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 | n.a. | flower bud | n.a. |
PMID[21942812] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | flower buds | Henan province, China | 2005-MAY |
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] |
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] | |
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] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | Roots | 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] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10316 | Glechoma longituba | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14602 | Vitex negundo | 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] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10316 | Glechoma longituba | 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] |
NPO20440 | Chrysanthemum x morifolium | 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] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9865 | Cichorium intybus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | 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] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | 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] |
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] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1524 | Rosa rugosa | Species | Rosaceae | 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] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | 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] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | 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] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | 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] |
NPO9865 | Cichorium intybus | Species | Asteraceae | 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] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | 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] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | 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] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | 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] |
NPO12935 | Thymus quinquecostatus | 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] |
NPO16039 | Scutellaria barbata | Species | Lamiaceae | 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] |
NPO16931 | Cichorium glandulosum | Species | Asteraceae | 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] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | 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] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | 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] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | 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] |
NPO25902 | Glechoma grandis | 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] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10316 | Glechoma longituba | 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] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | 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] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11577 | Buddleja officinalis | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | 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] |
NPO24093 | Drynaria fortunei | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16039 | Scutellaria barbata | 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] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | 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.