Molecular Weight:   | 432.11 |
Volume:   | 404.357 |
LogP:   | 1.239 |
LogD:   | 0.859 |
LogS:   | -3.721 |
# Rotatable Bonds:   | 4 |
TPSA:   | 170.05 |
# H-Bond Aceptor:   | 10 |
# H-Bond Donor:   | 6 |
# Rings:   | 4 |
# Heavy Atoms:   | 10 |
QED Drug-Likeness Score:   | 0.331 |
Synthetic Accessibility Score:   | 3.804 |
Fsp3:   | 0.286 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.98 |
MDCK Permeability:   | 1.0275955901306588e-05 |
Pgp-inhibitor:   | 0.003 |
Pgp-substrate:   | 0.939 |
Human Intestinal Absorption (HIA):   | 0.675 |
20% Bioavailability (F20%):   | 0.886 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.037 |
Plasma Protein Binding (PPB):   | 90.97594451904297% |
Volume Distribution (VD):   | 0.803 |
Pgp-substrate:   | 8.451211929321289% |
CYP1A2-inhibitor:   | 0.283 |
CYP1A2-substrate:   | 0.049 |
CYP2C19-inhibitor:   | 0.033 |
CYP2C19-substrate:   | 0.059 |
CYP2C9-inhibitor:   | 0.031 |
CYP2C9-substrate:   | 0.421 |
CYP2D6-inhibitor:   | 0.164 |
CYP2D6-substrate:   | 0.243 |
CYP3A4-inhibitor:   | 0.068 |
CYP3A4-substrate:   | 0.038 |
Clearance (CL):   | 3.249 |
Half-life (T1/2):   | 0.681 |
hERG Blockers:   | 0.164 |
Human Hepatotoxicity (H-HT):   | 0.059 |
Drug-inuced Liver Injury (DILI):   | 0.874 |
AMES Toxicity:   | 0.691 |
Rat Oral Acute Toxicity:   | 0.024 |
Maximum Recommended Daily Dose:   | 0.011 |
Skin Sensitization:   | 0.578 |
Carcinogencity:   | 0.571 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.101 |
Respiratory Toxicity:   | 0.045 |
Natural Product ID:   | NPC39360 |
Common Name*:   | Apigenin-7-O-Glucoside |
IUPAC Name:   | 5-hydroxy-2-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | KMOUJOKENFFTPU-MKJMBMEGSA-N |
Standard InCHI:   | InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1 |
SMILES:   | c1cc(ccc1c1cc(=O)c2c(cc(cc2o1)OC1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL2165585 |
PubChem CID:   |
12304093 |
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 |
---|---|---|---|---|---|---|---|---|
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1002/elan.200403102] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2009.03.042] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2012.02.124] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodcont.2014.02.001] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(01)00320-X] |
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] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | flowers | bought from a drugstore in Beijing | n.a. |
PMID[10514305] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757735] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11076555] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[11077184] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[11459643] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11738417] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12088434] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[12828478] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14735439] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[14738377] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1517743] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[15520511] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[15577228] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[15620254] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | callus | n.a. |
PMID[15715262] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[1624939] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[16755060] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17027268] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[17328234] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17666848] |
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] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[18321056] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18341288] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18460139] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19715321] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19785430] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19931461] |
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] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[20467822] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21377852] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21462031] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[21524582] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21707257] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21804227] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21916433] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | flower buds | Henan province, China | 2005-MAY |
PMID[21942812] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower bud | n.a. |
PMID[21942812] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22085682] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22272932] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23265495] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23403897] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[23558238] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[24063567] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[24279769] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[24461297] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | Tongxiang, China | n.a. |
PMID[24621197] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25320841] |
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] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27228307] |
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] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30024167] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31150241] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31860304] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32223193] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8277318] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Roots | 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] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Root | 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 | n.a. | n.a. | Database[FooDB] | |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | 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] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | 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] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | 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] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | 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] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16931 | Cichorium glandulosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25902 | Glechoma grandis | Species | Lamiaceae | 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] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | 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] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9865 | Cichorium intybus | Species | Asteraceae | 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] |
NPO25547 | Spirodela polyrhiza | Species | Araceae | 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] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | 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] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16931 | Cichorium glandulosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 24.87 | % | PMID[526019] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | 5.0 | % | PMID[526019] |
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | = | 59.8 | ug.mL-1 | PMID[526020] |
☑ 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 NPC39360 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 | NPC210003 |
1.0 | High Similarity | NPC29763 |
1.0 | High Similarity | NPC83283 |
1.0 | High Similarity | NPC143851 |
0.9932 | High Similarity | NPC27408 |
0.9932 | High Similarity | NPC95090 |
0.9865 | High Similarity | NPC323593 |
0.9865 | High Similarity | NPC203500 |
0.9865 | High Similarity | NPC307938 |
0.9799 | High Similarity | NPC156457 |
0.9799 | High Similarity | NPC197304 |
0.9799 | High Similarity | NPC197896 |
0.9799 | High Similarity | NPC54802 |
0.9799 | High Similarity | NPC65003 |
0.9799 | High Similarity | NPC161749 |
0.9799 | High Similarity | NPC182634 |
0.9799 | High Similarity | NPC108831 |
0.9799 | High Similarity | NPC129827 |
0.9799 | High Similarity | NPC258035 |
0.9799 | High Similarity | NPC60966 |
0.9799 | High Similarity | NPC44931 |
0.9799 | High Similarity | NPC135391 |
0.9799 | High Similarity | NPC78263 |
0.9799 | High Similarity | NPC313163 |
0.9799 | High Similarity | NPC77672 |
0.9799 | High Similarity | NPC122809 |
0.9799 | High Similarity | NPC473512 |
0.9799 | High Similarity | NPC133671 |
0.9797 | High Similarity | NPC26195 |
0.9797 | High Similarity | NPC169248 |
0.9797 | High Similarity | NPC72649 |
0.9797 | High Similarity | NPC97052 |
0.9797 | High Similarity | NPC39351 |
0.9796 | High Similarity | NPC259767 |
0.9796 | High Similarity | NPC88484 |
0.9796 | High Similarity | NPC259182 |
0.9796 | High Similarity | NPC121001 |
0.9733 | High Similarity | NPC320283 |
0.9733 | High Similarity | NPC41121 |
0.9733 | High Similarity | NPC22062 |
0.9733 | High Similarity | NPC73511 |
0.9733 | High Similarity | NPC138811 |
0.9733 | High Similarity | NPC111929 |
0.9733 | High Similarity | NPC473634 |
0.9733 | High Similarity | NPC472459 |
0.9732 | High Similarity | NPC261866 |
0.9732 | High Similarity | NPC206378 |
0.9732 | High Similarity | NPC170475 |
0.973 | High Similarity | NPC106625 |
0.9669 | High Similarity | NPC471079 |
0.9669 | High Similarity | NPC187379 |
0.9669 | High Similarity | NPC473623 |
0.9669 | High Similarity | NPC304741 |
0.9669 | High Similarity | NPC136761 |
0.9669 | High Similarity | NPC470405 |
0.9664 | High Similarity | NPC99233 |
0.966 | High Similarity | NPC191154 |
0.9605 | High Similarity | NPC282169 |
0.9605 | High Similarity | NPC265885 |
0.9605 | High Similarity | NPC477628 |
0.9605 | High Similarity | NPC135846 |
0.9605 | High Similarity | NPC246943 |
0.9605 | High Similarity | NPC270675 |
0.9605 | High Similarity | NPC215710 |
0.9605 | High Similarity | NPC224530 |
0.9605 | High Similarity | NPC101636 |
0.9605 | High Similarity | NPC253788 |
0.9605 | High Similarity | NPC139320 |
0.9605 | High Similarity | NPC195685 |
0.9605 | High Similarity | NPC216496 |
0.9605 | High Similarity | NPC259957 |
0.9605 | High Similarity | NPC477629 |
0.9605 | High Similarity | NPC64305 |
0.9605 | High Similarity | NPC116458 |
0.9605 | High Similarity | NPC159579 |
0.9605 | High Similarity | NPC170052 |
0.9605 | High Similarity | NPC181465 |
0.9605 | High Similarity | NPC303913 |
0.9605 | High Similarity | NPC173582 |
0.9605 | High Similarity | NPC48093 |
0.9605 | High Similarity | NPC472994 |
0.9605 | High Similarity | NPC473438 |
0.9605 | High Similarity | NPC297987 |
0.9605 | High Similarity | NPC476215 |
0.9605 | High Similarity | NPC249281 |
0.9605 | High Similarity | NPC85707 |
0.9605 | High Similarity | NPC47923 |
0.9605 | High Similarity | NPC276377 |
0.9605 | High Similarity | NPC163242 |
0.9605 | High Similarity | NPC470125 |
0.9605 | High Similarity | NPC210961 |
0.9605 | High Similarity | NPC129217 |
0.9603 | High Similarity | NPC308265 |
0.96 | High Similarity | NPC265480 |
0.96 | High Similarity | NPC295613 |
0.96 | High Similarity | NPC45165 |
0.96 | High Similarity | NPC149368 |
0.96 | High Similarity | NPC473657 |
0.96 | High Similarity | NPC127406 |
0.9595 | High Similarity | NPC134819 |
0.9542 | High Similarity | NPC475382 |
0.9542 | High Similarity | NPC240306 |
0.9542 | High Similarity | NPC44947 |
0.9542 | High Similarity | NPC150164 |
0.9542 | High Similarity | NPC189142 |
0.9542 | High Similarity | NPC27942 |
0.9542 | High Similarity | NPC298171 |
0.9542 | High Similarity | NPC131745 |
0.9542 | High Similarity | NPC77660 |
0.9539 | High Similarity | NPC472320 |
0.9539 | High Similarity | NPC142860 |
0.9539 | High Similarity | NPC271270 |
0.9539 | High Similarity | NPC200708 |
0.9539 | High Similarity | NPC271479 |
0.9539 | High Similarity | NPC153342 |
0.9539 | High Similarity | NPC97285 |
0.9539 | High Similarity | NPC246469 |
0.9536 | High Similarity | NPC6985 |
0.9536 | High Similarity | NPC43638 |
0.9536 | High Similarity | NPC288084 |
0.9536 | High Similarity | NPC23817 |
0.9524 | High Similarity | NPC199335 |
0.9481 | High Similarity | NPC121703 |
0.9481 | High Similarity | NPC124155 |
0.9481 | High Similarity | NPC183672 |
0.9481 | High Similarity | NPC309025 |
0.9481 | High Similarity | NPC278419 |
0.9481 | High Similarity | NPC179198 |
0.9481 | High Similarity | NPC473644 |
0.9481 | High Similarity | NPC257566 |
0.9481 | High Similarity | NPC80068 |
0.9481 | High Similarity | NPC88023 |
0.9481 | High Similarity | NPC168822 |
0.9481 | High Similarity | NPC19709 |
0.9481 | High Similarity | NPC243930 |
0.9481 | High Similarity | NPC66087 |
0.9481 | High Similarity | NPC270335 |
0.9481 | High Similarity | NPC311850 |
0.9481 | High Similarity | NPC191306 |
0.9474 | High Similarity | NPC104677 |
0.9474 | High Similarity | NPC43761 |
0.9467 | High Similarity | NPC87304 |
0.9467 | High Similarity | NPC268950 |
0.9467 | High Similarity | NPC108706 |
0.9467 | High Similarity | NPC211158 |
0.9467 | High Similarity | NPC78021 |
0.9456 | High Similarity | NPC23084 |
0.9419 | High Similarity | NPC205824 |
0.9419 | High Similarity | NPC72016 |
0.9419 | High Similarity | NPC135358 |
0.9419 | High Similarity | NPC287889 |
0.9419 | High Similarity | NPC129264 |
0.9419 | High Similarity | NPC277205 |
0.9419 | High Similarity | NPC76831 |
0.9419 | High Similarity | NPC289667 |
0.9419 | High Similarity | NPC292929 |
0.9419 | High Similarity | NPC85751 |
0.9419 | High Similarity | NPC311830 |
0.9419 | High Similarity | NPC22832 |
0.9419 | High Similarity | NPC139060 |
0.9419 | High Similarity | NPC19240 |
0.9416 | High Similarity | NPC190450 |
0.9416 | High Similarity | NPC259834 |
0.9416 | High Similarity | NPC472876 |
0.9416 | High Similarity | NPC473043 |
0.9404 | High Similarity | NPC470605 |
0.9404 | High Similarity | NPC470603 |
0.9404 | High Similarity | NPC470604 |
0.9396 | High Similarity | NPC213723 |
0.9396 | High Similarity | NPC214454 |
0.9396 | High Similarity | NPC106025 |
0.9396 | High Similarity | NPC477240 |
0.9359 | High Similarity | NPC221342 |
0.9359 | High Similarity | NPC189564 |
0.9359 | High Similarity | NPC142142 |
0.9359 | High Similarity | NPC308404 |
0.9359 | High Similarity | NPC203145 |
0.9359 | High Similarity | NPC88789 |
0.9359 | High Similarity | NPC477613 |
0.9359 | High Similarity | NPC145038 |
0.9359 | High Similarity | NPC276222 |
0.9359 | High Similarity | NPC186816 |
0.9359 | High Similarity | NPC262222 |
0.9359 | High Similarity | NPC89809 |
0.9359 | High Similarity | NPC8856 |
0.9359 | High Similarity | NPC56077 |
0.9359 | High Similarity | NPC115674 |
0.9359 | High Similarity | NPC68592 |
0.9359 | High Similarity | NPC197285 |
0.9359 | High Similarity | NPC298666 |
0.9359 | High Similarity | NPC473278 |
0.9359 | High Similarity | NPC476470 |
0.9359 | High Similarity | NPC118284 |
0.9359 | High Similarity | NPC256188 |
0.9359 | High Similarity | NPC253662 |
0.9359 | High Similarity | NPC274618 |
0.9359 | High Similarity | NPC21100 |
0.9359 | High Similarity | NPC281131 |
0.9359 | High Similarity | NPC210073 |
0.9359 | High Similarity | NPC260504 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC39360 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 |
---|---|---|---|
0.9799 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9241 | High Similarity | NPD7054 | Approved |
0.9241 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.9182 | High Similarity | NPD7472 | Approved |
0.9139 | High Similarity | NPD4380 | Phase 2 |
0.9125 | High Similarity | NPD6797 | Phase 2 |
0.9068 | High Similarity | NPD7251 | Discontinued |
0.9062 | High Similarity | NPD7074 | Phase 3 |
0.9057 | High Similarity | NPD3818 | Discontinued |
0.9012 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9012 | High Similarity | NPD7808 | Phase 3 |
0.8844 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8844 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8784 | High Similarity | NPD1549 | Phase 2 |
0.8693 | High Similarity | NPD5403 | Approved |
0.8671 | High Similarity | NPD7075 | Discontinued |
0.8654 | High Similarity | NPD6801 | Discontinued |
0.8654 | High Similarity | NPD1934 | Approved |
0.8606 | High Similarity | NPD6559 | Discontinued |
0.8599 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.858 | High Similarity | NPD6166 | Phase 2 |
0.858 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.858 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD5401 | Approved |
0.8562 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8497 | Intermediate Similarity | NPD1511 | Approved |
0.8497 | Intermediate Similarity | NPD6799 | Approved |
0.8481 | Intermediate Similarity | NPD2801 | Approved |
0.8481 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8471 | Intermediate Similarity | NPD7411 | Suspended |
0.8456 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8442 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8428 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8428 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8428 | Intermediate Similarity | NPD5402 | Approved |
0.84 | Intermediate Similarity | NPD2796 | Approved |
0.8387 | Intermediate Similarity | NPD1512 | Approved |
0.8375 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8188 | Intermediate Similarity | NPD1240 | Approved |
0.8176 | Intermediate Similarity | NPD6599 | Discontinued |
0.8148 | Intermediate Similarity | NPD3882 | Suspended |
0.8137 | Intermediate Similarity | NPD7819 | Suspended |
0.8079 | Intermediate Similarity | NPD1607 | Approved |
0.8065 | Intermediate Similarity | NPD3750 | Approved |
0.8065 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.8061 | Intermediate Similarity | NPD6959 | Discontinued |
0.8024 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7978 | Intermediate Similarity | NPD7584 | Approved |
0.7965 | Intermediate Similarity | NPD8313 | Approved |
0.7965 | Intermediate Similarity | NPD8312 | Approved |
0.7955 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7937 | Intermediate Similarity | NPD1653 | Approved |
0.7933 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7929 | Intermediate Similarity | NPD3751 | Discontinued |
0.7922 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7914 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7904 | Intermediate Similarity | NPD3787 | Discontinued |
0.7892 | Intermediate Similarity | NPD5494 | Approved |
0.7879 | Intermediate Similarity | NPD3749 | Approved |
0.7834 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7821 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7818 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7808 | Intermediate Similarity | NPD1091 | Approved |
0.7778 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7771 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD3748 | Approved |
0.7697 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7692 | Intermediate Similarity | NPD6232 | Discontinued |
0.768 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7662 | Intermediate Similarity | NPD1933 | Approved |
0.7661 | Intermediate Similarity | NPD7473 | Discontinued |
0.7654 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.765 | Intermediate Similarity | NPD6776 | Approved |
0.765 | Intermediate Similarity | NPD6782 | Approved |
0.765 | Intermediate Similarity | NPD6777 | Approved |
0.765 | Intermediate Similarity | NPD6781 | Approved |
0.765 | Intermediate Similarity | NPD6778 | Approved |
0.765 | Intermediate Similarity | NPD6780 | Approved |
0.765 | Intermediate Similarity | NPD6779 | Approved |
0.7644 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7633 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7628 | Intermediate Similarity | NPD7033 | Discontinued |
0.76 | Intermediate Similarity | NPD1203 | Approved |
0.7597 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7597 | Intermediate Similarity | NPD1613 | Approved |
0.7568 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7566 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7553 | Intermediate Similarity | NPD7585 | Approved |
0.7547 | Intermediate Similarity | NPD2800 | Approved |
0.7547 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7546 | Intermediate Similarity | NPD920 | Approved |
0.7534 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7531 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7527 | Intermediate Similarity | NPD7435 | Discontinued |
0.7516 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD7228 | Approved |
0.7513 | Intermediate Similarity | NPD8151 | Discontinued |
0.75 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD7583 | Approved |
0.75 | Intermediate Similarity | NPD6651 | Approved |
0.7486 | Intermediate Similarity | NPD5953 | Discontinued |
0.7473 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7473 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7471 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7468 | Intermediate Similarity | NPD2935 | Discontinued |
0.7468 | Intermediate Similarity | NPD2313 | Discontinued |
0.7455 | Intermediate Similarity | NPD7458 | Discontinued |
0.7451 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7442 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7438 | Intermediate Similarity | NPD1243 | Approved |
0.7436 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7436 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7435 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7435 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7434 | Intermediate Similarity | NPD2798 | Approved |
0.7433 | Intermediate Similarity | NPD7698 | Approved |
0.7433 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7433 | Intermediate Similarity | NPD7697 | Approved |
0.7425 | Intermediate Similarity | NPD37 | Approved |
0.7423 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7423 | Intermediate Similarity | NPD2532 | Approved |
0.7423 | Intermediate Similarity | NPD2534 | Approved |
0.7423 | Intermediate Similarity | NPD2533 | Approved |
0.7421 | Intermediate Similarity | NPD7266 | Discontinued |
0.7417 | Intermediate Similarity | NPD3225 | Approved |
0.7412 | Intermediate Similarity | NPD6234 | Discontinued |
0.7399 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7396 | Intermediate Similarity | NPD4966 | Approved |
0.7396 | Intermediate Similarity | NPD4965 | Approved |
0.7396 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7394 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7394 | Intermediate Similarity | NPD7871 | Phase 2 |
0.738 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7377 | Intermediate Similarity | NPD6534 | Approved |
0.7377 | Intermediate Similarity | NPD6535 | Approved |
0.7372 | Intermediate Similarity | NPD943 | Approved |
0.7368 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7362 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7355 | Intermediate Similarity | NPD6798 | Discontinued |
0.7355 | Intermediate Similarity | NPD3268 | Approved |
0.7355 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7348 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7338 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD422 | Phase 1 |
0.7333 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7312 | Intermediate Similarity | NPD2344 | Approved |
0.731 | Intermediate Similarity | NPD919 | Approved |
0.7308 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7296 | Intermediate Similarity | NPD2799 | Discontinued |
0.7292 | Intermediate Similarity | NPD7874 | Approved |
0.7292 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7285 | Intermediate Similarity | NPD9717 | Approved |
0.7278 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7258 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7258 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7255 | Intermediate Similarity | NPD2797 | Approved |
0.7254 | Intermediate Similarity | NPD7801 | Approved |
0.725 | Intermediate Similarity | NPD6100 | Approved |
0.725 | Intermediate Similarity | NPD6099 | Approved |
0.7246 | Intermediate Similarity | NPD3226 | Approved |
0.7241 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7239 | Intermediate Similarity | NPD6190 | Approved |
0.7225 | Intermediate Similarity | NPD1247 | Approved |
0.7219 | Intermediate Similarity | NPD6844 | Discontinued |
0.7215 | Intermediate Similarity | NPD230 | Phase 1 |
0.7179 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7152 | Intermediate Similarity | NPD7390 | Discontinued |
0.7151 | Intermediate Similarity | NPD7240 | Approved |
0.7143 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7143 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7135 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7135 | Intermediate Similarity | NPD4288 | Approved |
0.7134 | Intermediate Similarity | NPD2309 | Approved |
0.7125 | Intermediate Similarity | NPD7097 | Phase 1 |
0.712 | Intermediate Similarity | NPD8319 | Approved |
0.712 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7117 | Intermediate Similarity | NPD2654 | Approved |
0.7108 | Intermediate Similarity | NPD4662 | Approved |
0.7108 | Intermediate Similarity | NPD4661 | Approved |
0.7107 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7107 | Intermediate Similarity | NPD6355 | Discontinued |
0.7107 | Intermediate Similarity | NPD447 | Suspended |
0.7099 | Intermediate Similarity | NPD2346 | Discontinued |
0.7081 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7073 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7067 | Intermediate Similarity | NPD9545 | Approved |
0.7059 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7059 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD2424 | Discontinued |
0.7049 | Intermediate Similarity | NPD8150 | Discontinued |
0.7032 | Intermediate Similarity | NPD3266 | Approved |
0.7032 | Intermediate Similarity | NPD3267 | Approved |
0.7025 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7019 | Intermediate Similarity | NPD4978 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
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.