Molecular Weight:   | 341.16 |
Volume:   | 350.589 |
LogP:   | 0.336 |
LogD:   | 2.717 |
LogS:   | 0.013 |
# Rotatable Bonds:   | 2 |
TPSA:   | 61.75 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 1 |
# Rings:   | 4 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.852 |
Synthetic Accessibility Score:   | 3.903 |
Fsp3:   | 0.4 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.636 |
MDCK Permeability:   | 1.4116712009126786e-05 |
Pgp-inhibitor:   | 0.001 |
Pgp-substrate:   | 0.995 |
Human Intestinal Absorption (HIA):   | 0.959 |
20% Bioavailability (F20%):   | 0.999 |
30% Bioavailability (F30%):   | 0.998 |
Blood-Brain-Barrier Penetration (BBB):   | 0.219 |
Plasma Protein Binding (PPB):   | 46.89666748046875% |
Volume Distribution (VD):   | 2.084 |
Pgp-substrate:   | 29.15228271484375% |
CYP1A2-inhibitor:   | 0.099 |
CYP1A2-substrate:   | 0.968 |
CYP2C19-inhibitor:   | 0.021 |
CYP2C19-substrate:   | 0.321 |
CYP2C9-inhibitor:   | 0.003 |
CYP2C9-substrate:   | 0.573 |
CYP2D6-inhibitor:   | 0.009 |
CYP2D6-substrate:   | 0.909 |
CYP3A4-inhibitor:   | 0.067 |
CYP3A4-substrate:   | 0.691 |
Clearance (CL):   | 3.551 |
Half-life (T1/2):   | 0.848 |
hERG Blockers:   | 0.062 |
Human Hepatotoxicity (H-HT):   | 0.092 |
Drug-inuced Liver Injury (DILI):   | 0.025 |
AMES Toxicity:   | 0.301 |
Rat Oral Acute Toxicity:   | 0.904 |
Maximum Recommended Daily Dose:   | 0.969 |
Skin Sensitization:   | 0.128 |
Carcinogencity:   | 0.068 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.02 |
Respiratory Toxicity:   | 0.773 |
Natural Product ID:   | NPC81218 |
Common Name*:   | Magnoflorine Iodide |
IUPAC Name:   | (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-1,11-diol;iodide |
Synonyms:   | Magnoflorine Iodide |
Standard InCHIKey:   | ODRHNGNRVVELAJ-ZOWNYOTGSA-N |
Standard InCHI:   | InChI=1S/C20H23NO4.HI/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1 |
SMILES:   | COc1cc2CC[N+]([C@@H]3c2c(c1[O-])c1c(C3)ccc(c1O)OC)(C)C.I |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL494052 |
PubChem CID:   |
6451920 |
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 |
---|---|---|---|---|---|---|---|---|
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.3987/COM-96-7609.] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10075784] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[10096848] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | root and stem | n.a. | n.a. |
PMID[10096848] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | root | n.a. |
PMID[10096848] |
NPO11635 | Thalictrum minus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10924164] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[12880323] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1431939] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038566] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1659613] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16964757] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[17918910] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18081254] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[18175990] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[18991207] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[19086868] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20097074] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | essential oil | Tibet | n.a. |
PMID[20944522] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21353775] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22080044] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23059629] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | bark | n.a. |
PMID[23823874] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28541690] |
NPO31054 | Epimedium brevicornum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29338226] |
NPO20412 | Magnolia grandiflora | Species | Magnoliaceae | Eukaryota | Wood | n.a. | n.a. |
PMID[7119806] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23516 | Potentilla discolor | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26419 | Magnolia rostrata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24916 | Aristolochia debilis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4824 | Cocculus trilobus | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22930 | Aristolochia moupinensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7780 | Thalictrum foetidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29316 | Thalictrum baicalense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22242.1 | Phellodendron chinense var. glabriusculum | Varieties | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6913 | Aristolochia sipho | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23519 | Coptis teetoides | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30952 | Mahonia bealei | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2114.1 | Thalictrum minus var. hypoleucum | Varieties | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30280 | Mahonia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30288 | Thalictrum thunbergii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8994 | Berberis kawakamii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20412 | Magnolia grandiflora | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31574 | Mahonia fortunei | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23020 | Aristolochia fangchi | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11635 | Thalictrum minus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31054 | Epimedium brevicornum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9279 | Thalictrum dasycarpum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23020 | Aristolochia fangchi | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11635 | Thalictrum minus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20412 | Magnolia grandiflora | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6913 | Aristolochia sipho | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24916 | Aristolochia debilis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22242.1 | Phellodendron chinense var. glabriusculum | Varieties | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26419 | Magnolia rostrata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29316 | Thalictrum baicalense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2114.1 | Thalictrum minus var. hypoleucum | Varieties | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23516 | Potentilla discolor | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4824 | Cocculus trilobus | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9279 | Thalictrum dasycarpum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22930 | Aristolochia moupinensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23519 | Coptis teetoides | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8994 | Berberis kawakamii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7780 | Thalictrum foetidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30288 | Thalictrum thunbergii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11635 | Thalictrum minus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20412 | Magnolia grandiflora | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16163 | Aristolochia heterophylla | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22930 | Aristolochia moupinensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23020 | Aristolochia fangchi | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18443 | Aristolochia manshuriensis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24916 | Aristolochia debilis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30280 | Mahonia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4824 | Cocculus trilobus | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31054 | Epimedium brevicornum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31574 | Mahonia fortunei | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24916 | Aristolochia debilis | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14814 | Aristolochia contorta | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20412 | Magnolia grandiflora | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7780 | Thalictrum foetidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12690 | Caltha palustris | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4824 | Cocculus trilobus | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28949 | Croton cumingii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11635 | Thalictrum minus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26419 | Magnolia rostrata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8994 | Berberis kawakamii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15064 | Magnolia denudata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9279 | Thalictrum dasycarpum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23519 | Coptis teetoides | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29316 | Thalictrum baicalense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2114.1 | Thalictrum minus var. hypoleucum | Varieties | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25197 | Magnolia sprengeri | Species | Magnoliaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT91 | Cell Line | KB | Homo sapiens | IC50 | > | 533000.0 | nM | PMID[547014] |
NPT485 | Organism | Plasmodium falciparum (isolate K1 / Thailand) | Plasmodium falciparum K1 | IC50 | > | 107000.0 | nM | PMID[547014] |
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | = | 111000.0 | nM | PMID[547014] |
☑ 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 NPC81218 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 | NPC158376 |
1.0 | High Similarity | NPC145832 |
1.0 | High Similarity | NPC205421 |
1.0 | High Similarity | NPC474931 |
1.0 | High Similarity | NPC12053 |
1.0 | High Similarity | NPC117188 |
1.0 | High Similarity | NPC306555 |
0.987 | High Similarity | NPC212794 |
0.987 | High Similarity | NPC13504 |
0.987 | High Similarity | NPC306843 |
0.987 | High Similarity | NPC78222 |
0.987 | High Similarity | NPC96603 |
0.987 | High Similarity | NPC253043 |
0.987 | High Similarity | NPC196447 |
0.987 | High Similarity | NPC136508 |
0.987 | High Similarity | NPC477563 |
0.9805 | High Similarity | NPC324144 |
0.9805 | High Similarity | NPC1229 |
0.9675 | High Similarity | NPC166014 |
0.9675 | High Similarity | NPC27410 |
0.9623 | High Similarity | NPC192135 |
0.9623 | High Similarity | NPC477020 |
0.9623 | High Similarity | NPC66341 |
0.9565 | High Similarity | NPC320223 |
0.9565 | High Similarity | NPC114364 |
0.956 | High Similarity | NPC239775 |
0.9545 | High Similarity | NPC476572 |
0.9497 | High Similarity | NPC26240 |
0.9497 | High Similarity | NPC477562 |
0.9497 | High Similarity | NPC69712 |
0.9497 | High Similarity | NPC168753 |
0.9497 | High Similarity | NPC118274 |
0.9441 | High Similarity | NPC128560 |
0.9441 | High Similarity | NPC199465 |
0.9441 | High Similarity | NPC229166 |
0.9416 | High Similarity | NPC325871 |
0.9416 | High Similarity | NPC99659 |
0.9363 | High Similarity | NPC60186 |
0.9308 | High Similarity | NPC81247 |
0.9308 | High Similarity | NPC35627 |
0.9308 | High Similarity | NPC476573 |
0.9268 | High Similarity | NPC474507 |
0.9221 | High Similarity | NPC326316 |
0.9221 | High Similarity | NPC81733 |
0.9217 | High Similarity | NPC135772 |
0.9157 | High Similarity | NPC116284 |
0.9146 | High Similarity | NPC476577 |
0.9146 | High Similarity | NPC148709 |
0.9146 | High Similarity | NPC173416 |
0.913 | High Similarity | NPC247389 |
0.913 | High Similarity | NPC298979 |
0.9096 | High Similarity | NPC476574 |
0.9096 | High Similarity | NPC155442 |
0.9096 | High Similarity | NPC312918 |
0.9096 | High Similarity | NPC477561 |
0.9068 | High Similarity | NPC24264 |
0.9068 | High Similarity | NPC219341 |
0.9068 | High Similarity | NPC476432 |
0.9045 | High Similarity | NPC189266 |
0.9045 | High Similarity | NPC2413 |
0.9045 | High Similarity | NPC184026 |
0.9045 | High Similarity | NPC207757 |
0.9045 | High Similarity | NPC5238 |
0.9045 | High Similarity | NPC469817 |
0.9045 | High Similarity | NPC193949 |
0.9045 | High Similarity | NPC276588 |
0.9045 | High Similarity | NPC110416 |
0.9045 | High Similarity | NPC204828 |
0.9045 | High Similarity | NPC249797 |
0.9045 | High Similarity | NPC295691 |
0.9045 | High Similarity | NPC39701 |
0.9045 | High Similarity | NPC127674 |
0.9045 | High Similarity | NPC172765 |
0.9045 | High Similarity | NPC278799 |
0.9045 | High Similarity | NPC54379 |
0.9042 | High Similarity | NPC248642 |
0.9026 | High Similarity | NPC147390 |
0.9026 | High Similarity | NPC246587 |
0.9026 | High Similarity | NPC428 |
0.9026 | High Similarity | NPC476571 |
0.9026 | High Similarity | NPC24233 |
0.9026 | High Similarity | NPC135538 |
0.9006 | High Similarity | NPC302527 |
0.9006 | High Similarity | NPC16805 |
0.9006 | High Similarity | NPC167546 |
0.9006 | High Similarity | NPC225774 |
0.8988 | High Similarity | NPC156576 |
0.8968 | High Similarity | NPC477565 |
0.8968 | High Similarity | NPC103379 |
0.8961 | High Similarity | NPC321505 |
0.8961 | High Similarity | NPC179825 |
0.8961 | High Similarity | NPC191376 |
0.8951 | High Similarity | NPC13916 |
0.8951 | High Similarity | NPC264850 |
0.8922 | High Similarity | NPC126284 |
0.891 | High Similarity | NPC220858 |
0.891 | High Similarity | NPC97221 |
0.891 | High Similarity | NPC88249 |
0.891 | High Similarity | NPC151895 |
0.891 | High Similarity | NPC192768 |
0.8896 | High Similarity | NPC210918 |
0.8895 | High Similarity | NPC478093 |
0.8889 | High Similarity | NPC82763 |
0.8889 | High Similarity | NPC24465 |
0.8868 | High Similarity | NPC203784 |
0.8868 | High Similarity | NPC186063 |
0.8868 | High Similarity | NPC170503 |
0.8868 | High Similarity | NPC126519 |
0.8855 | High Similarity | NPC477558 |
0.8844 | High Similarity | NPC478092 |
0.8844 | High Similarity | NPC478091 |
0.8844 | High Similarity | NPC473589 |
0.8844 | High Similarity | NPC30182 |
0.8839 | High Similarity | NPC476151 |
0.8831 | High Similarity | NPC185838 |
0.883 | High Similarity | NPC186546 |
0.883 | High Similarity | NPC476576 |
0.882 | High Similarity | NPC160298 |
0.882 | High Similarity | NPC306902 |
0.882 | High Similarity | NPC232924 |
0.882 | High Similarity | NPC266753 |
0.882 | High Similarity | NPC477559 |
0.881 | High Similarity | NPC32154 |
0.8805 | High Similarity | NPC244112 |
0.878 | High Similarity | NPC204947 |
0.878 | High Similarity | NPC210140 |
0.878 | High Similarity | NPC150879 |
0.8772 | High Similarity | NPC320088 |
0.8772 | High Similarity | NPC57036 |
0.8765 | High Similarity | NPC80759 |
0.8765 | High Similarity | NPC79402 |
0.8735 | High Similarity | NPC149090 |
0.8735 | High Similarity | NPC19520 |
0.8735 | High Similarity | NPC231371 |
0.8727 | High Similarity | NPC204908 |
0.8727 | High Similarity | NPC83198 |
0.8721 | High Similarity | NPC275680 |
0.8721 | High Similarity | NPC22115 |
0.872 | High Similarity | NPC124657 |
0.8704 | High Similarity | NPC119649 |
0.8704 | High Similarity | NPC271388 |
0.8704 | High Similarity | NPC235143 |
0.8704 | High Similarity | NPC230956 |
0.8704 | High Similarity | NPC205255 |
0.869 | High Similarity | NPC241704 |
0.8683 | High Similarity | NPC152680 |
0.8683 | High Similarity | NPC190783 |
0.8683 | High Similarity | NPC232386 |
0.8679 | High Similarity | NPC26601 |
0.8675 | High Similarity | NPC6152 |
0.8675 | High Similarity | NPC152212 |
0.8663 | High Similarity | NPC214116 |
0.8659 | High Similarity | NPC276944 |
0.8659 | High Similarity | NPC134858 |
0.8659 | High Similarity | NPC169743 |
0.8659 | High Similarity | NPC238530 |
0.8659 | High Similarity | NPC232514 |
0.8655 | High Similarity | NPC33902 |
0.8655 | High Similarity | NPC276674 |
0.8642 | High Similarity | NPC221864 |
0.8639 | High Similarity | NPC118633 |
0.8639 | High Similarity | NPC148693 |
0.8639 | High Similarity | NPC294790 |
0.8631 | High Similarity | NPC329969 |
0.8625 | High Similarity | NPC477564 |
0.8625 | High Similarity | NPC2295 |
0.8621 | High Similarity | NPC475754 |
0.8616 | High Similarity | NPC277669 |
0.8616 | High Similarity | NPC76213 |
0.8605 | High Similarity | NPC16357 |
0.8605 | High Similarity | NPC95426 |
0.8605 | High Similarity | NPC302245 |
0.8599 | High Similarity | NPC210437 |
0.8599 | High Similarity | NPC106295 |
0.8599 | High Similarity | NPC476144 |
0.8599 | High Similarity | NPC16107 |
0.8599 | High Similarity | NPC51957 |
0.8598 | High Similarity | NPC233650 |
0.8589 | High Similarity | NPC205167 |
0.8589 | High Similarity | NPC249274 |
0.8588 | High Similarity | NPC220961 |
0.8571 | High Similarity | NPC470925 |
0.8571 | High Similarity | NPC328750 |
0.8571 | High Similarity | NPC474915 |
0.8571 | High Similarity | NPC213206 |
0.8571 | High Similarity | NPC78284 |
0.8571 | High Similarity | NPC188163 |
0.8555 | High Similarity | NPC65312 |
0.8555 | High Similarity | NPC139783 |
0.8544 | High Similarity | NPC7467 |
0.8538 | High Similarity | NPC286119 |
0.8538 | High Similarity | NPC474506 |
0.8538 | High Similarity | NPC32413 |
0.8528 | High Similarity | NPC111485 |
0.8506 | High Similarity | NPC314682 |
0.8503 | High Similarity | NPC241055 |
0.8494 | Intermediate Similarity | NPC268503 |
0.8494 | Intermediate Similarity | NPC256012 |
0.8494 | Intermediate Similarity | NPC304659 |
0.8494 | Intermediate Similarity | NPC86144 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC81218 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 |
---|---|---|---|
0.8896 | High Similarity | NPD2420 | Approved |
0.8896 | High Similarity | NPD2421 | Approved |
0.8614 | High Similarity | NPD27 | Approved |
0.8614 | High Similarity | NPD2489 | Approved |
0.8606 | High Similarity | NPD3051 | Approved |
0.8599 | High Similarity | NPD4584 | Approved |
0.8571 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.8555 | High Similarity | NPD7906 | Approved |
0.8554 | High Similarity | NPD2969 | Approved |
0.8554 | High Similarity | NPD2970 | Approved |
0.8488 | Intermediate Similarity | NPD8053 | Approved |
0.8488 | Intermediate Similarity | NPD8054 | Approved |
0.843 | Intermediate Similarity | NPD4577 | Approved |
0.843 | Intermediate Similarity | NPD4578 | Approved |
0.843 | Intermediate Similarity | NPD7313 | Approved |
0.843 | Intermediate Similarity | NPD7312 | Approved |
0.843 | Intermediate Similarity | NPD7311 | Approved |
0.843 | Intermediate Similarity | NPD7310 | Approved |
0.8391 | Intermediate Similarity | NPD4663 | Approved |
0.8382 | Intermediate Similarity | NPD7309 | Approved |
0.8293 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8284 | Intermediate Similarity | NPD2898 | Approved |
0.8176 | Intermediate Similarity | NPD5241 | Discontinued |
0.8166 | Intermediate Similarity | NPD4010 | Discontinued |
0.8155 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD3845 | Phase 1 |
0.8081 | Intermediate Similarity | NPD8099 | Discontinued |
0.8081 | Intermediate Similarity | NPD8252 | Approved |
0.8081 | Intermediate Similarity | NPD8251 | Approved |
0.807 | Intermediate Similarity | NPD4481 | Phase 3 |
0.8045 | Intermediate Similarity | NPD2488 | Approved |
0.8045 | Intermediate Similarity | NPD2490 | Approved |
0.8036 | Intermediate Similarity | NPD7831 | Phase 2 |
0.8036 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.8036 | Intermediate Similarity | NPD7833 | Phase 2 |
0.8035 | Intermediate Similarity | NPD8156 | Discontinued |
0.8011 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7976 | Intermediate Similarity | NPD6788 | Approved |
0.7946 | Intermediate Similarity | NPD3450 | Approved |
0.7946 | Intermediate Similarity | NPD2493 | Approved |
0.7946 | Intermediate Similarity | NPD2494 | Approved |
0.7946 | Intermediate Similarity | NPD3452 | Approved |
0.7939 | Intermediate Similarity | NPD4017 | Approved |
0.7914 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7904 | Intermediate Similarity | NPD7298 | Approved |
0.7853 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7849 | Intermediate Similarity | NPD6071 | Discontinued |
0.7844 | Intermediate Similarity | NPD4773 | Phase 2 |
0.7844 | Intermediate Similarity | NPD4772 | Phase 2 |
0.7819 | Intermediate Similarity | NPD4583 | Approved |
0.7819 | Intermediate Similarity | NPD4582 | Approved |
0.7811 | Intermediate Similarity | NPD2560 | Approved |
0.7811 | Intermediate Similarity | NPD2563 | Approved |
0.7771 | Intermediate Similarity | NPD3110 | Approved |
0.7771 | Intermediate Similarity | NPD3109 | Approved |
0.7766 | Intermediate Similarity | NPD4002 | Approved |
0.7766 | Intermediate Similarity | NPD4004 | Approved |
0.7765 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.773 | Intermediate Similarity | NPD2975 | Approved |
0.773 | Intermediate Similarity | NPD2974 | Approved |
0.773 | Intermediate Similarity | NPD2973 | Approved |
0.7711 | Intermediate Similarity | NPD3639 | Approved |
0.7711 | Intermediate Similarity | NPD6031 | Approved |
0.7711 | Intermediate Similarity | NPD6030 | Approved |
0.7711 | Intermediate Similarity | NPD3641 | Approved |
0.7711 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7709 | Intermediate Similarity | NPD2968 | Approved |
0.7709 | Intermediate Similarity | NPD2971 | Approved |
0.7688 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7688 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD4055 | Discovery |
0.7607 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7606 | Intermediate Similarity | NPD4580 | Approved |
0.7602 | Intermediate Similarity | NPD7047 | Phase 3 |
0.758 | Intermediate Similarity | NPD5156 | Approved |
0.758 | Intermediate Similarity | NPD5155 | Approved |
0.7578 | Intermediate Similarity | NPD1753 | Discontinued |
0.755 | Intermediate Similarity | NPD6997 | Phase 2 |
0.7545 | Intermediate Similarity | NPD6090 | Discontinued |
0.7544 | Intermediate Similarity | NPD2978 | Approved |
0.7544 | Intermediate Similarity | NPD2977 | Approved |
0.7532 | Intermediate Similarity | NPD5718 | Phase 2 |
0.7528 | Intermediate Similarity | NPD6042 | Phase 2 |
0.7528 | Intermediate Similarity | NPD42 | Phase 2 |
0.7516 | Intermediate Similarity | NPD2606 | Approved |
0.7516 | Intermediate Similarity | NPD2605 | Approved |
0.7516 | Intermediate Similarity | NPD3595 | Approved |
0.7516 | Intermediate Similarity | NPD3594 | Approved |
0.7515 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD3060 | Approved |
0.7486 | Intermediate Similarity | NPD7802 | Discontinued |
0.7485 | Intermediate Similarity | NPD4726 | Approved |
0.7485 | Intermediate Similarity | NPD4721 | Approved |
0.7485 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD4725 | Approved |
0.7484 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7468 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7452 | Intermediate Similarity | NPD3636 | Approved |
0.7452 | Intermediate Similarity | NPD3637 | Approved |
0.7452 | Intermediate Similarity | NPD3635 | Approved |
0.7448 | Intermediate Similarity | NPD4040 | Phase 1 |
0.7444 | Intermediate Similarity | NPD6297 | Approved |
0.7381 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7381 | Intermediate Similarity | NPD1424 | Approved |
0.7381 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD4475 | Approved |
0.7375 | Intermediate Similarity | NPD4474 | Approved |
0.7344 | Intermediate Similarity | NPD3448 | Approved |
0.7344 | Intermediate Similarity | NPD2491 | Approved |
0.7344 | Intermediate Similarity | NPD3057 | Approved |
0.733 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7321 | Intermediate Similarity | NPD3124 | Discontinued |
0.7312 | Intermediate Similarity | NPD3145 | Approved |
0.7312 | Intermediate Similarity | NPD3144 | Approved |
0.731 | Intermediate Similarity | NPD4005 | Discontinued |
0.7301 | Intermediate Similarity | NPD6895 | Approved |
0.7301 | Intermediate Similarity | NPD6896 | Approved |
0.7296 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD4237 | Approved |
0.7289 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7288 | Intermediate Similarity | NPD6107 | Approved |
0.7283 | Intermediate Similarity | NPD6853 | Approved |
0.7283 | Intermediate Similarity | NPD6851 | Approved |
0.7277 | Intermediate Similarity | NPD8095 | Phase 1 |
0.7273 | Intermediate Similarity | NPD5709 | Phase 3 |
0.7262 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7262 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD6666 | Approved |
0.7262 | Intermediate Similarity | NPD6667 | Approved |
0.7254 | Intermediate Similarity | NPD3533 | Approved |
0.7254 | Intermediate Similarity | NPD2972 | Approved |
0.7246 | Intermediate Similarity | NPD5754 | Discontinued |
0.7241 | Intermediate Similarity | NPD5772 | Approved |
0.7241 | Intermediate Similarity | NPD5773 | Approved |
0.7235 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7229 | Intermediate Similarity | NPD4257 | Approved |
0.7229 | Intermediate Similarity | NPD4256 | Phase 2 |
0.7228 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7225 | Intermediate Similarity | NPD4420 | Approved |
0.7225 | Intermediate Similarity | NPD6072 | Discontinued |
0.7222 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7219 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7216 | Intermediate Similarity | NPD5604 | Discontinued |
0.7209 | Intermediate Similarity | NPD6523 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD5160 | Discontinued |
0.7202 | Intermediate Similarity | NPD3692 | Discontinued |
0.7198 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7195 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD2122 | Discontinued |
0.7193 | Intermediate Similarity | NPD5976 | Discontinued |
0.7193 | Intermediate Similarity | NPD4727 | Phase 1 |
0.7189 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7176 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7174 | Intermediate Similarity | NPD7549 | Discontinued |
0.7168 | Intermediate Similarity | NPD4678 | Approved |
0.7168 | Intermediate Similarity | NPD4675 | Approved |
0.7157 | Intermediate Similarity | NPD7907 | Approved |
0.7151 | Intermediate Similarity | NPD6747 | Phase 1 |
0.7151 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7143 | Intermediate Similarity | NPD4873 | Discontinued |
0.7143 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD6748 | Discontinued |
0.7135 | Intermediate Similarity | NPD5677 | Discontinued |
0.7135 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD2230 | Approved |
0.7134 | Intermediate Similarity | NPD823 | Approved |
0.7134 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD2232 | Approved |
0.7134 | Intermediate Similarity | NPD2233 | Approved |
0.7134 | Intermediate Similarity | NPD817 | Approved |
0.7126 | Intermediate Similarity | NPD7037 | Approved |
0.7118 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7118 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7111 | Intermediate Similarity | NPD6687 | Approved |
0.7111 | Intermediate Similarity | NPD6688 | Approved |
0.7107 | Intermediate Similarity | NPD3053 | Approved |
0.7107 | Intermediate Similarity | NPD3055 | Approved |
0.7102 | Intermediate Similarity | NPD5978 | Approved |
0.7102 | Intermediate Similarity | NPD5977 | Approved |
0.7101 | Intermediate Similarity | NPD2677 | Approved |
0.71 | Intermediate Similarity | NPD7827 | Phase 1 |
0.7099 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7097 | Intermediate Similarity | NPD4093 | Discontinued |
0.7093 | Intermediate Similarity | NPD1914 | Approved |
0.709 | Intermediate Similarity | NPD6656 | Clinical (unspecified phase) |
0.7089 | Intermediate Similarity | NPD1669 | Approved |
0.7083 | Intermediate Similarity | NPD4162 | Approved |
0.7079 | Intermediate Similarity | NPD7400 | Phase 3 |
0.7077 | Intermediate Similarity | NPD5005 | Approved |
0.7077 | Intermediate Similarity | NPD5006 | Approved |
0.7065 | Intermediate Similarity | NPD6996 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD4107 | Approved |
0.7059 | Intermediate Similarity | NPD4111 | Phase 1 |
0.7059 | Intermediate Similarity | NPD5087 | 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.