Natural Product: NPC161917

Natural Product IDNPC161917
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 TYWMIZZBOVGFOV-UHFFFAOYSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 10472
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0001334] Fatty alcohols

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 TYWMIZZBOVGFOV-UHFFFAOYSA-N
Standard InCHI InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3
SMILES CCCCCCCCCCCCCCCCCCCCCCCCO

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   354.39 Volume:   432.45
?
Van der Waals volume.
Dense:   0.819 LogP:   8.706
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   4.567
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -8.16
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   22.0 Rigid Bonds:   0.0
TPSA:   20.23
?
Topological Polar Surface Area.
 H-Bond Acceptor:   1.0
H-Bond Donor:   1.0 Rings:   0.0
Heavy Atoms:   1.0

MedChem Properties

QED Drug-Likeness Score:   0.193 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   1.478 Fsp3:   1.0
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:   0.578 Fluc inhibitor:   0.05
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.001
?
The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1
 Green fluorescence:   0.0
?
The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:   0.994 Promiscuous compounds:   0.349

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -5.081 MDCK Permeability:   -4.897
Pgp-inhibitor:   0.001 Pgp-substrate:   0.091
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):   0.997
20% Bioavailability (F20%):   0.995 30% Bioavailability (F30%):   1.0
50% Bioavailability (F50%):   0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.015 MRP1:   0.984
Plasma Protein Binding (PPB):   101.326% Volume Distribution (VD):   1.84
Fu: 0.556%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.141
OATP1B3 inhibitor:   1.0 BCRP inhibitor:   0.988
BSEP inhibitor:   0.355

ADMET: Metabolism

CYP1A2-inhibitor:   0.585 CYP1A2-substrate:   0.439
CYP2C19-inhibitor:   0.44 CYP2C19-substrate:   0.09
CYP2C9-inhibitor:   0.993 CYP2C9-substrate:   0.406
CYP2D6-inhibitor:   0.995 CYP2D6-substrate:   0.304
CYP3A4-inhibitor:   0.002 CYP3A4-substrate:   0.999
CYP2B6-substrate:   0.681 CYP2C8-inhibitor:   0.995
HLM stability:   0.281
?
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):  4.836 Half-life (T1/2):  2.005

ADMET: Toxicity

hERG Blockers:  0.697 hERG Blockers (10um):  0.908
Human Hepatotoxicity (H-HT):  0.522 Drug-induced Liver Injury (DILI):  0.099
AMES Toxicity:  0.021 Rat Oral Acute Toxicity:  0.089
Maximum Recommended Daily Dose:  0.173 Skin Sensitization:  0.995
Carcinogencity:  0.243 Eye Corrosion:  0.988
Eye Irritation:  0.998 Respiratory Toxicity:  0.981
Drug-induced Neurotoxicity:  0.006 Ototoxicity:  0.16
Hematotoxicity:  0.121 Drug-induced Nephrotoxicity:  0.126
Genotoxicity:  0.0 RPMI-8226 Immunitoxicity:  0.033
A549 Cytotoxicity:  0.9 Hek293 Cytotoxicity:  0.191
BCF:   0.968
?
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:   5.205
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   6.358
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   5.718
?
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
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]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. fruit n.a. PMID[18020353]
NPO4435 Brunfelsia grandiflora Species Solanaceae Eukaryota n.a. leaf n.a. PMID[18175984]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[22934600]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. whole plant n.a. PMID[23678820]
NPO6429 Phlomis regelii Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29468889]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Fruits n.a. n.a. PMID[30543429]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Fruits n.a. n.a. PMID[30848923]
NPO47856 Ansellia africana Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[31140321]
NPO9585 Oenothera biennis Species Onagraceae Eukaryota Seeds Yichun, Heilongjiang Province, China 2018-Sep PMID[31292343]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Fruits n.a. n.a. PMID[33253570]
NPO54179 Magnolia sumatrana var. glauca Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[34328033]
NPO47856 Ansellia africana Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[34361724]
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]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[35108453]
NPO4435 Brunfelsia grandiflora Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[36235047]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[36362399]
NPO48809 Impatiens textori Species Balsaminaceae Eukaryota n.a. n.a. n.a. PMID[36422527]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[36903935]
NPO18932 Melia azedarach Species Meliaceae Eukaryota Seeds n.a. n.a. PMID[3701342]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[37047195]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[37179510]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[38263385]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[38380569]
NPO50863 Atraphaxis pyrifolia Species Polygonaceae Eukaryota n.a. n.a. n.a. PMID[38398586]
NPO50512 Populus × berolinensis Genus Salicaceae Eukaryota n.a. n.a. n.a. PMID[38612781]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[39592457]
NPO53552 Verbascum gimgimense Genus Scrophulariaceae Eukaryota n.a. n.a. n.a. PMID[39632482]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Leaves n.a. n.a. PMID[8864235]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18641 Radix euphorbiae pekinensis Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO9585 Oenothera biennis Species Onagraceae 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]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14349 Aconitum turczaninowii Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24257 Asphodeline lutea Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4435 Brunfelsia grandiflora Species Solanaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14496 Eranthis cilicica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14099 Ocotea pretiosa Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12837 Simsia dombeyana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20177 Verbesina luetzelburgii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2790 Anthopleura elegantissima Species Actiniidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10952 Camelina sativa Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11238 Ocotea suaveolens Species Lauraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18873.1 Salmonella enterica subsp. enterica serovar anatum Subspecies Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO3052 Shorea resina-nigra Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18275 Struthiopteris amabilis Species Blechnaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7893 Xanthoparmelia camtschadalis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4095 Hedysarum multijugum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO50863 Atraphaxis pyrifolia Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4789 Adiantum caudatum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO42044 Anredera scandens Genus Basellaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6815 Streptomyces sclerotialus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO9585 Oenothera biennis Species Onagraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO9585 Oenothera biennis Species Onagraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18641 Radix euphorbiae pekinensis Species Lymnaeidae 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]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4789 Adiantum caudatum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4095 Hedysarum multijugum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7132 Smilax glabra Species Smilacaceae 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]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4789 Adiantum caudatum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7132 Smilax glabra Species Smilacaceae 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]
NPO6429 Phlomis regelii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10952 Camelina sativa Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6988 Diploschistes cretaceus Species Graphidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6815 Streptomyces sclerotialus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4789 Adiantum caudatum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4095 Hedysarum multijugum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8037 Bryum rutilans Species Bryaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14496 Eranthis cilicica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2790 Anthopleura elegantissima Species Actiniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7132 Smilax glabra Species Smilacaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18275 Struthiopteris amabilis Species Blechnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12837 Simsia dombeyana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24257 Asphodeline lutea Species Xanthorrhoeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18873.1 Salmonella enterica subsp. enterica serovar anatum Subspecies Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4435 Brunfelsia grandiflora Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3052 Shorea resina-nigra Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7893 Xanthoparmelia camtschadalis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9585 Oenothera biennis Species Onagraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14349 Aconitum turczaninowii Species Ranunculaceae 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]
NPO11238 Ocotea suaveolens Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18932 Melia azedarach Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14099 Ocotea pretiosa Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26126 'prosuberites' laughlini Species Suberitidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20177 Verbesina luetzelburgii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].



  NP Quantity Composition/Concentration

Organism ID Organism Name Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference
NPO15388 Eucalyptus globulus n.a. Leaves 0.32 n.a. n.a. mg/g PMID[37047195]
NPO42044 Anredera scandens n.a. Leaves 5 n.a. n.a. mg/g of DW PMID[35056798]
NPO42044 Anredera scandens n.a. Roots 3 n.a. n.a. mg/g of DW PMID[35056798]
NPO47856 Ansellia africana n.a. n.a. 1.15 n.a. n.a. % PMID[34361724]
NPO48809 Impatiens textori n.a. Flowers 4.20 n.a. n.a. % PMID[36422527]
NPO50512 Populus × berolinensis Ether extract Leaves 0.35 n.a. n.a. % PMID[38612781]
NPO50863 Atraphaxis pyrifolia Hexane extract n.a. 4.18 n.a. n.a. % PMID[38398586]
NPO53552 Verbascum gimgimense n.a. n.a. 0.13 n.a. n.a. % PMID[39632482]
NPO54179 Magnolia sumatrana var. glauca Oil Leaves 1.71 n.a. n.a. % PMID[34328033]
NPO9585 Oenothera biennis the AOCS method Seeds 454.7 n.a. n.a. mg/kg of oil PMID[31292343]

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
- Homo sapiens DNEL systemic = 389.0 mg/m3 ToxVal
- Homo sapiens DNEL local = 289.9 mg/m3 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 NPC161917 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 NPC126915
1.0 High Similarity NPC205141
1.0 High Similarity NPC24506
1.0 High Similarity NPC225783
1.0 High Similarity NPC279895
1.0 High Similarity NPC185538
1.0 High Similarity NPC181516
1.0 High Similarity NPC163556
1.0 High Similarity NPC139131
1.0 High Similarity NPC236797
1.0 High Similarity NPC291158
1.0 High Similarity NPC272998
1.0 High Similarity NPC112242
1.0 High Similarity NPC185041
1.0 High Similarity NPC147096
0.9286 High Similarity NPC275462
0.7857 Intermediate Similarity NPC152759
0.7857 Intermediate Similarity NPC12231
0.7143 Intermediate Similarity NPC213764
0.7 Intermediate Similarity NPC474392
0.7 Intermediate Similarity NPC76976
0.6667 Remote Similarity NPC52403
0.65 Remote Similarity NPC252978
0.6429 Remote Similarity NPC294703
0.619 Remote Similarity NPC474914
0.55 Remote Similarity NPC469759
0.55 Remote Similarity NPC160261
0.55 Remote Similarity NPC221022
0.5238 Remote Similarity NPC177022

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC161917 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
1.0 High Similarity NPD2272 Phase 4
1.0 High Similarity NPD5383 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