Molecular Weight:   | 828.27 |
Volume:   | 713.2 |
LogP:   | -4.043 |
LogD:   | -4.135 |
LogS:   | -0.794 |
# Rotatable Bonds:   | 14 |
TPSA:   | 426.98 |
# H-Bond Aceptor:   | 26 |
# H-Bond Donor:   | 17 |
# Rings:   | 5 |
# Heavy Atoms:   | 26 |
QED Drug-Likeness Score:   | 0.077 |
Synthetic Accessibility Score:   | 5.701 |
Fsp3:   | 1.0 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.735 |
MDCK Permeability:   | 0.0004336247220635414 |
Pgp-inhibitor:   | 0.0 |
Pgp-substrate:   | 0.998 |
Human Intestinal Absorption (HIA):   | 1.0 |
20% Bioavailability (F20%):   | 0.978 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.533 |
Plasma Protein Binding (PPB):   | 15.1138334274292% |
Volume Distribution (VD):   | -0.139 |
Pgp-substrate:   | 43.56958770751953% |
CYP1A2-inhibitor:   | 0.0 |
CYP1A2-substrate:   | 0.007 |
CYP2C19-inhibitor:   | 0.003 |
CYP2C19-substrate:   | 0.038 |
CYP2C9-inhibitor:   | 0.0 |
CYP2C9-substrate:   | 0.001 |
CYP2D6-inhibitor:   | 0.0 |
CYP2D6-substrate:   | 0.034 |
CYP3A4-inhibitor:   | 0.001 |
CYP3A4-substrate:   | 0.0 |
Clearance (CL):   | 0.063 |
Half-life (T1/2):   | 0.891 |
hERG Blockers:   | 0.786 |
Human Hepatotoxicity (H-HT):   | 0.044 |
Drug-inuced Liver Injury (DILI):   | 0.029 |
AMES Toxicity:   | 0.059 |
Rat Oral Acute Toxicity:   | 0.002 |
Maximum Recommended Daily Dose:   | 0.0 |
Skin Sensitization:   | 0.918 |
Carcinogencity:   | 0.01 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.02 |
Respiratory Toxicity:   | 0.002 |
Natural Product ID:   | NPC305307 |
Common Name*:   | FLUADVWHMHPUCG-SWPIJASHSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | FLUADVWHMHPUCG-SWPIJASHSA-N |
Standard InCHI:   | InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
SMILES:   | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@@]4(CO)[C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O)O3)O)O)O)O2)O)O)O)O1)O)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | n.a. |
PubChem CID:   |
441434 |
Chemical Classification**:   |
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
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] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)00169-2] |
NPO4654 | Critonia quadrangularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)81431-4] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1021/jf950732o] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10775096] |
NPO25903 | Swinglea glutinosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11575960] |
NPO16362 | Symploca hydnoides | Species | Microcoleaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[11975485] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[15128023] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15286289] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[1622242] |
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] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18068204] |
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] |
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] |
NPO16362 | Symploca hydnoides | Species | Microcoleaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[21446699] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[22916954] |
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. | seed | n.a. |
PMID[25369450] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25369450] |
NPO16601 | Styrax perkinsiae | Species | Styracaceae | Eukaryota | n.a. | bark | n.a. |
PMID[26762060] |
NPO16362 | Symploca hydnoides | Species | Microcoleaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[31763840] |
NPO12697 | Baccharis megapotamica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3437280] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8987503] |
NPO16362 | Symploca hydnoides | Species | Microcoleaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[9748368] |
NPO26902 | Vigna radiata | Species | Fabaceae | Eukaryota | Sprout Seedling | n.a. | n.a. | Database[FooDB] |
NPO27951 | Vigna mungo | Species | Fabaceae | Eukaryota | Leaf Diffusate | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Sprout Seedling | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Oil | 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 | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Petiole | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Testa | 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 | n.a. | n.a. | Database[FooDB] | |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Testa | n.a. | n.a. | Database[FooDB] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Tissue Culture | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO26902 | Vigna radiata | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Wax | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Cotyledon | n.a. | n.a. | Database[FooDB] |
NPO27951 | Vigna mungo | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO27951 | Vigna mungo | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO26902 | Vigna radiata | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Hypocotyl | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Seed | 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 | Shoot | n.a. | n.a. | Database[FooDB] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO27951 | Vigna mungo | Species | Fabaceae | Eukaryota | Sprout Seedling | n.a. | n.a. | Database[FooDB] |
NPO9196 | Aconitum sachalinense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15024 | Senecio rivularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13719 | Salacia prinoides | Species | Sertulariidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10431 | Eupatorium gracile | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17259 | Thuja standishii | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15147 | Ficus simplicissima | Species | Moraceae | 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] | |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | Seeds | n.a. | Database[Phenol-Explorer] | |
NPO15760 | Aconitum pseudohuiliense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10247 | Orthosphenia mexicana | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9196 | Aconitum sachalinense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15147 | Ficus simplicissima | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15024 | Senecio rivularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17259 | Thuja standishii | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13719 | Salacia prinoides | Species | Sertulariidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16289 | Marrubium supinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10431 | Eupatorium gracile | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9196 | Aconitum sachalinense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10431 | Eupatorium gracile | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15401 | Theobroma cacao | Species | Malvaceae | 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] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | 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] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15401 | Theobroma cacao | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27951 | Vigna mungo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14892 | Flemingia congesta | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15760 | Aconitum pseudohuiliense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15024 | Senecio rivularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10802 | Rhinoceros sondaicus | Species | Rhinocerotidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2372 | Cryptotermes cynocephalus | Species | Termitoidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4448 | Relhania pumila | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14572 | Senecio latifolius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7635 | Glycine max | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16289 | Marrubium supinum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5468 | Dacrydium fonki | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18873.8 | Salmonella enterica subsp. enterica serovar typhimurium | Subspecies | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13719 | Salacia prinoides | Species | Sertulariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16071 | Erigeron crispus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11233 | Pseudocyphellaria impressa | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14413 | Bombus muscorum | Species | Apidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12438 | Fomes cajanderi | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10247 | Orthosphenia mexicana | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26902 | Vigna radiata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15531 | Quercus dentata | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10431 | Eupatorium gracile | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16435 | Cacalia bicolor | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7515 | Codium decorticatum | Species | Codiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29175 | Strychnos tabascana | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24501 | Asteriscus graveolens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16362 | Symploca hydnoides | Species | Microcoleaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15147 | Ficus simplicissima | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26436 | Citrus glauca | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11043 | Pisum sativum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9196 | Aconitum sachalinense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25903 | Swinglea glutinosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15969 | Alcyonium molle | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14046 | Stevia mercedensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17259 | Thuja standishii | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8101 | Rehmannia glutinosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16522 | Ceratozamia fuscoviridis | Species | Zamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16601 | Styrax perkinsiae | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11915 | Lecanora planaica | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16766 | Haplophyllum dauricum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4654 | Critonia quadrangularis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13872 | Amanita cokeri | Species | Amanitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16856 | Solanum elaeagnifolium | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21913 | Verbesina rupestris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9823 | Centrosema pascuorum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12697 | Baccharis megapotamica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9107 | Metalasia bolusii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13396 | Aplophyllum popovii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13563 | Alstonia deplanchei | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO576 | Oxyanthus speciosus | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14723 | Streptomyces xantholiticus | Species | Streptomycetaceae | Bacteria | 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].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPO27951 | NPC305307 | Other | Seed | 3700 | 3700 | 3700 | mg/100g | Database [DUKE] |
NPO26902 | NPC305307 | Other | Seed | 3800 | 3800 | 3800 | mg/100g | Database [DUKE] |
NPO7635 | NPC305307 | Raw | Seed | 300 | 300 | 300 | mg/100g | Database [DUKE] |
NPO11043 | NPC305307 | Raw | Seed | 3100 | 3100 | 3100 | 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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC305307 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC305307 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|
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.