Natural Product: NPC107091

Natural Product IDNPC107091
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 Pinitol
IUPAC Name n.a.
Synonyms Cathrtomannitol; D-Pinitol; Pinitol
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL493737
PubChem CID NA
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000129] Alcohols and polyols
          • [CHEMONTID:0001661] Secondary alcohols
            • [CHEMONTID:0002647] Cyclohexanols

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 DSCFFEYYQKSRSV-KLJZZCKASA-N
Standard InCHI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1
SMILES CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)O

  Calculated Properties

Physi-Chem Properties

Molecular Weight:   194.08 Volume:   173.813
?
Van der Waals volume.
Dense:   1.117 LogP:   -1.617
?
The logarithm of the n-octanol/water distribution coefficients.
logD7.4:   -1.326
?
The logarithm of the n-octanol/water distribution coefficient at pH=7.4.
 LogS:   -0.139
?
The logarithm of aqueous solubility value.
Rotatable Bonds:   1.0 Rigid Bonds:   6.0
TPSA:   110.38
?
Topological Polar Surface Area.
 H-Bond Acceptor:   6.0
H-Bond Donor:   5.0 Rings:   1.0
Heavy Atoms:   6.0

MedChem Properties

QED Drug-Likeness Score:   0.301 GASA:   0.0
?
GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:   3.645 Fsp3:   1.0
MCE-18:   25.714
?
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:   0
Colloidal aggregators:   0.141 Fluc inhibitor:   0.0
?
The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:   0.082
?
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:   0.578 Promiscuous compounds:   0.122

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:   -5.217 MDCK Permeability:   -4.816
Pgp-inhibitor:   0.0 Pgp-substrate:   0.857
PAMPA:   0.996
?
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):   0.951
20% Bioavailability (F20%):   0.489 30% Bioavailability (F30%):   0.814
50% Bioavailability (F50%):   0.861

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):   0.303 MRP1:   0.092
Plasma Protein Binding (PPB):   41.166% Volume Distribution (VD):   -0.424
Fu: 58.359%
?
The fraction unbound in plasms.
 OATP1B1 inhibitor:   0.942
OATP1B3 inhibitor:   0.978 BCRP inhibitor:   0.114
BSEP inhibitor:   0.004

ADMET: Metabolism

CYP1A2-inhibitor:   0.0 CYP1A2-substrate:   0.0
CYP2C19-inhibitor:   0.0 CYP2C19-substrate:   0.0
CYP2C9-inhibitor:   0.002 CYP2C9-substrate:   0.0
CYP2D6-inhibitor:   0.0 CYP2D6-substrate:   0.0
CYP3A4-inhibitor:   0.0 CYP3A4-substrate:   0.006
CYP2B6-substrate:   0.0 CYP2C8-inhibitor:   0.895
HLM stability:   0.011
?
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):  1.419 Half-life (T1/2):  2.416

ADMET: Toxicity

hERG Blockers:  0.025 hERG Blockers (10um):  0.286
Human Hepatotoxicity (H-HT):  0.235 Drug-induced Liver Injury (DILI):  0.109
AMES Toxicity:  0.616 Rat Oral Acute Toxicity:  0.033
Maximum Recommended Daily Dose:  0.007 Skin Sensitization:  0.747
Carcinogencity:  0.092 Eye Corrosion:  0.03
Eye Irritation:  0.874 Respiratory Toxicity:  0.015
Drug-induced Neurotoxicity:  0.003 Ototoxicity:  0.816
Hematotoxicity:  0.216 Drug-induced Nephrotoxicity:  0.672
Genotoxicity:  0.016 RPMI-8226 Immunitoxicity:  0.1
A549 Cytotoxicity:  0.064 Hek293 Cytotoxicity:  0.035
BCF:   0.295
?
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:   1.706
?
48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:   2.897
?
48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].
 LC50FM:   2.32
?
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
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11746-997-0093-1]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. Wrocław, Poland 2004–2005 DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0021-9258(18)90865-3]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0168-9452(02)00136-X]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0168-9452(02)00136-X]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/jf950732o]
NPO19934 Genista ephedroides Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/np980112s]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. DOI[10.1023/A:1024390522259]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. DOI[10.1023/A:1025674116183]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[10092191]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[10724012]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[10775096]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds Mengha, Yunnan Province, China 1991-Aug PMID[11277741]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota seeds n.a. n.a. PMID[11325233]
NPO20805 Albizia subdimidiata Species Fabaceae Eukaryota n.a. Suriname rainforest n.a. PMID[11325245]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota Seeds n.a. n.a. PMID[11430002]
NPO28843 Astragalus zahlbruckneri Species Fabaceae Eukaryota Roots n.a. n.a. PMID[11575952]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota bud covers n.a. n.a. PMID[11975520]
NPO24786 Eunicea pinta Species Plexauridae Eukaryota n.a. n.a. n.a. PMID[12350138]
NPO1145 Coussarea paniculata Species Rubiaceae Eukaryota twigs n.a. n.a. PMID[12662105]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. root n.a. PMID[12662107]
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota n.a. n.a. n.a. PMID[1324982]
NPO6457 Pinus strobus Species Pinaceae Eukaryota n.a. heartwood n.a. PMID[13465274]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[15286289]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[1536925]
NPO22193 Ophioglossum petiolatum Species Ophioglossaceae Eukaryota n.a. whole plant n.a. PMID[15787440]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[15787462]
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[16180822]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. root n.a. PMID[1622242]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. PMID[16643051]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16659156]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[16668466]
NPO28797 Hypoxylon carneum Species Xylariaceae Eukaryota n.a. n.a. n.a. PMID[16933875]
NPO12386 Russula japonica Species Russulaceae Eukaryota fruiting body n.a. n.a. PMID[16989517]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[17512094]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[19376614]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. seed n.a. PMID[20947202]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[20963508]
NPO26559 Glycine soja Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[21545185]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. seed n.a. PMID[24225786]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[24253552]
NPO7635 Glycine max Species Fabaceae Eukaryota Seeds Tekirdag, Turkey PMID[24499198]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25053043]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25070365]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[25369450]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. seed n.a. PMID[25369450]
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[3509958]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[37371939]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[37569477]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. PMID[3839140]
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[39073007]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. PMID[7684040]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[8987503]
NPO22492 Zanha africana Species Sapindaceae Eukaryota n.a. n.a. n.a. PMID[9051916]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[9066761]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[9249977]
NPO22492 Zanha africana Species Sapindaceae Eukaryota root bark n.a. n.a. PMID[9392883]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9461664]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. PMID[9510911]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. PMID[9868153]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26559 Glycine soja Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO19934 Genista ephedroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6457 Pinus strobus Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4274 Alcyonium utinomii Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5584 Aldisa sanguinea Species Dorididae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3554 Aonidiella aurantii Species Diaspididae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO18993 Araiostegiella perdurans Species Davalliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5975 Aspergillus carneus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25760 Aspergillus striatus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1242 Balanops australiana Species Balanopaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO6231 Cortinarius odoratus Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7449 Eleutherobia albiflora Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7007 Eucalyptus jenseni Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO849 Euonymus tingens Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO15487 Gymnopus confluens Species Omphalotaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2250 Hylocomium splendens Species Hylocomiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO295 Kokoona reflexa Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7760 Macrolepiota neomastoidea Species Agaricaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3956 Maesa ramentacea Species Primulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1390 Melolontha melolontha Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2408 Millettia laurentii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2993 Nototodarus sloanii Species Ommastrephidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8058 Pluchea odorata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1489 Pseudoplexaura flagellosa Species Plexauridae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7606 Salacia lehmbachii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO4949 Salvia yosgadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3743 Sideritis brevibracteata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5261 Sideroxylon cubense Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO3408 Viguiera decurrens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14075 Streptomyces viridogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5380 Eucalyptus australiana Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10594 Centaurea solstitialis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO13482 Nierembergia hippomanica Species Solanaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21871 Hapalosiphon delicatulus Species Hapalosiphonaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO21370 Abies amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25563 Axinella cannabina Species Axinellidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO12726 Piptostigma fugax Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO12386 Russula japonica Species Russulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22193 Ophioglossum petiolatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO1145 Coussarea paniculata Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22492 Zanha africana Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO8825 Stizolophus coronopifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24786 Eunicea pinta Species Plexauridae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO153 Phyllopsora furfuracea Species Ramalinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10892 Xanthorrhoea resinosa Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Cotyledon n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Hypocotyl n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota Testa n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Wax n.a. n.a. Database[FooDB]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. Database[FooDB]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. Database[FooDB]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. seed n.a. Database[MetaboLights]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO11043 Pisum sativum Species Fabaceae Eukaryota Seeds n.a. Database[Phenol-Explorer]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO7635 Glycine max Species Fabaceae Eukaryota Seeds n.a. Database[Phenol-Explorer]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22687 Rheum qinlingense Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4027 Baccharoides anthelmintica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2408 Millettia laurentii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO422 Euphorbia cornigera Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO849 Euonymus tingens Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24637 Oyedaea verbesinoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2046 Cathormion altissimum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27416 Ceratonia siliqua Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11747 Ocimum tenuiflorum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2697 Monodora tenuifolia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2469 Erythrophleum couminga Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24203 Sphoeroides vermicularis Species Tetraodontidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1145 Coussarea paniculata Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7608 Phelline lucida Species Phellinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28843 Astragalus zahlbruckneri Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17593 Pinus sylvestris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14054 Penicillium janczewskii Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2993 Nototodarus sloanii Species Ommastrephidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6231 Cortinarius odoratus Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7731 Lactuca serriola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3956 Maesa ramentacea Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7606 Salacia lehmbachii Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7007 Eucalyptus jenseni Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5261 Sideroxylon cubense Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2250 Hylocomium splendens Species Hylocomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13192 Chara ceratophylla Species Characeae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO295 Kokoona reflexa Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3261 Aplysina archeri Species Aplysinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5975 Aspergillus carneus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16013 Inga velutina Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18993 Araiostegiella perdurans Species Davalliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2408 Millettia laurentii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15487 Gymnopus confluens Species Omphalotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4949 Salvia yosgadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3743 Sideritis brevibracteata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7449 Eleutherobia albiflora Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12726 Piptostigma fugax Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8058 Pluchea odorata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7329 Ligularia pleurocaulis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12035 Rhododendron ungerni Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14274 Rhododendron mucronatum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20585 Urochloa decumbens Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16306 Curcuma caesia Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13683 Cosmos diversifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1390 Melolontha melolontha Species Scarabaeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25760 Aspergillus striatus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5584 Aldisa sanguinea Species Dorididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9342 Solenopsis punctaticeps Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6836 Alpinia blepharocalyx Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO206 Ormosia nobilis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1242 Balanops australiana Species Balanopaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24089 Alcea rosea Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3554 Aonidiella aurantii Species Diaspididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12386 Russula japonica Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11046 Ocimum pilosum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO528 Dorycnium hirsutum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24786 Eunicea pinta Species Plexauridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5870 Xenia florida Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO4564 Anguilla japonica Species Anguillidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7760 Macrolepiota neomastoidea Species Agaricaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24554 Hymenocallis speciosa Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6457 Pinus strobus Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25414 Solanum berthaultii Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10892 Xanthorrhoea resinosa Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4274 Alcyonium utinomii Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10594 Centaurea solstitialis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3408 Viguiera decurrens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1489 Pseudoplexaura flagellosa Species Plexauridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26559 Glycine soja Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5380 Eucalyptus australiana Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24984 Hydrocotyle leucocephala Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20045 Burkholderia cepacia Species Burkholderiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO25033 Pyrola calliantha Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12207 Lagochilus leiacanthus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14075 Streptomyces viridogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO14379 Onobrychis viciifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10928 Xenia obscuronata Species Xeniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3059 Erythrina pallida Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22193 Ophioglossum petiolatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25289 Lonchocarpus salvadorensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25563 Axinella cannabina Species Axinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO875 Cryptocarya oblata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12557 Strychnos tricalysioides Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7635 Glycine max Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22687 Rheum qinlingense Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1398 Trichodesma incanum Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23383 Nigritella suaveolens n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO11043 Pisum sativum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3008 Pauridiantha callicarpoides Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8171 Artocarpus altilis Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24066 Nocardia brasiliensis Species Nocardiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO28797 Hypoxylon carneum Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25233 Crocodylus niloticus Species Crocodylidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4027 Baccharoides anthelmintica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13482 Nierembergia hippomanica Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8825 Stizolophus coronopifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21370 Abies amabilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19751 Jacmaia incana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20805 Albizia subdimidiata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18916 Passalora smilacis Species Mycosphaerellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22492 Zanha africana Species Sapindaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19307 Coniophora puteana Species Coniophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22971 Ophiopogon planiscapus Species Asparagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19934 Genista ephedroides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21871 Hapalosiphon delicatulus Species Hapalosiphonaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO153 Phyllopsora furfuracea Species Ramalinaceae 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
NPO11043 Pisum sativum Raw Seed 50 50 50 mg/100g Database [DUKE]
NPO27416 Ceratonia siliqua Other (raw) Fruit 6250 5000 7500 mg/100g Database [DUKE]
NPO7635 Glycine max Raw Leaf 1000 1000 1000 mg/100g Database [DUKE]
NPO7635 Glycine max Raw Seed 249 200 298 mg/100g Database [DUKE]

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
NPT270 Individual protein Nitric oxide synthase, inducible Mus musculus IC50 > 50000.0 nM PMID[18926710]
NPT2586 Individual protein Phospholipase A2, acidic Naja naja IC50 = 1920000.0 nM PMID[9392883]
NPT20556 Single protein Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 31.49 % DOI[10.6019/CHEMBL4495564]

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 16.59 ug.mL-1 DOI[10.1007/s00044-011-9767-1]
NPT20555 Organism SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.09 % DOI[10.6019/CHEMBL4495565]
NPT20529 Non-molecular NON-PROTEIN TARGET n.a. Activity = 30.03 % PMID[19268586]
NPT4924 Organism Haemonchus contortus Haemonchus contortus IC50 = 22660000.0 nM PMID[28231520]
NPT2 Others Unspecified n.a. Inhibition = 16.5 % PMID[18926710]

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

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 NPC107091 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 NPC207656
1.0 High Similarity NPC603850
0.6087 Remote Similarity NPC606996

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC107091 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 NPD9218 Clinical (unspecified phase)
1.0 High Similarity NPD9219 Approved

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