Molecular Weight:   | 152.12 |
Volume:   | 170.557 |
LogP:   | 2.338 |
LogD:   | 2.278 |
LogS:   | -2.116 |
# Rotatable Bonds:   | 0 |
TPSA:   | 17.07 |
# H-Bond Aceptor:   | 1 |
# H-Bond Donor:   | 0 |
# Rings:   | 2 |
# Heavy Atoms:   | 1 |
QED Drug-Likeness Score:   | 0.521 |
Synthetic Accessibility Score:   | 4.468 |
Fsp3:   | 0.9 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.618 |
MDCK Permeability:   | 2.2207366782822646e-05 |
Pgp-inhibitor:   | 0.012 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.011 |
30% Bioavailability (F30%):   | 0.01 |
Blood-Brain-Barrier Penetration (BBB):   | 0.654 |
Plasma Protein Binding (PPB):   | 76.52506256103516% |
Volume Distribution (VD):   | 0.938 |
Pgp-substrate:   | 40.05387878417969% |
CYP1A2-inhibitor:   | 0.042 |
CYP1A2-substrate:   | 0.906 |
CYP2C19-inhibitor:   | 0.447 |
CYP2C19-substrate:   | 0.927 |
CYP2C9-inhibitor:   | 0.082 |
CYP2C9-substrate:   | 0.767 |
CYP2D6-inhibitor:   | 0.01 |
CYP2D6-substrate:   | 0.551 |
CYP3A4-inhibitor:   | 0.083 |
CYP3A4-substrate:   | 0.378 |
Clearance (CL):   | 11.416 |
Half-life (T1/2):   | 0.66 |
hERG Blockers:   | 0.004 |
Human Hepatotoxicity (H-HT):   | 0.26 |
Drug-inuced Liver Injury (DILI):   | 0.095 |
AMES Toxicity:   | 0.018 |
Rat Oral Acute Toxicity:   | 0.13 |
Maximum Recommended Daily Dose:   | 0.106 |
Skin Sensitization:   | 0.058 |
Carcinogencity:   | 0.348 |
Eye Corrosion:   | 0.896 |
Eye Irritation:   | 0.932 |
Respiratory Toxicity:   | 0.973 |
Natural Product ID:   | NPC258672 |
Common Name*:   | Fenchone |
IUPAC Name:   | 2,2,4-trimethylbicyclo[2.2.1]heptan-3-one |
Synonyms:   | |
Standard InCHIKey:   | LHXDLQBQYFFVNW-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3 |
SMILES:   | O=C1C2(C)CCC(C1(C)C)C2 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL2268554 |
PubChem CID:   |
14525 |
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 |
---|---|---|---|---|---|---|---|---|
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1007/s00217-007-0799-1] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1016/0031-9422(86)88033-5] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | whole plant | n.a. | n.a. | DOI[10.1016/j.tetlet.2016.12.029] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94055-X] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | rhizome | n.a. | DOI[10.1021/np100392m] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | flower | n.a. | DOI[10.3390/70200245] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | leaves | Soorkesh Valley, Gollestan, Iran | n.a. |
PMID[15104493] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | Leaves and branches | Soorkesh Valley, Gollestan, Iran | n.a. |
PMID[15104493] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | seed | n.a. |
PMID[17345316] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | flower bud | n.a. |
PMID[17628872] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19370929] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[20879743] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21574561] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21807513] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22080044] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[22381047] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23738470] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | n.a. | root | n.a. |
PMID[23738470] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23747095] |
NPO18068 | Curcuma phaeocaulis | Species | Zingiberaceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[23755850] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24617303] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[25275213] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25612070] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29192771] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6387056] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | flower bud | n.a. |
PMID[7779269] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9868158] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | stem | n.a. | Database[Article] |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | Tissue Culture | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | n.a. | n.a. | Database[FooDB] |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Shoot Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Sprout Seedling | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1479 | Amomum longiligulare | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15294 | Magnolia salicifolia | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1918 | Magnolia kobus | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1631 | Amomum xanthioides | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11820 | Amomum villosum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO42012 | Rosmarinus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15294 | Magnolia salicifolia | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11820 | Amomum villosum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1479 | Amomum longiligulare | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1631 | Amomum xanthioides | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1918 | Magnolia kobus | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1631 | Amomum xanthioides | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30296 | Ables balsamea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12468 | Asarum heterotropoides | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15294 | Magnolia salicifolia | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4659 | Asiasarum heterotropoides | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12468 | Asarum heterotropoides | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1479 | Amomum longiligulare | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1918 | Magnolia kobus | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15294 | Magnolia salicifolia | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29078 | Asiasarum sieboldii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1631 | Amomum xanthioides | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18068 | Curcuma phaeocaulis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29010 | Amomum compactum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11820 | Amomum villosum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29078 | Asiasarum sieboldii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6336 | Asarum sieboldii | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12468 | Asarum heterotropoides | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7929 | Curcuma zedoaria | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18811 | Magnolia biondii | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12322 | Amomum krervanh | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11820 | Amomum villosum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22741 | Curcuma kwangsiensis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20414 | Ocimum basilicum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17494 | Prunella vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1918 | Magnolia kobus | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15294 | Magnolia salicifolia | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18068 | Curcuma phaeocaulis | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13274 | Illicium verum | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2618 | Curcuma wenyujin | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4659 | Asiasarum heterotropoides | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28256 | Platycladus orientalis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6701 | Cinnamomum camphora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1631 | Amomum xanthioides | Species | Zingiberaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO13274 | NPC258672 | Other | Fruit | 0.1 | 0.1 | 0.1 | mg/100g | Database [DUKE] |
NPO42012 | NPC258672 | Other | Plant | 25 | 25 | 25 | mg/100g | Database [DUKE] |
NPO20414 | NPC258672 | Raw | Plant | 3 | 3 | 3 | mg/100g | Database [DUKE] |
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 90.67 | % | PMID[493466] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 84.14 | % | PMID[493466] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 79.83 | % | PMID[493466] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 53.79 | % | PMID[493466] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Ki | = | 400000.0 | nM | PMID[493466] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | EC50 | > | 50.0 | microg/cm2 | PMID[493464] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | EC50 | > | 50.0 | microg/cm2 | PMID[493464] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | Activity | = | 91.0 | % | PMID[493464] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | Activity | = | 100.0 | % | PMID[493464] |
NPT348 | Organism | Myzus persicae | Myzus persicae | Activity | = | 30.0 | % | PMID[493464] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 100.0 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 46.7 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 50.0 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 83.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 66.7 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 53.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 93.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 23.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 90.0 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 73.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 63.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 56.7 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 36.7 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 33.3 | % | PMID[493465] |
NPT1275 | Organism | Leptinotarsa decemlineata | Leptinotarsa decemlineata | mortality | = | 13.3 | % | PMID[493465] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | LD50 | = | 6.16 | g/Kg | PMID[493467] |
NPT2 | Others | Unspecified | Potency | n.a. | 3 | nM | PubChem BioAssay data set |
☑ 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 NPC258672 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 | NPC247786 |
1.0 | High Similarity | NPC293343 |
0.9778 | High Similarity | NPC294440 |
0.9574 | High Similarity | NPC274182 |
0.9556 | High Similarity | NPC173996 |
0.9556 | High Similarity | NPC40249 |
0.9556 | High Similarity | NPC131981 |
0.8936 | High Similarity | NPC20017 |
0.8723 | High Similarity | NPC98246 |
0.8723 | High Similarity | NPC83187 |
0.8723 | High Similarity | NPC285814 |
0.8113 | Intermediate Similarity | NPC184819 |
0.8036 | Intermediate Similarity | NPC270042 |
0.7963 | Intermediate Similarity | NPC143597 |
0.7963 | Intermediate Similarity | NPC151464 |
0.7963 | Intermediate Similarity | NPC474105 |
0.7925 | Intermediate Similarity | NPC53245 |
0.7925 | Intermediate Similarity | NPC288296 |
0.7778 | Intermediate Similarity | NPC223315 |
0.75 | Intermediate Similarity | NPC18397 |
0.7458 | Intermediate Similarity | NPC472306 |
0.7447 | Intermediate Similarity | NPC59570 |
0.7447 | Intermediate Similarity | NPC135077 |
0.7447 | Intermediate Similarity | NPC215118 |
0.7447 | Intermediate Similarity | NPC45270 |
0.7347 | Intermediate Similarity | NPC171783 |
0.7234 | Intermediate Similarity | NPC141634 |
0.7049 | Intermediate Similarity | NPC128608 |
0.6897 | Remote Similarity | NPC267626 |
0.6897 | Remote Similarity | NPC49575 |
0.6897 | Remote Similarity | NPC55004 |
0.6842 | Remote Similarity | NPC307063 |
0.6842 | Remote Similarity | NPC200258 |
0.6825 | Remote Similarity | NPC43300 |
0.6825 | Remote Similarity | NPC168824 |
0.6825 | Remote Similarity | NPC96812 |
0.6825 | Remote Similarity | NPC39462 |
0.6825 | Remote Similarity | NPC189917 |
0.6825 | Remote Similarity | NPC107704 |
0.6727 | Remote Similarity | NPC236623 |
0.6721 | Remote Similarity | NPC213152 |
0.6716 | Remote Similarity | NPC248567 |
0.6716 | Remote Similarity | NPC52667 |
0.6615 | Remote Similarity | NPC473225 |
0.6615 | Remote Similarity | NPC20610 |
0.6613 | Remote Similarity | NPC165695 |
0.661 | Remote Similarity | NPC230823 |
0.6567 | Remote Similarity | NPC197701 |
0.6562 | Remote Similarity | NPC323005 |
0.6557 | Remote Similarity | NPC25853 |
0.6522 | Remote Similarity | NPC132064 |
0.6515 | Remote Similarity | NPC477857 |
0.6515 | Remote Similarity | NPC474962 |
0.6515 | Remote Similarity | NPC182815 |
0.6508 | Remote Similarity | NPC212210 |
0.65 | Remote Similarity | NPC94991 |
0.65 | Remote Similarity | NPC266295 |
0.65 | Remote Similarity | NPC127798 |
0.65 | Remote Similarity | NPC30215 |
0.6418 | Remote Similarity | NPC35734 |
0.6418 | Remote Similarity | NPC307176 |
0.6418 | Remote Similarity | NPC214770 |
0.6418 | Remote Similarity | NPC40574 |
0.6418 | Remote Similarity | NPC477856 |
0.6418 | Remote Similarity | NPC282593 |
0.6418 | Remote Similarity | NPC108131 |
0.6418 | Remote Similarity | NPC159577 |
0.6393 | Remote Similarity | NPC259261 |
0.6379 | Remote Similarity | NPC319589 |
0.6379 | Remote Similarity | NPC202146 |
0.6379 | Remote Similarity | NPC32222 |
0.6338 | Remote Similarity | NPC169389 |
0.6338 | Remote Similarity | NPC475932 |
0.6338 | Remote Similarity | NPC74685 |
0.6324 | Remote Similarity | NPC110615 |
0.6324 | Remote Similarity | NPC234707 |
0.6324 | Remote Similarity | NPC58057 |
0.6324 | Remote Similarity | NPC305501 |
0.6324 | Remote Similarity | NPC5701 |
0.6324 | Remote Similarity | NPC320549 |
0.6324 | Remote Similarity | NPC151018 |
0.6324 | Remote Similarity | NPC473267 |
0.6324 | Remote Similarity | NPC470078 |
0.6324 | Remote Similarity | NPC223187 |
0.6324 | Remote Similarity | NPC115023 |
0.6324 | Remote Similarity | NPC156277 |
0.6308 | Remote Similarity | NPC42060 |
0.6308 | Remote Similarity | NPC268736 |
0.6308 | Remote Similarity | NPC477931 |
0.629 | Remote Similarity | NPC84218 |
0.6286 | Remote Similarity | NPC155441 |
0.6269 | Remote Similarity | NPC213178 |
0.6269 | Remote Similarity | NPC196197 |
0.6269 | Remote Similarity | NPC139397 |
0.6269 | Remote Similarity | NPC324607 |
0.6269 | Remote Similarity | NPC321732 |
0.6269 | Remote Similarity | NPC131892 |
0.6269 | Remote Similarity | NPC327728 |
0.6269 | Remote Similarity | NPC6120 |
0.625 | Remote Similarity | NPC228911 |
0.625 | Remote Similarity | NPC116906 |
0.625 | Remote Similarity | NPC473902 |
0.6232 | Remote Similarity | NPC474123 |
0.6232 | Remote Similarity | NPC470044 |
0.6232 | Remote Similarity | NPC474228 |
0.6232 | Remote Similarity | NPC310766 |
0.6232 | Remote Similarity | NPC470045 |
0.6232 | Remote Similarity | NPC303613 |
0.6232 | Remote Similarity | NPC251705 |
0.6232 | Remote Similarity | NPC232112 |
0.6222 | Remote Similarity | NPC321646 |
0.6212 | Remote Similarity | NPC474221 |
0.6212 | Remote Similarity | NPC478180 |
0.6212 | Remote Similarity | NPC475523 |
0.6212 | Remote Similarity | NPC130459 |
0.619 | Remote Similarity | NPC475795 |
0.619 | Remote Similarity | NPC60565 |
0.619 | Remote Similarity | NPC83088 |
0.6176 | Remote Similarity | NPC251929 |
0.6176 | Remote Similarity | NPC2634 |
0.6176 | Remote Similarity | NPC265782 |
0.6176 | Remote Similarity | NPC260040 |
0.6176 | Remote Similarity | NPC476731 |
0.617 | Remote Similarity | NPC248190 |
0.6154 | Remote Similarity | NPC157518 |
0.6143 | Remote Similarity | NPC255021 |
0.6143 | Remote Similarity | NPC472854 |
0.6143 | Remote Similarity | NPC159497 |
0.6143 | Remote Similarity | NPC254340 |
0.6122 | Remote Similarity | NPC69245 |
0.6087 | Remote Similarity | NPC472309 |
0.6087 | Remote Similarity | NPC89310 |
0.6087 | Remote Similarity | NPC54123 |
0.6087 | Remote Similarity | NPC126642 |
0.6066 | Remote Similarity | NPC115385 |
0.6066 | Remote Similarity | NPC192427 |
0.6066 | Remote Similarity | NPC150713 |
0.6066 | Remote Similarity | NPC29976 |
0.6061 | Remote Similarity | NPC176171 |
0.6056 | Remote Similarity | NPC255650 |
0.6056 | Remote Similarity | NPC472311 |
0.6056 | Remote Similarity | NPC174964 |
0.6056 | Remote Similarity | NPC97534 |
0.6056 | Remote Similarity | NPC21220 |
0.6056 | Remote Similarity | NPC195155 |
0.6056 | Remote Similarity | NPC273366 |
0.6056 | Remote Similarity | NPC72444 |
0.6056 | Remote Similarity | NPC293803 |
0.6056 | Remote Similarity | NPC125767 |
0.6042 | Remote Similarity | NPC121215 |
0.6038 | Remote Similarity | NPC141777 |
0.6038 | Remote Similarity | NPC166362 |
0.6038 | Remote Similarity | NPC227670 |
0.6032 | Remote Similarity | NPC66145 |
0.6032 | Remote Similarity | NPC127582 |
0.6032 | Remote Similarity | NPC478126 |
0.6029 | Remote Similarity | NPC252032 |
0.6029 | Remote Similarity | NPC469941 |
0.6029 | Remote Similarity | NPC319671 |
0.6029 | Remote Similarity | NPC64466 |
0.6029 | Remote Similarity | NPC476734 |
0.6 | Remote Similarity | NPC469662 |
0.6 | Remote Similarity | NPC79887 |
0.6 | Remote Similarity | NPC285371 |
0.6 | Remote Similarity | NPC475124 |
0.6 | Remote Similarity | NPC196434 |
0.6 | Remote Similarity | NPC42403 |
0.6 | Remote Similarity | NPC221192 |
0.6 | Remote Similarity | NPC222997 |
0.6 | Remote Similarity | NPC6697 |
0.6 | Remote Similarity | NPC29561 |
0.6 | Remote Similarity | NPC4962 |
0.6 | Remote Similarity | NPC153439 |
0.5972 | Remote Similarity | NPC475742 |
0.5972 | Remote Similarity | NPC5767 |
0.5972 | Remote Similarity | NPC69408 |
0.5972 | Remote Similarity | NPC472487 |
0.5972 | Remote Similarity | NPC472486 |
0.5968 | Remote Similarity | NPC27610 |
0.5968 | Remote Similarity | NPC56905 |
0.5946 | Remote Similarity | NPC31302 |
0.5946 | Remote Similarity | NPC245029 |
0.5942 | Remote Similarity | NPC246722 |
0.5942 | Remote Similarity | NPC151045 |
0.5942 | Remote Similarity | NPC477929 |
0.5942 | Remote Similarity | NPC477850 |
0.5938 | Remote Similarity | NPC306750 |
0.5915 | Remote Similarity | NPC474796 |
0.5915 | Remote Similarity | NPC280026 |
0.5915 | Remote Similarity | NPC474797 |
0.5915 | Remote Similarity | NPC167702 |
0.5915 | Remote Similarity | NPC133922 |
0.5915 | Remote Similarity | NPC309852 |
0.5915 | Remote Similarity | NPC329866 |
0.5909 | Remote Similarity | NPC469791 |
0.5902 | Remote Similarity | NPC20603 |
0.589 | Remote Similarity | NPC23884 |
0.589 | Remote Similarity | NPC264602 |
0.589 | Remote Similarity | NPC477918 |
0.589 | Remote Similarity | NPC471151 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC258672 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 |
---|---|---|---|
0.9556 | High Similarity | NPD345 | Approved |
0.9556 | High Similarity | NPD343 | Approved |
0.9556 | High Similarity | NPD344 | Approved |
0.6935 | Remote Similarity | NPD3171 | Clinical (unspecified phase) |
0.6615 | Remote Similarity | NPD5360 | Phase 3 |
0.6615 | Remote Similarity | NPD5361 | Clinical (unspecified phase) |
0.6562 | Remote Similarity | NPD4224 | Phase 2 |
0.6418 | Remote Similarity | NPD4747 | Approved |
0.6418 | Remote Similarity | NPD4789 | Approved |
0.6364 | Remote Similarity | NPD3621 | Clinical (unspecified phase) |
0.6324 | Remote Similarity | NPD6081 | Approved |
0.6324 | Remote Similarity | NPD4758 | Discontinued |
0.6324 | Remote Similarity | NPD4808 | Clinical (unspecified phase) |
0.6324 | Remote Similarity | NPD4809 | Clinical (unspecified phase) |
0.6269 | Remote Similarity | NPD3698 | Phase 2 |
0.6269 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6269 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6269 | Remote Similarity | NPD4137 | Phase 3 |
0.6176 | Remote Similarity | NPD4244 | Approved |
0.6176 | Remote Similarity | NPD4691 | Approved |
0.6176 | Remote Similarity | NPD4245 | Approved |
0.6143 | Remote Similarity | NPD5733 | Approved |
0.6143 | Remote Similarity | NPD4687 | Approved |
0.6087 | Remote Similarity | NPD5777 | Approved |
0.6087 | Remote Similarity | NPD5276 | Approved |
0.5915 | Remote Similarity | NPD6113 | Clinical (unspecified phase) |
0.5915 | Remote Similarity | NPD4058 | Approved |
0.5849 | Remote Similarity | NPD387 | Clinical (unspecified phase) |
0.5833 | Remote Similarity | NPD3703 | Phase 2 |
0.5833 | Remote Similarity | NPD3702 | Approved |
0.5811 | Remote Similarity | NPD5364 | Discontinued |
0.5753 | Remote Similarity | NPD6117 | Approved |
0.5714 | Remote Similarity | NPD287 | Approved |
0.5676 | Remote Similarity | NPD6116 | Phase 1 |
0.5625 | Remote Similarity | NPD3198 | Approved |
0.56 | Remote Similarity | NPD6115 | Approved |
0.56 | Remote Similarity | NPD3671 | Phase 1 |
0.56 | Remote Similarity | NPD4777 | Suspended |
0.56 | Remote Similarity | NPD6118 | Approved |
0.56 | Remote Similarity | NPD6114 | Approved |
0.56 | Remote Similarity | NPD3617 | Approved |
0.56 | Remote Similarity | NPD6697 | Approved |
0.56 | Remote Similarity | NPD4776 | Phase 2 |
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.