Liver Injury (DILI):  0.986
AMES Toxicity:  0.933 Rat Oral Acute Toxicity:  0.722
Maximum Recommended Daily Dose:  0.805 Skin Sensitization:  0.862
Carcinogencity:  0.94 Eye Corrosion:  0.004
Eye Irritation:  0.923 Respiratory Toxicity:  0.644
Drug-induced Neurotoxicity:  0.749 Ototoxicity:  0.45
Hematotoxicity:  0.9 Drug-induced Nephrotoxicity:  0.746
Genotoxicity:  0.981 RPMI-8226 Immunitoxicity:  0.203
A549 Cytotoxicity:  0.421 Hek293 Cytotoxicity:  0.597
BCF:   1.485
?
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:   4.877
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   5.983
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   5.87
?
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
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[ 17014425]
NPO64813 Panax ginseng + Paecilomyces sp. symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 19403293]
NPO64813 Panax ginseng + Paecilomyces sp. symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 21953905]
NPO64764 Salvia miltiorrhiza + Trichoderma atroviride symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 22035769]
NPO64757 Salvia miltiorrhiza + Alternaria sp. symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 26887231]
NPO64798 Salvia miltiorrhiza + Phoma glomerata symbiont Species n.a. n.a. n.a. n.a. n.a. PMID[ 26979309]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1002/bab.1236]
NPO16750 Salvia castanea Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s00709-015-0790-9]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. stem n.a. DOI[10.1016/0031-9422(86)88033-5]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. leaf n.a. DOI[10.1016/0031-9422(86)88033-5]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.indcrop.2010.09.006]
NPO22175 Perovskia abrotanoides Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.indcrop.2015.01.015]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jarmap.2018.11.004]
NPO64886 Salvia spp. + Emericella foeniculicola symbiont Species n.a. n.a. n.a. n.a. n.a. DOI[10.1016/j.procbio.2011.07.012]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota whole plant n.a. n.a. DOI[10.1016/j.tetlet.2016.12.029]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. root n.a. PMID[11374966]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[11473439]
NPO22175 Perovskia abrotanoides Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[11720520]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[12141863]
NPO25701 Amentotaxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. PMID[12880325]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[1567426]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[16038550]
NPO25813 Salvia przewalskii Species Lamiaceae Eukaryota n.a. whole plant n.a. PMID[17217287]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[17583950]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[18855446]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[20455578]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[20515057]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[21775156]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[22264035]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. root n.a. PMID[22784551]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23286284]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[24108414]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. root n.a. PMID[25068578]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[27128895]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[27569393]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29185738]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota Resinous Wood n.a. n.a. PMID[29227647]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30351923]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. root n.a. PMID[3655791]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36982252]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[36987013]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[37570961]
NPO22175 Perovskia abrotanoides Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37770099]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[37836125]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38611827]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[38732062]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[38792158]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39147955]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota roots n.a. n.a. PMID[9834151]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28257 Dioscorea communis Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO415 Deguelia hatschbachii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25212 Ritterella rubra n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO25813 Salvia przewalskii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22016 Notholaena dealbata Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25701 Amentotaxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26049 Salvia digitaloides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4009 Allochromatium minutissimum Species Chromatiaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO23960 Artemisia siversiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27437 Camptothecium lutescens Species Brachytheciaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26223 Cladonia bellidiflora Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25868 Decachaeta ovatifolia n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO12476 Delphinium cyphoplectrum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26087 Euphorbia retusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10497 Hydrolithon reinboldii Species Corallinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26054 Palmaria palmata Species Palmariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6346 Phallusia fumigata Species Ascidiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26316 Pleurophycus gardneri Species Alariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO23417 Rhabdia lycioides n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO10155 Stauntonia obovatifoliola Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25974 Streptomyces lateritius Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO24740 Uvaria klaineana Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24988 Viburnum sieboldi Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8225 Salvia karabachensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11487 Senecio madagascariensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18449 Salvia yunnanensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22175 Perovskia abrotanoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16750 Salvia castanea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6321 Agathosma thymifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12800 Glycine falcata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22758 Picradeniopsis pringlei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14213 Salvia bulleyana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26049 Salvia digitaloides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25813.1 Salvia przewalskii var. mandarinorum Varieties Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18449 Salvia yunnanensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27947 Salvia flava Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16750 Salvia castanea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25701 Amentotaxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19925 Salvia sinica Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8225 Salvia karabachensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25813 Salvia przewalskii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2385 Salvia bowleyana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14213 Salvia bulleyana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25813 Salvia przewalskii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19925 Salvia sinica Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27947 Salvia flava Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28257 Dioscorea communis Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18449 Salvia yunnanensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26049 Salvia digitaloides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25813.1 Salvia przewalskii var. mandarinorum Varieties Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2385 Salvia bowleyana Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25701 Amentotaxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16750 Salvia castanea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8225 Salvia karabachensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24740 Uvaria klaineana Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30139 Salvia przewalskll Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8225 Salvia karabachensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26223 Cladonia bellidiflora Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23417 Rhabdia lycioides n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO6346 Phallusia fumigata Species Ascidiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25974 Streptomyces lateritius Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO415 Deguelia hatschbachii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24988 Viburnum sieboldi Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28189 Metzgeria pubescens Species Metzgeriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26049 Salvia digitaloides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4009 Allochromatium minutissimum Species Chromatiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO15394 Angelica decursiva Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14253 Bothriocline longipes Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22016 Notholaena dealbata Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26054 Palmaria palmata Species Palmariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19451 Salvia prionitis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24740 Uvaria klaineana Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22175 Perovskia abrotanoides Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25868 Decachaeta ovatifolia n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26087 Euphorbia retusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11003 Euphorbia sancta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28257 Dioscorea communis Species Dioscoreaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25701 Amentotaxus yunnanensis Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12476 Delphinium cyphoplectrum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25813 Salvia przewalskii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6321 Agathosma thymifolia Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO191 Amaranthus hybr Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10497 Hydrolithon reinboldii Species Corallinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11138 Veronicastrum sibiricum Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16750 Salvia castanea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8225 Salvia karabachensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12800 Glycine falcata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5743 Salvia miltiorrhiza Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23960 Artemisia siversiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11814 Asphodeline tenuior Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11985 Glycyrrhiza triphylla Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11487 Senecio madagascariensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27437 Camptothecium lutescens Species Brachytheciaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25212 Ritterella rubra n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO10155 Stauntonia obovatifoliola Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26316 Pleurophycus gardneri Species Alariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25779 Vicia sativa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13164 Iris hoogiana Species Iridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21137 Combretum indicum Species Combretaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22758 Picradeniopsis pringlei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14979 Salvia trijuga Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14822 Salvia sclarea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18449 Salvia yunnanensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27947 Salvia flava Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17494 Prunella vulgaris Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14558 Aquilaria sinensis Species Thymelaeaceae 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

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
NPT3 Individual protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 8912.5 nM PubChem BioAssay data set
NPT1254 Individual protein Streptokinase A Streptococcus pyogenes serotype M1 EC50 = 2753.0 nM PubChem BioAssay data set
NPT1254 Individual protein Streptokinase A Streptococcus pyogenes serotype M1 EC50 > 150000.0 nM PubChem BioAssay data set
NPT198 Individual protein Vitamin D receptor Homo sapiens Potency n.a. 63095.7 nM PubChem BioAssay data set
NPT135 Individual protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 15848.9 nM PubChem BioAssay data set
NPT199 Individual protein DNA polymerase kappa Homo sapiens Potency n.a. 79432.8 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 12995.3 nM PubChem BioAssay data set
NPT10 Individual protein Geminin Homo sapiens Potency n.a. 5173.5 nM PubChem BioAssay data set
NPT157 Individual protein Breast cancer type 1 susceptibility protein Homo sapiens Potency n.a. 3162.3 nM PubChem BioAssay data set
NPT11 Individual protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency n.a. 5623.4 nM PubChem BioAssay data set
NPT1043 Individual protein Glycoprotein hormones alpha chain Homo sapiens Potency n.a. 5011.9 nM PubChem BioAssay data set
NPT200 Individual protein SARS coronavirus 3C-like proteinase SARS coronavirus IC50 = 38700.0 nM PMID[22884354]
NPT200 Individual protein SARS coronavirus 3C-like proteinase SARS coronavirus IC50 = 8800.0 nM PMID[22884354]
NPT200 Individual protein SARS coronavirus 3C-like proteinase SARS coronavirus Ki = 13700.0 nM PMID[22884354]
NPT200 Individual protein SARS coronavirus 3C-like proteinase SARS coronavirus IC50 = 700.0 nM PMID[22884354]
NPT202 Individual protein Protease Human immunodeficiency virus 1 IC50 = 45900.0 nM PMID[22884354]
NPT200 Individual protein SARS coronavirus 3C-like proteinase SARS coronavirus IC50 = 11500.0 nM PMID[22884354]
NPT144 Individual protein Telomerase reverse transcriptase Homo sapiens Inhibition = 65.0 % PMID[22044621]
NPT203 Individual protein Carboxylesterase 2 Homo sapiens Inhibition = 68.7 % PMID[23286284]
NPT204 Individual protein Acetylcholinesterase Homo sapiens Ki > 100000.0 nM PMID[23286284]
NPT203 Individual protein Carboxylesterase 2 Homo sapiens Ki = 1410.0 nM PMID[23286284]
NPT203 Individual protein Carboxylesterase 2 Homo sapiens Ki = 14550.0 nM PMID[23286284]
NPT166 Individual protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki = 26250.0 nM PMID[23286284]
NPT160 Individual protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 6309.6 nM PubChem BioAssay data set
NPT205 Individual protein Protein-tyrosine phosphatase 1C Homo sapiens IC50 = 1970.0 nM PMID[23957426]
NPT206 Individual protein Protein-tyrosine phosphatase 2C Homo sapiens IC50 = 2570.0 nM PMID[23957426]
NPT204 Individual protein Acetylcholinesterase Homo sapiens IC50 > 50000.0 nM PMID[24900610]
NPT3000 Individual protein Monoglyceride lipase Homo sapiens Inhibition = 58.0 % DOI[10.1039/C4MD00186A]
NPT3000 Individual protein Monoglyceride lipase Homo sapiens Inhibition = 12.0 % DOI[10.1039/C4MD00186A]
NPT3000 Individual protein Monoglyceride lipase Homo sapiens Inhibition = 15.0 % DOI[10.1039/C4MD00186A]
NPT3000 Individual protein Monoglyceride lipase Homo sapiens Inhibition = 31.0 % DOI[10.1039/C4MD00186A]
NPT50 Individual protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 11220.2 nM PubChem BioAssay data set
NPT55 Individual protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 1255.9 nM PubChem BioAssay data set
NPT531 Individual protein Nuclear receptor ROR-gamma Mus musculus Potency = 10000.0 nM PubChem BioAssay data set
NPT58 Individual protein Bloom syndrome protein Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT803 Individual protein Flap endonuclease 1 Homo sapiens Potency n.a. 10000.0 nM PubChem BioAssay data set
NPT9 Individual protein DNA polymerase eta Homo sapiens Potency n.a. 28183.8 nM PubChem BioAssay data set
NPT1123 Protein complex EZH2/SUZ12/EED complex Homo sapiens IC50 = 8900.0 nM PMID[24767850]
NPT54 Individual protein Nonstructural protein 1 Influenza A virus Potency = 1412.5 nM PubChem BioAssay data set
NPT7 Individual protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 39810.7 nM PubChem BioAssay data set
NPT484 Individual protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 10691.0 nM PubChem BioAssay data set
NPT68 Individual protein Aldose reductase Rattus norvegicus IC50 = 10000.0 nM DOI[10.1007/s00044-011-9681-6]
NPT444 Individual protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 28183.8 nM PubChem BioAssay data set
NPT831 Individual protein Serine/threonine-protein kinase PLK1 Homo sapiens Potency n.a. 26679.5 nM PubChem BioAssay data set
NPT446 Individual protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency n.a. 79432.8 nM PubChem BioAssay data set
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 3.398 % DOI[10.6019/CHEMBL4495564]
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = 11.2 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = 98.4 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT21762 Single protein Lysine-specific histone demethylase 1 Homo sapiens IC50 = 16450.0 nM PMID[33581557]
NPT21762 Single protein Lysine-specific histone demethylase 1 Homo sapiens IC50 = 16450.0 nM PMID[35101649]
NPT692 Individual protein Histone deacetylase 6 Homo sapiens Inhibition = 93.88 % HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692 Individual protein Histone deacetylase 6 Homo sapiens IC50 = 2149.0 nM HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 IC50 = 2210.0 nM PMID[35620927]
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 1995.3 nM PubChem BioAssay data set
NPT51 Individual protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PubChem BioAssay data set
NPT59 Individual protein DNA polymerase beta Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT63 Individual protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT8 Individual protein DNA polymerase iota Homo sapiens Potency n.a. 6309.6 nM PubChem BioAssay data set
NPT478 Individual protein Ataxin-2 Homo sapiens Potency n.a. 10000.0 nM PubChem BioAssay data set
NPT755 Individual protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency n.a. 89125.1 nM PubChem BioAssay data set
NPT668 Individual protein P-glycoprotein 1 Homo sapiens Inhibition = 50.0 % PMID[20455578]
NPT532 Individual protein Lysine-specific demethylase 4A Homo sapiens Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT539 Individual protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 2511.9 nM PubChem BioAssay data set
NPT5 Individual protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 3162.3 nM PubChem BioAssay data set
NPT64 Individual protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 29081.0 nM PubChem BioAssay data set

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT83 Cell line MCF7 Homo sapiens ED50 = 0.82 ug ml-1 PMID[15509181]
NPT82 Cell line MDA-MB-231 Homo sapiens ED50 = 0.75 ug ml-1 PMID[15509181]
NPT196 Cell line AGS Homo sapiens IC50 > 50000.0 nM PMID[17583950]
NPT65 Cell line HepG2 Homo sapiens EC50 = 6300.0 nM PMID[20455578]
NPT65 Cell line HepG2 Homo sapiens EC50 > 10000.0 nM PMID[20455578]
NPT783 Cell line MIA PaCa-2 Homo sapiens IC50 = 10500.0 nM PMID[21775156]
NPT933 Cell line U373 MG Homo sapiens FC = 3.9 n.a. PMID[23286284]
NPT91 Cell line KB Homo sapiens IC50 = 5870.0 nM PMID[29294282]
NPT393 Cell line HCT-116 Homo sapiens Activity = 3.81 % PMID[29294282]
NPT393 Cell line HCT-116 Homo sapiens Activity = 5.46 % PMID[29294282]
NPT393 Cell line HCT-116 Homo sapiens Activity = 4.24 % PMID[29294282]
NPT393 Cell line HCT-116 Homo sapiens Activity = 7.11 % PMID[29294282]
NPT83 Cell line MCF7 Homo sapiens IC50 = 7927.0 nM PMID[33751939]
NPT82 Cell line MDA-MB-231 Homo sapiens IC50 = 7962.0 nM PMID[33751939]
NPT83 Cell line MCF7 Homo sapiens Activity = 14.3 % PMID[33751939]
NPT83 Cell line MCF7 Homo sapiens Activity = 0.91 % PMID[33751939]
NPT83 Cell line MCF7 Homo sapiens Activity = 3.63 % PMID[33751939]
NPT82 Cell line MDA-MB-231 Homo sapiens Activity = 1.44 % PMID[33751939]
NPT82 Cell line MDA-MB-231 Homo sapiens Activity = 0.18 % PMID[33751939]
NPT82 Cell line MDA-MB-231 Homo sapiens Activity = 3.56 % PMID[33751939]
NPT83 Cell line MCF7 Homo sapiens Ratio = 0.61 n.a. PMID[33751939]
NPT174 Organism Streptococcus Streptococcus EC50 = 7626.0 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 18526.0 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 11689.1 nM PubChem BioAssay data set
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -3.0 % DOI[10.21203/rs.3.rs-23951/v1]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.08 % DOI[10.6019/CHEMBL4495565]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 EC50 = 2260.0 nM PMID[35620927]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. IC50 > 50000.0 nM PMID[17583950]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. EC50 > 10000.0 nM PMID[20455578]
NPT1252 Organism Streptococcus sp. 'group A' Streptococcus sp. 'group A' EC50 = 4649.0 nM PubChem BioAssay data set
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 35481.3 nM PubChem BioAssay data set
NPT22224 Cell line Vero C1008 Chlorocebus sabaeus CC50 > 200000.0 nM PMID[35620927]
NPT29108 Cell line Peritoneal macrophage Mus musculus Activity = 69.0 % PMID[36786612]
NPT29108 Cell line Peritoneal macrophage Mus musculus Activity = 55.0 % PMID[36786612]
NPT29108 Cell line Peritoneal macrophage Mus musculus Activity n.a. n.a. n.a. PMID[36786612]
NPT21802 Protein family Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha Homo sapiens IC50 = 12500.0 nM PMID[17583950]
NPT21802 Protein family Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha Homo sapiens IC50 = 8510.0 nM PMID[17583950]
NPT2 Others Unspecified n.a. IC50 = 336.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. EC50 = 78757.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. EC50 > 80000.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. IC50 = 2800.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. IC50 = 3910.0 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. IC50 = 102700.0 nM PMID[22884354]
NPT2 Others Unspecified n.a. Potency n.a. 2818.4 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 7079.5 nM PubChem BioAssay data set
NPT2 Others Unspecified n.a. Potency n.a. 10000.0 nM PubChem BioAssay data set

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus Activity = 30.6 % PMID[35489224]





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference
Homo sapiens Liver T1/2 = 0.1075 hr PMID[29294282]
Rattus norvegicus Liver T1/2 = 0.04183 hr PMID[29294282]
Mus musculus Liver CL = 65.6 mL.min-1.g-1 PMID[36786612]
Mus musculus Liver T1/2 = 0.3517 hr PMID[36786612]
Homo sapiens Liver T1/2 = 0.0795 hr PMID[36786612]
Homo sapiens Liver CL = 290.0 mL.min-1.g-1 PMID[36786612]





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

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 NPC93241 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
0.6 Remote Similarity NPC27798

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC93241 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
NPD

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