Molecular Weight:   | 610.19 |
Volume:   | 563.46 |
LogP:   | -0.59 |
LogD:   | 1.156 |
LogS:   | -3.504 |
# Rotatable Bonds:   | 7 |
TPSA:   | 234.29 |
# H-Bond Aceptor:   | 15 |
# H-Bond Donor:   | 8 |
# Rings:   | 5 |
# Heavy Atoms:   | 15 |
QED Drug-Likeness Score:   | 0.185 |
Synthetic Accessibility Score:   | 4.818 |
Fsp3:   | 0.536 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.484 |
MDCK Permeability:   | 9.398152178619057e-05 |
Pgp-inhibitor:   | 0.001 |
Pgp-substrate:   | 0.994 |
Human Intestinal Absorption (HIA):   | 0.953 |
20% Bioavailability (F20%):   | 0.009 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.254 |
Plasma Protein Binding (PPB):   | 77.64027404785156% |
Volume Distribution (VD):   | 0.395 |
Pgp-substrate:   | 20.518203735351562% |
CYP1A2-inhibitor:   | 0.003 |
CYP1A2-substrate:   | 0.06 |
CYP2C19-inhibitor:   | 0.014 |
CYP2C19-substrate:   | 0.295 |
CYP2C9-inhibitor:   | 0.001 |
CYP2C9-substrate:   | 0.507 |
CYP2D6-inhibitor:   | 0.014 |
CYP2D6-substrate:   | 0.207 |
CYP3A4-inhibitor:   | 0.016 |
CYP3A4-substrate:   | 0.046 |
Clearance (CL):   | 1.489 |
Half-life (T1/2):   | 0.195 |
hERG Blockers:   | 0.022 |
Human Hepatotoxicity (H-HT):   | 0.084 |
Drug-inuced Liver Injury (DILI):   | 0.948 |
AMES Toxicity:   | 0.499 |
Rat Oral Acute Toxicity:   | 0.084 |
Maximum Recommended Daily Dose:   | 0.023 |
Skin Sensitization:   | 0.03 |
Carcinogencity:   | 0.87 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.008 |
Respiratory Toxicity:   | 0.06 |
Natural Product ID:   | NPC44328 |
Common Name*:   | 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One |
IUPAC Name:   | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | QUQPHWDTPGMPEX-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 |
SMILES:   | CC1C(C(C(C(OCC2C(C(C(C(Oc3cc(c4C(=O)CC(c5ccc(c(c5)O)OC)Oc4c3)O)O2)O)O)O)O1)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL1535112 |
PubChem CID:   |
3594 |
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 |
---|---|---|---|---|---|---|---|---|
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2009.03.042] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(99)00119-3] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1078/0176-1617-00195] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.3136/fstr.15.499] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.5897/AJB10.140] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.5897/AJB2010.000-3252] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10606602] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757735] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12088434] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[12193020] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14735439] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[15388977] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | flower | n.a. |
PMID[15481244] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | callus | n.a. |
PMID[15715262] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | root | n.a. |
PMID[16564530] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[16755060] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17156960] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | stem | n.a. |
PMID[17202689] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17666848] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17689080] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18220354] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[18239311] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19785430] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19962306] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20078074] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | pericarp | n.a. |
PMID[20628994] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21707257] |
NPO21771 | Citrus trifoliata | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[23872723] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24175626] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[24485782] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | Tongxiang, China | n.a. |
PMID[24621197] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25620156] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | whole plants | Nanning District, Guangxi Province, China | 2012-Sep |
PMID[25647077] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | aerial parts | Seoul, Korea | n.a. |
PMID[26331882] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26422318] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26562741] |
NPO26395 | Siegesbeckia pubescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28009521] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28218000] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[28248102] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28445039] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29359942] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29517238] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30024167] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30676026] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31625751] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31944695] |
NPO21771 | Citrus trifoliata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32996318] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | Along the Valencian coast, Spain | 2020-Jun&Jul |
PMID[35161358] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | Roots; Tubers | n.a. | n.a. |
PMID[7714535] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Fruit Juice | n.a. | n.a. | Database[FooDB] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Herb | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11697 | Cirsium setosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16741 | Codonopsis pilosula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8789 | Schizonepeta tenuifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11697 | Cirsium setosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8789 | Schizonepeta tenuifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16741 | Codonopsis pilosula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14959.1 | Codonopsis pilosula subsp. tangshen | Subspecies | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21771 | Citrus trifoliata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | 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] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8789 | Schizonepeta tenuifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16741 | Codonopsis pilosula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO20881 | Rheum officinale | Species | Polygonaceae | 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] |
NPO8789 | Schizonepeta tenuifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16741 | Codonopsis pilosula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13668 | Taraxacum platycarpum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28940 | Sigesbeckia glabrescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14959.1 | Codonopsis pilosula subsp. tangshen | Subspecies | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21771 | Citrus trifoliata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11697 | Cirsium setosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1880 | Schizonepeta tenuisfolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26395 | Siegesbeckia pubescens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1596 | Taraxacum borealisinense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25238 | Rheum coreanum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23706 | Breea segeta | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4640 | Portulaca oleracea | Species | Portulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23327 | Taraxacum coreanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29417 | Fallopia multiflora | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8698 | Zanthoxylum schinifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25238 | Rheum coreanum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5315 | Zanthoxylum bungeanum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13668 | Taraxacum platycarpum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16741 | Codonopsis pilosula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23327 | Taraxacum coreanum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11697 | Cirsium setosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19787 | Citrus sinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8789 | Schizonepeta tenuifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14959.1 | Codonopsis pilosula subsp. tangshen | Subspecies | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26785 | Taraxacum mongolicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9290 | Zanthoxylum piperitum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28679 | Prunus mume | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21771 | Citrus trifoliata | Species | Rutaceae | 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].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[518301] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 5623.4 | nM | PMID[518302] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[518301] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 0.9 | nM | PMID[518303] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 0.7 | nM | PMID[518304] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 0.6 | nM | PMID[518304] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 33.5 | nM | PMID[518303] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 13324.4 | nM | PMID[518304] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 4727.7 | nM | PMID[518303] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | n.a. | 13324.4 | nM | PMID[518303] |
☑ 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 NPC44328 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 |
---|---|---|
1.0 | High Similarity | NPC79056 |
1.0 | High Similarity | NPC105095 |
1.0 | High Similarity | NPC177731 |
0.9937 | High Similarity | NPC293629 |
0.9937 | High Similarity | NPC43587 |
0.9812 | High Similarity | NPC209296 |
0.9812 | High Similarity | NPC105283 |
0.9812 | High Similarity | NPC195257 |
0.9811 | High Similarity | NPC5778 |
0.9811 | High Similarity | NPC236934 |
0.9753 | High Similarity | NPC239549 |
0.9753 | High Similarity | NPC51774 |
0.9753 | High Similarity | NPC236191 |
0.9753 | High Similarity | NPC208668 |
0.9752 | High Similarity | NPC51326 |
0.9752 | High Similarity | NPC231194 |
0.9693 | High Similarity | NPC198199 |
0.9693 | High Similarity | NPC102028 |
0.9693 | High Similarity | NPC142996 |
0.9691 | High Similarity | NPC267254 |
0.9691 | High Similarity | NPC256760 |
0.9691 | High Similarity | NPC301683 |
0.9691 | High Similarity | NPC261254 |
0.9691 | High Similarity | NPC180918 |
0.9689 | High Similarity | NPC86008 |
0.9689 | High Similarity | NPC229687 |
0.9689 | High Similarity | NPC61791 |
0.9688 | High Similarity | NPC210073 |
0.9688 | High Similarity | NPC115674 |
0.9686 | High Similarity | NPC29830 |
0.9634 | High Similarity | NPC255799 |
0.9632 | High Similarity | NPC204693 |
0.963 | High Similarity | NPC150767 |
0.963 | High Similarity | NPC183357 |
0.963 | High Similarity | NPC22195 |
0.963 | High Similarity | NPC21190 |
0.963 | High Similarity | NPC293004 |
0.963 | High Similarity | NPC78734 |
0.9627 | High Similarity | NPC229729 |
0.9627 | High Similarity | NPC477502 |
0.9627 | High Similarity | NPC45400 |
0.9625 | High Similarity | NPC284277 |
0.9625 | High Similarity | NPC311830 |
0.9625 | High Similarity | NPC22832 |
0.9625 | High Similarity | NPC475366 |
0.9625 | High Similarity | NPC475497 |
0.9623 | High Similarity | NPC127782 |
0.9623 | High Similarity | NPC300537 |
0.9576 | High Similarity | NPC120952 |
0.9576 | High Similarity | NPC89052 |
0.9576 | High Similarity | NPC251417 |
0.9573 | High Similarity | NPC476472 |
0.9573 | High Similarity | NPC220173 |
0.9573 | High Similarity | NPC16194 |
0.9573 | High Similarity | NPC473327 |
0.9573 | High Similarity | NPC19108 |
0.9573 | High Similarity | NPC294815 |
0.9571 | High Similarity | NPC156977 |
0.9568 | High Similarity | NPC95855 |
0.9568 | High Similarity | NPC170675 |
0.9568 | High Similarity | NPC52382 |
0.9568 | High Similarity | NPC270578 |
0.9568 | High Similarity | NPC472381 |
0.9568 | High Similarity | NPC210042 |
0.9568 | High Similarity | NPC472383 |
0.9568 | High Similarity | NPC112755 |
0.9568 | High Similarity | NPC471457 |
0.9565 | High Similarity | NPC8856 |
0.9565 | High Similarity | NPC70441 |
0.9563 | High Similarity | NPC222936 |
0.9563 | High Similarity | NPC270335 |
0.9563 | High Similarity | NPC284960 |
0.9563 | High Similarity | NPC88023 |
0.9563 | High Similarity | NPC243930 |
0.9563 | High Similarity | NPC309025 |
0.9563 | High Similarity | NPC191306 |
0.9563 | High Similarity | NPC19709 |
0.9518 | High Similarity | NPC192539 |
0.9515 | High Similarity | NPC292019 |
0.9515 | High Similarity | NPC202908 |
0.9515 | High Similarity | NPC122467 |
0.9515 | High Similarity | NPC48984 |
0.9515 | High Similarity | NPC219043 |
0.9515 | High Similarity | NPC14187 |
0.9512 | High Similarity | NPC25724 |
0.9509 | High Similarity | NPC44558 |
0.9509 | High Similarity | NPC34287 |
0.9509 | High Similarity | NPC95866 |
0.9509 | High Similarity | NPC471416 |
0.9509 | High Similarity | NPC67105 |
0.9509 | High Similarity | NPC285197 |
0.9509 | High Similarity | NPC218488 |
0.9509 | High Similarity | NPC474434 |
0.9509 | High Similarity | NPC52353 |
0.9509 | High Similarity | NPC194483 |
0.9506 | High Similarity | NPC93099 |
0.9506 | High Similarity | NPC160156 |
0.9506 | High Similarity | NPC92565 |
0.9503 | High Similarity | NPC15358 |
0.9503 | High Similarity | NPC165720 |
0.95 | High Similarity | NPC77660 |
0.95 | High Similarity | NPC189142 |
0.95 | High Similarity | NPC473043 |
0.9497 | High Similarity | NPC271270 |
0.9497 | High Similarity | NPC246469 |
0.9497 | High Similarity | NPC142860 |
0.9497 | High Similarity | NPC97285 |
0.9458 | High Similarity | NPC173837 |
0.9458 | High Similarity | NPC241196 |
0.9455 | High Similarity | NPC294629 |
0.9451 | High Similarity | NPC471725 |
0.9451 | High Similarity | NPC3583 |
0.9451 | High Similarity | NPC26230 |
0.9451 | High Similarity | NPC155877 |
0.9451 | High Similarity | NPC307518 |
0.9451 | High Similarity | NPC259152 |
0.9451 | High Similarity | NPC134532 |
0.9451 | High Similarity | NPC60735 |
0.9451 | High Similarity | NPC47140 |
0.9451 | High Similarity | NPC48773 |
0.9451 | High Similarity | NPC472386 |
0.9451 | High Similarity | NPC203259 |
0.9451 | High Similarity | NPC475155 |
0.9451 | High Similarity | NPC33054 |
0.9451 | High Similarity | NPC471748 |
0.9451 | High Similarity | NPC235575 |
0.9451 | High Similarity | NPC67134 |
0.9451 | High Similarity | NPC176740 |
0.9451 | High Similarity | NPC205076 |
0.9448 | High Similarity | NPC226294 |
0.9448 | High Similarity | NPC203050 |
0.9448 | High Similarity | NPC219904 |
0.9448 | High Similarity | NPC58053 |
0.9448 | High Similarity | NPC186807 |
0.9448 | High Similarity | NPC475942 |
0.9448 | High Similarity | NPC105025 |
0.9448 | High Similarity | NPC223747 |
0.9448 | High Similarity | NPC227508 |
0.9448 | High Similarity | NPC183036 |
0.9448 | High Similarity | NPC469931 |
0.9448 | High Similarity | NPC45638 |
0.9448 | High Similarity | NPC120099 |
0.9448 | High Similarity | NPC225434 |
0.9448 | High Similarity | NPC201292 |
0.9448 | High Similarity | NPC93337 |
0.9444 | High Similarity | NPC197285 |
0.9444 | High Similarity | NPC21100 |
0.9441 | High Similarity | NPC88043 |
0.9441 | High Similarity | NPC168822 |
0.9437 | High Similarity | NPC182045 |
0.9401 | High Similarity | NPC110941 |
0.9401 | High Similarity | NPC126784 |
0.9401 | High Similarity | NPC473682 |
0.9401 | High Similarity | NPC470444 |
0.9401 | High Similarity | NPC470443 |
0.9401 | High Similarity | NPC241423 |
0.9401 | High Similarity | NPC473571 |
0.9398 | High Similarity | NPC169733 |
0.9398 | High Similarity | NPC471669 |
0.9398 | High Similarity | NPC89127 |
0.9394 | High Similarity | NPC472993 |
0.939 | High Similarity | NPC210808 |
0.939 | High Similarity | NPC29958 |
0.939 | High Similarity | NPC254855 |
0.939 | High Similarity | NPC105511 |
0.939 | High Similarity | NPC136042 |
0.939 | High Similarity | NPC156869 |
0.939 | High Similarity | NPC199079 |
0.939 | High Similarity | NPC67326 |
0.939 | High Similarity | NPC255157 |
0.939 | High Similarity | NPC206123 |
0.939 | High Similarity | NPC259896 |
0.939 | High Similarity | NPC224462 |
0.939 | High Similarity | NPC212748 |
0.9387 | High Similarity | NPC173637 |
0.9387 | High Similarity | NPC84362 |
0.9387 | High Similarity | NPC275454 |
0.9387 | High Similarity | NPC226304 |
0.9387 | High Similarity | NPC116745 |
0.9387 | High Similarity | NPC325555 |
0.9387 | High Similarity | NPC223424 |
0.9387 | High Similarity | NPC127546 |
0.9387 | High Similarity | NPC58716 |
0.9387 | High Similarity | NPC45618 |
0.9387 | High Similarity | NPC265530 |
0.9387 | High Similarity | NPC146792 |
0.9387 | High Similarity | NPC317489 |
0.9387 | High Similarity | NPC52550 |
0.9383 | High Similarity | NPC277205 |
0.9379 | High Similarity | NPC190450 |
0.9379 | High Similarity | NPC148273 |
0.9375 | High Similarity | NPC110349 |
0.9349 | High Similarity | NPC148710 |
0.9341 | High Similarity | NPC476619 |
0.9341 | High Similarity | NPC476623 |
0.9341 | High Similarity | NPC476622 |
0.9341 | High Similarity | NPC475261 |
0.9341 | High Similarity | NPC476618 |
0.9341 | High Similarity | NPC472387 |
0.9341 | High Similarity | NPC476620 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC44328 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 |
---|---|---|---|
1.0 | High Similarity | NPD7074 | Phase 3 |
0.9812 | High Similarity | NPD7054 | Approved |
0.9752 | High Similarity | NPD7472 | Approved |
0.9512 | High Similarity | NPD7251 | Discontinued |
0.9455 | High Similarity | NPD7808 | Phase 3 |
0.9451 | High Similarity | NPD6797 | Phase 2 |
0.9268 | High Similarity | NPD3818 | Discontinued |
0.9264 | High Similarity | NPD6166 | Phase 2 |
0.9264 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9264 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.913 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9119 | High Similarity | NPD1934 | Approved |
0.9107 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9096 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.8944 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8712 | High Similarity | NPD2801 | Approved |
0.8606 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8545 | High Similarity | NPD3817 | Phase 2 |
0.8528 | High Similarity | NPD4380 | Phase 2 |
0.85 | High Similarity | NPD1511 | Approved |
0.8497 | Intermediate Similarity | NPD6559 | Discontinued |
0.8494 | Intermediate Similarity | NPD3882 | Suspended |
0.8443 | Intermediate Similarity | NPD7075 | Discontinued |
0.8439 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8395 | Intermediate Similarity | NPD1512 | Approved |
0.8343 | Intermediate Similarity | NPD5494 | Approved |
0.8266 | Intermediate Similarity | NPD7228 | Approved |
0.8263 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8239 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8239 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8214 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8187 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8187 | Intermediate Similarity | NPD6959 | Discontinued |
0.8155 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8155 | Intermediate Similarity | NPD7819 | Suspended |
0.8114 | Intermediate Similarity | NPD5844 | Phase 1 |
0.811 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8103 | Intermediate Similarity | NPD7473 | Discontinued |
0.8095 | Intermediate Similarity | NPD6801 | Discontinued |
0.809 | Intermediate Similarity | NPD8313 | Approved |
0.809 | Intermediate Similarity | NPD8312 | Approved |
0.8077 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8072 | Intermediate Similarity | NPD1653 | Approved |
0.8036 | Intermediate Similarity | NPD7411 | Suspended |
0.8035 | Intermediate Similarity | NPD6232 | Discontinued |
0.8012 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD5402 | Approved |
0.7978 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7977 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7967 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.795 | Intermediate Similarity | NPD2796 | Approved |
0.7939 | Intermediate Similarity | NPD6799 | Approved |
0.7904 | Intermediate Similarity | NPD5403 | Approved |
0.7901 | Intermediate Similarity | NPD7266 | Discontinued |
0.7892 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7888 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7862 | Intermediate Similarity | NPD1613 | Approved |
0.7862 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7861 | Intermediate Similarity | NPD6234 | Discontinued |
0.7853 | Intermediate Similarity | NPD3751 | Discontinued |
0.7841 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7836 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7829 | Intermediate Similarity | NPD3787 | Discontinued |
0.7824 | Intermediate Similarity | NPD8151 | Discontinued |
0.7802 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7784 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7784 | Intermediate Similarity | NPD5401 | Approved |
0.7778 | Intermediate Similarity | NPD7240 | Approved |
0.7778 | Intermediate Similarity | NPD37 | Approved |
0.7765 | Intermediate Similarity | NPD6599 | Discontinued |
0.775 | Intermediate Similarity | NPD1240 | Approved |
0.7746 | Intermediate Similarity | NPD4966 | Approved |
0.7746 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7746 | Intermediate Similarity | NPD4965 | Approved |
0.7744 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7744 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7725 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.772 | Intermediate Similarity | NPD7584 | Approved |
0.7684 | Intermediate Similarity | NPD6776 | Approved |
0.7684 | Intermediate Similarity | NPD6782 | Approved |
0.7684 | Intermediate Similarity | NPD6781 | Approved |
0.7684 | Intermediate Similarity | NPD6780 | Approved |
0.7684 | Intermediate Similarity | NPD6778 | Approved |
0.7684 | Intermediate Similarity | NPD6779 | Approved |
0.7684 | Intermediate Similarity | NPD6777 | Approved |
0.7673 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7656 | Intermediate Similarity | NPD7698 | Approved |
0.7656 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7656 | Intermediate Similarity | NPD7697 | Approved |
0.7656 | Intermediate Similarity | NPD7435 | Discontinued |
0.7654 | Intermediate Similarity | NPD1607 | Approved |
0.7644 | Intermediate Similarity | NPD7768 | Phase 2 |
0.764 | Intermediate Similarity | NPD943 | Approved |
0.761 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7593 | Intermediate Similarity | NPD1933 | Approved |
0.759 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7584 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7557 | Intermediate Similarity | NPD919 | Approved |
0.7547 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7545 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7545 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7545 | Intermediate Similarity | NPD3750 | Approved |
0.753 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7526 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7526 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7516 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7513 | Intermediate Similarity | NPD6823 | Phase 2 |
0.75 | Intermediate Similarity | NPD3749 | Approved |
0.7487 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7487 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7485 | Intermediate Similarity | NPD230 | Phase 1 |
0.7472 | Intermediate Similarity | NPD1247 | Approved |
0.7448 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD8319 | Approved |
0.7436 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7424 | Intermediate Similarity | NPD7874 | Approved |
0.7424 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD6535 | Approved |
0.7421 | Intermediate Similarity | NPD6534 | Approved |
0.741 | Intermediate Similarity | NPD2935 | Discontinued |
0.741 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7409 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7399 | Intermediate Similarity | NPD7458 | Discontinued |
0.7396 | Intermediate Similarity | NPD6190 | Approved |
0.7387 | Intermediate Similarity | NPD7801 | Approved |
0.7385 | Intermediate Similarity | NPD7680 | Approved |
0.7381 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7381 | Intermediate Similarity | NPD6674 | Discontinued |
0.7378 | Intermediate Similarity | NPD447 | Suspended |
0.7368 | Intermediate Similarity | NPD2533 | Approved |
0.7368 | Intermediate Similarity | NPD2534 | Approved |
0.7368 | Intermediate Similarity | NPD2532 | Approved |
0.7344 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7323 | Intermediate Similarity | NPD7585 | Approved |
0.7305 | Intermediate Similarity | NPD6100 | Approved |
0.7305 | Intermediate Similarity | NPD6099 | Approved |
0.7287 | Intermediate Similarity | NPD8150 | Discontinued |
0.7278 | Intermediate Similarity | NPD2800 | Approved |
0.7273 | Intermediate Similarity | NPD7583 | Approved |
0.7267 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD3748 | Approved |
0.7243 | Intermediate Similarity | NPD5953 | Discontinued |
0.7229 | Intermediate Similarity | NPD6651 | Approved |
0.7228 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7209 | Intermediate Similarity | NPD7390 | Discontinued |
0.72 | Intermediate Similarity | NPD3226 | Approved |
0.7196 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7188 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7188 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7188 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7184 | Intermediate Similarity | NPD920 | Approved |
0.7178 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7178 | Intermediate Similarity | NPD6832 | Phase 2 |
0.717 | Intermediate Similarity | NPD1091 | Approved |
0.7166 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.715 | Intermediate Similarity | NPD4363 | Phase 3 |
0.715 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7143 | Intermediate Similarity | NPD7033 | Discontinued |
0.7143 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7117 | Intermediate Similarity | NPD9494 | Approved |
0.7095 | Intermediate Similarity | NPD5353 | Approved |
0.7091 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7088 | Intermediate Similarity | NPD8127 | Discontinued |
0.7081 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7081 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7079 | Intermediate Similarity | NPD6844 | Discontinued |
0.7076 | Intermediate Similarity | NPD1243 | Approved |
0.7069 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7068 | Intermediate Similarity | NPD6842 | Approved |
0.7068 | Intermediate Similarity | NPD6841 | Approved |
0.7068 | Intermediate Similarity | NPD6843 | Phase 3 |
0.7067 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7063 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD2344 | Approved |
0.7059 | Intermediate Similarity | NPD2346 | Discontinued |
0.7055 | Intermediate Similarity | NPD2798 | Approved |
0.7052 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7041 | Intermediate Similarity | NPD2799 | Discontinued |
0.7024 | Intermediate Similarity | NPD7930 | Approved |
0.7022 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7011 | Intermediate Similarity | NPD5242 | Approved |
0.7006 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.6994 | Remote Similarity | NPD1203 | Approved |
0.6988 | Remote Similarity | NPD6798 | Discontinued |
0.6988 | Remote Similarity | NPD2313 | Discontinued |
0.6985 | Remote Similarity | NPD5005 | Approved |
0.6985 | Remote Similarity | NPD5006 | Approved |
0.6982 | Remote Similarity | NPD7097 | Phase 1 |
0.6977 | Remote Similarity | NPD1652 | Phase 2 |
0.6973 | Remote Similarity | NPD7784 | Clinical (unspecified phase) |
0.6971 | Remote Similarity | NPD7422 | Clinical (unspecified phase) |
0.6964 | Remote Similarity | NPD6355 | Discontinued |
0.6964 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6964 | Remote Similarity | NPD5124 | Phase 1 |
0.6964 | Remote Similarity | NPD5123 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD1610 | Phase 2 |
0.6957 | Remote Similarity | NPD5710 | Approved |
0.6957 | Remote Similarity | NPD5711 | Approved |
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.