Natural Product: NPC101219

Natural Product IDNPC101219
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 MVLVMROFTAUDAG-UHFFFAOYSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 8122
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0000324] Fatty acid esters

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 MVLVMROFTAUDAG-UHFFFAOYSA-N
Standard InCHI InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
SMILES CCCCCCCCCCCCCCCCCC(=O)OCC

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   312.3 Volume:   369.42
?
Van der Waals volume.
Dense:   0.845 LogP:   7.314
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   4.272
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -7.112
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   18.0 Rigid Bonds:   1.0
TPSA:   26.3
?
Topological Polar Surface Area.
 H-Bond Acceptor:   2.0
H-Bond Donor:   0.0 Rings:   0.0
Heavy Atoms:   2.0

MedChem Properties

QED Drug-Likeness Score:   0.218 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   1.78 Fsp3:   0.95
MCE-18:   0.0
?
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:   Accepted
Golden Triangle Rule:   Rejected BMS Rule:   1
Chelating Alert:   0 PAINS Alert:   0
Colloidal aggregators:   0.354 Fluc inhibitor:   0.075
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.002
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.002
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.996 Promiscuous compounds:   0.185

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -5.058 MDCK Permeability:   -4.791
Pgp-inhibitor:   0.009 Pgp-substrate:   0.019
PAMPA:   0.0
?
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):   0.433
20% Bioavailability (F20%):   0.965 30% Bioavailability (F30%):   0.988
50% Bioavailability (F50%):   0.969

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.006 MRP1:   0.997
Plasma Protein Binding (PPB):   98.817% Volume Distribution (VD):   0.961
Fu: 1.281%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.104
OATP1B3 inhibitor:   1.0 BCRP inhibitor:   0.738
BSEP inhibitor:   0.995

ADMET: Metabolism

CYP1A2-inhibitor:   0.001 CYP1A2-substrate:   1.0
CYP2C19-inhibitor:   0.081 CYP2C19-substrate:   0.965
CYP2C9-inhibitor:   0.292 CYP2C9-substrate:   0.194
CYP2D6-inhibitor:   0.04 CYP2D6-substrate:   0.741
CYP3A4-inhibitor:   0.006 CYP3A4-substrate:   1.0
CYP2B6-substrate:   0.951 CYP2C8-inhibitor:   1.0
HLM stability:   0.816
?
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):  5.308 Half-life (T1/2):  0.734

ADMET: Toxicity

hERG Blockers:  0.427 hERG Blockers (10um):  0.838
Human Hepatotoxicity (H-HT):  0.289 Drug-induced Liver Injury (DILI):  0.139
AMES Toxicity:  0.037 Rat Oral Acute Toxicity:  0.075
Maximum Recommended Daily Dose:  0.128 Skin Sensitization:  0.977
Carcinogencity:  0.366 Eye Corrosion:  0.987
Eye Irritation:  0.998 Respiratory Toxicity:  0.871
Drug-induced Neurotoxicity:  0.013 Ototoxicity:  0.113
Hematotoxicity:  0.122 Drug-induced Nephrotoxicity:  0.122
Genotoxicity:  0.0 RPMI-8226 Immunitoxicity:  0.033
A549 Cytotoxicity:  0.232 Hek293 Cytotoxicity:  0.063
BCF:   0.986
?
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:   4.862
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   6.123
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   5.289
?
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
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. seed n.a. DOI[10.1016/S0031-9422(00)97029-8]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Boghar, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Bougtob, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Djemaa Ouled Chikh, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Maarif, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Metlili, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Mougheul, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Oued Nougued, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Ouled Ziad, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Tidda, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Boghar, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Bougtob, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Djemaa Ouled Chikh, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Maarif, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Metlili, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Mougheul, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Oued Nougued, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Ouled Ziad, Algeria DOI[10.2139/ssrn.4105036]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Tidda, Algeria DOI[10.2139/ssrn.4105036]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. Brazilian n.a. PMID[15387656]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. ripe fruit n.a. PMID[16205005]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota seeds n.a. n.a. PMID[18603435]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota Seeds n.a. n.a. PMID[20469887]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. PMID[20815207]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. bark n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[22207282]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[23806866]
NPO28265 Morus alba Species Moraceae Eukaryota root bark University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic 2011-APR PMID[24901948]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. Konya, Turkey 2007-APR PMID[24901948]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25340465]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. leaf n.a. PMID[25340465]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25577087]
NPO28265 Morus alba Species Moraceae Eukaryota leaves Chungbuk, Korea n.a. PMID[25935644]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[25981820]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. latex n.a. PMID[27294120]
NPO11695 Petasites hybridus Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[30600899]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[30827604]
NPO28265 Morus alba Species Moraceae Eukaryota Root barks n.a. n.a. PMID[3097265]
NPO2444 Limnocitrus littoralis n.a. n.a. n.a. n.a. n.a. n.a. PMID[31429309]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[32141299]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Fruits n.a. n.a. PMID[33253570]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Leaves Beni Mellal, Morocco Between 2016-Sep and 2016-Oct PMID[35056798]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Seeds Beni Mellal, Morocco Between 2016-Sep and 2016-Oct PMID[35056798]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota Roots Beni Mellal, Morocco Between 2016-Sep and 2016-Oct PMID[35056798]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. Beni Mellal, Morocco Between 2016-Sep and 2016-Oct PMID[35056798]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[36362399]
NPO53070 Centrosema coriaceum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[36479817]
NPO6065 Brassica carinata Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[36599374]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Seeds n.a. n.a. PMID[3701342]
NPO47617 Echinops polyceras Genus Asteraceae Eukaryota n.a. n.a. n.a. PMID[37241978]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[37331322]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[37656744]
NPO21084 Nymphaea caerulea Species Nymphaeaceae Eukaryota n.a. n.a. n.a. PMID[37894493]
NPO53657 Tanacetum fruticulosum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[38417281]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[38719900]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21084 Nymphaea caerulea Species Nymphaeaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11695 Petasites hybridus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6065 Brassica carinata Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8108.1 Citrullus lanatus subsp. vulgaris Subspecies Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21084 Nymphaea caerulea Species Nymphaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO31073 Ligusticum chuanxiong Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2345 Coriandrum sativum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21707 Trichosanthes kirilowii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6065 Brassica carinata Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26277 Euphorbia hirta Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2444 Limnocitrus littoralis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO21084 Nymphaea caerulea Species Nymphaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11695 Petasites hybridus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18932.1 Melia azedarach var. toosendan Varieties Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2345 Coriandrum sativum Species Apiaceae 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
NPO11695 Petasites hybridus Oil n.a. 0.05 n.a. n.a. % PMID[30600899]
NPO21084 Nymphaea caerulea n.a. n.a. 1.16 n.a. n.a. % PMID[37894493]
NPO21084 Nymphaea caerulea n.a. n.a. 1.42 n.a. n.a. % PMID[37894493]
NPO21084 Nymphaea caerulea n.a. n.a. 1.01 n.a. n.a. % PMID[37894493]
NPO21084 Nymphaea caerulea n.a. n.a. 2.75 n.a. n.a. % PMID[37894493]
NPO21084 Nymphaea caerulea n.a. n.a. 1.09 n.a. n.a. % PMID[37894493]
NPO21084 Nymphaea caerulea n.a. n.a. 1.45 n.a. n.a. % PMID[37894493]
NPO2345 Coriandrum sativum Raw Fruit 29.4 4.2 54.6 mg/100g Database [DUKE]
NPO2444 Limnocitrus littoralis Oil n.a. 3.2 n.a. n.a. % PMID[31429309]
NPO42044 Anredera scandens n.a. Seeds 6 n.a. n.a. mg/g of DW PMID[35056798]
NPO42044 Anredera scandens n.a. Seeds 29 n.a. n.a. mg/g of DW PMID[35056798]
NPO47617 Echinops polyceras Hydro distillation Inflorescences 0.38 n.a. n.a. % PMID[37241978]
NPO53070 Centrosema coriaceum n.a. n.a. 1.63 n.a. n.a. % PMID[36479817]
NPO53657 Tanacetum fruticulosum Oil n.a. 3.00 n.a. n.a. % PMID[38417281]
NPO6065 Brassica carinata n.a. n.a. 0.76 n.a. n.a. % PMID[36599374]

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

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 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
- Rattus norvegicus LD50 > 5000.0 mg/kg ToxVal
- Oryctolagus cuniculus LD50 > 5000.0 mg/kg ToxVal

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 NPC101219 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
1.0 High Similarity NPC250028
1.0 High Similarity NPC236579
1.0 High Similarity NPC80234
1.0 High Similarity NPC203531
1.0 High Similarity NPC256163
1.0 High Similarity NPC40597
0.9 High Similarity NPC53541
0.7692 Intermediate Similarity NPC128061
0.72 Intermediate Similarity NPC603612
0.7143 Intermediate Similarity NPC143211
0.6923 Remote Similarity NPC149299
0.6923 Remote Similarity NPC310746
0.6897 Remote Similarity NPC28779
0.6667 Remote Similarity NPC26253
0.6538 Remote Similarity NPC80396
0.6538 Remote Similarity NPC154642
0.6538 Remote Similarity NPC600941
0.6522 Remote Similarity NPC201622
0.6522 Remote Similarity NPC305660
0.6522 Remote Similarity NPC12156
0.6522 Remote Similarity NPC161097
0.6522 Remote Similarity NPC28598
0.6522 Remote Similarity NPC22903
0.6522 Remote Similarity NPC54980
0.6429 Remote Similarity NPC488257
0.6429 Remote Similarity NPC469937
0.6429 Remote Similarity NPC94699
0.6429 Remote Similarity NPC320588
0.6429 Remote Similarity NPC53463
0.6207 Remote Similarity NPC55678
0.6 Remote Similarity NPC81263
0.6 Remote Similarity NPC47363
0.6 Remote Similarity NPC287231
0.6 Remote Similarity NPC317128
0.5926 Remote Similarity NPC80641
0.5882 Remote Similarity NPC143857
0.5882 Remote Similarity NPC229252
0.5806 Remote Similarity NPC10316
0.5806 Remote Similarity NPC200845
0.5806 Remote Similarity NPC223677
0.5769 Remote Similarity NPC223249
0.5769 Remote Similarity NPC476550
0.5714 Remote Similarity NPC32280
0.5667 Remote Similarity NPC163345
0.5556 Remote Similarity NPC154396
0.5556 Remote Similarity NPC286695
0.5556 Remote Similarity NPC603863
0.5455 Remote Similarity NPC277597
0.5333 Remote Similarity NPC308301
0.5294 Remote Similarity NPC188686
0.5294 Remote Similarity NPC104537
0.5217 Remote Similarity NPC99700
0.5217 Remote Similarity NPC219536
0.5217 Remote Similarity NPC31551
0.52 Remote Similarity NPC326758
0.5185 Remote Similarity NPC12904
0.5172 Remote Similarity NPC309606

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC101219 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
0.6207 Remote Similarity NPD6125 Phase 4
0.6 Remote Similarity NPD2699 Pre-clinical
0.5455 Remote Similarity NPD3730 Pre-clinical
0.5161 Remote Similarity NPD5343 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