Molecular Weight:   | 608.29 |
Volume:   | 631.71 |
LogP:   | 5.892 |
LogD:   | 4.022 |
LogS:   | -5.541 |
# Rotatable Bonds:   | 3 |
TPSA:   | 72.86 |
# H-Bond Aceptor:   | 8 |
# H-Bond Donor:   | 1 |
# Rings:   | 8 |
# Heavy Atoms:   | 8 |
QED Drug-Likeness Score:   | 0.271 |
Synthetic Accessibility Score:   | 5.74 |
Fsp3:   | 0.351 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.757 |
MDCK Permeability:   | 2.5204069970641285e-05 |
Pgp-inhibitor:   | 0.999 |
Pgp-substrate:   | 0.944 |
Human Intestinal Absorption (HIA):   | 0.004 |
20% Bioavailability (F20%):   | 0.878 |
30% Bioavailability (F30%):   | 0.95 |
Blood-Brain-Barrier Penetration (BBB):   | 0.053 |
Plasma Protein Binding (PPB):   | 56.26760482788086% |
Volume Distribution (VD):   | 0.997 |
Pgp-substrate:   | 27.740097045898438% |
CYP1A2-inhibitor:   | 0.069 |
CYP1A2-substrate:   | 0.973 |
CYP2C19-inhibitor:   | 0.085 |
CYP2C19-substrate:   | 0.97 |
CYP2C9-inhibitor:   | 0.054 |
CYP2C9-substrate:   | 0.666 |
CYP2D6-inhibitor:   | 0.012 |
CYP2D6-substrate:   | 0.959 |
CYP3A4-inhibitor:   | 0.098 |
CYP3A4-substrate:   | 0.955 |
Clearance (CL):   | 12.071 |
Half-life (T1/2):   | 0.3 |
hERG Blockers:   | 0.953 |
Human Hepatotoxicity (H-HT):   | 0.031 |
Drug-inuced Liver Injury (DILI):   | 0.69 |
AMES Toxicity:   | 0.096 |
Rat Oral Acute Toxicity:   | 0.462 |
Maximum Recommended Daily Dose:   | 0.993 |
Skin Sensitization:   | 0.894 |
Carcinogencity:   | 0.043 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.005 |
Respiratory Toxicity:   | 0.469 |
Natural Product ID:   | NPC251735 |
Common Name*:   | HGNHIFJNOKGSKI-VMPREFPWSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | (-)-Repandine |
Standard InCHIKey:   | HGNHIFJNOKGSKI-VMPREFPWSA-N |
Standard InCHI:   | InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 |
SMILES:   | CN1CCc2cc(c3cc2[C@@H]1Cc1ccc(c(c1)Oc1ccc(cc1)C[C@H]1c2c(CCN1C)cc(c(c2O3)OC)OC)O)OC |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL510022 |
PubChem CID:   |
10031631 |
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 |
---|---|---|---|---|---|---|---|---|
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[18175990] |
NPO21435 | Thalictrum faberi | Species | Ranunculaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[19299148] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO19592 | Michelia alba | Species | Magnoliaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[20584613] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO12721 | Liriodendron tulipifera | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO17909 | Berberis vulgaris | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30701972] |
NPO21435 | Thalictrum faberi | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7528786] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | Eukaryota | roots | n.a. | n.a. |
PMID[8289066] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | Eukaryota | roots | n.a. | n.a. |
PMID[8450318] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9917283] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO547 | Thalictrum lucidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29893 | Mahonia spp | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12721 | Liriodendron tulipifera | 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] |
NPO17909 | Berberis vulgaris | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5538 | Mahonia griffithii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15847 | Thalictrum glandulosissimum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2239 | Mahonia manipurensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7748 | Mahonia acanthifolia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24574 | Berberis orthobotrys | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30288 | Thalictrum thunbergii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21435 | Thalictrum faberi | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7815 | Berberis tschonoskiana | Species | Berberidaceae | 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] |
NPO2055 | Berberis integerrima | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3797 | Mahonia borealis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29978 | Berberis spp | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28368 | Mahonia leschenaultii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31304 | Mahonia repens | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7001 | Berberis floribunda | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30870 | Michelia champaca | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11203 | Mahonia simonsii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13297 | Thalictrum atriplex | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27616 | Berberis lambertii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30106 | Mahonia aquifolium | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11735 | Mahonia sikkimensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21451 | Thalictrum simplex | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21685 | Magnolia coco | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19592 | Michelia alba | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25761 | Thalictrum microgynum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16640 | Thalictrum petaloideum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14380 | Cortex berberidis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17959 | Berberis repens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5538 | Mahonia griffithii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3797 | Mahonia borealis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7001 | Berberis floribunda | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14460 | Berberis aquifolium | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11735 | Mahonia sikkimensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15847 | Thalictrum glandulosissimum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13297 | Thalictrum atriplex | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16640 | Thalictrum petaloideum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2239 | Mahonia manipurensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17909 | Berberis vulgaris | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19592 | Michelia alba | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21685 | Magnolia coco | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25761 | Thalictrum microgynum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21435 | Thalictrum faberi | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO547 | Thalictrum lucidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4814 | Berberis spp. | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24574 | Berberis orthobotrys | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11640 | Berberis fortunei | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24487 | Mahonia spp. | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7748 | Mahonia acanthifolia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7815 | Berberis tschonoskiana | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21451 | Thalictrum simplex | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13810 | Magnolia champaca | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2055 | Berberis integerrima | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27616 | Berberis lambertii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11203 | Mahonia simonsii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12721 | Liriodendron tulipifera | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28368 | Mahonia leschenaultii | n.a. | n.a. | n.a. | 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] |
NPO31574 | Mahonia fortunei | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30870 | Michelia champaca | 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] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO547 | Thalictrum lucidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21685 | Magnolia coco | Species | Magnoliaceae | 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] |
NPO19592 | Michelia alba | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28576 | Berberis julianae | Species | Berberidaceae | 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] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17909 | Berberis vulgaris | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12721 | Liriodendron tulipifera | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11640 | Berberis fortunei | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11640 | Berberis fortunei | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17909 | Berberis vulgaris | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21685 | Magnolia coco | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO547 | Thalictrum lucidum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24574 | Berberis orthobotrys | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2239 | Mahonia manipurensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27616 | Berberis lambertii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12721 | Liriodendron tulipifera | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18295 | Berberis amurensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25761 | Thalictrum microgynum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21451 | Thalictrum simplex | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19592 | Michelia alba | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11203 | Mahonia simonsii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17959 | Berberis repens | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | 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] |
NPO2055 | Berberis integerrima | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14460 | Berberis aquifolium | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25678 | Albertisia papuana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18832 | Berberis thunbergii | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13637 | Thalictrum foliolosum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11735 | Mahonia sikkimensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28368 | Mahonia leschenaultii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7001 | Berberis floribunda | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5538 | Mahonia griffithii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13810 | Magnolia champaca | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3849 | Cyclea barbata | Species | Menispermaceae | 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 | ED50 | = | 15000.0 | nM | PMID[448470] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 42.0 | nM | PMID[448470] |
NPT2 | Others | Unspecified | Selectivity Index | = | 350.0 | n.a. | PMID[448470] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 67.0 | nM | PMID[448470] |
NPT2 | Others | Unspecified | Selectivity Index | = | 220.0 | n.a. | PMID[448470] |
☑ 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 NPC251735 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 | NPC104196 |
1.0 | High Similarity | NPC229373 |
1.0 | High Similarity | NPC239824 |
1.0 | High Similarity | NPC15414 |
1.0 | High Similarity | NPC223690 |
1.0 | High Similarity | NPC271013 |
1.0 | High Similarity | NPC54654 |
1.0 | High Similarity | NPC217748 |
1.0 | High Similarity | NPC90998 |
1.0 | High Similarity | NPC181796 |
1.0 | High Similarity | NPC279228 |
1.0 | High Similarity | NPC222661 |
1.0 | High Similarity | NPC258657 |
1.0 | High Similarity | NPC285931 |
1.0 | High Similarity | NPC42663 |
1.0 | High Similarity | NPC311973 |
1.0 | High Similarity | NPC49075 |
1.0 | High Similarity | NPC290582 |
1.0 | High Similarity | NPC8836 |
1.0 | High Similarity | NPC290005 |
1.0 | High Similarity | NPC185639 |
1.0 | High Similarity | NPC328155 |
1.0 | High Similarity | NPC7715 |
1.0 | High Similarity | NPC182052 |
0.9939 | High Similarity | NPC254441 |
0.9939 | High Similarity | NPC286119 |
0.9939 | High Similarity | NPC167116 |
0.9939 | High Similarity | NPC274716 |
0.9879 | High Similarity | NPC30779 |
0.982 | High Similarity | NPC212237 |
0.982 | High Similarity | NPC116465 |
0.9762 | High Similarity | NPC275680 |
0.9762 | High Similarity | NPC22115 |
0.9704 | High Similarity | NPC206900 |
0.9704 | High Similarity | NPC175890 |
0.9704 | High Similarity | NPC82457 |
0.9704 | High Similarity | NPC274661 |
0.9704 | High Similarity | NPC11296 |
0.9704 | High Similarity | NPC48490 |
0.9647 | High Similarity | NPC60295 |
0.9647 | High Similarity | NPC191132 |
0.9643 | High Similarity | NPC95426 |
0.9643 | High Similarity | NPC302245 |
0.9643 | High Similarity | NPC16357 |
0.9591 | High Similarity | NPC24260 |
0.9586 | High Similarity | NPC65312 |
0.9586 | High Similarity | NPC139783 |
0.9573 | High Similarity | NPC10908 |
0.9573 | High Similarity | NPC317439 |
0.9573 | High Similarity | NPC63646 |
0.9573 | High Similarity | NPC115284 |
0.9573 | High Similarity | NPC276890 |
0.9573 | High Similarity | NPC198498 |
0.9573 | High Similarity | NPC76682 |
0.9573 | High Similarity | NPC317145 |
0.9573 | High Similarity | NPC227060 |
0.9515 | High Similarity | NPC41376 |
0.9515 | High Similarity | NPC12424 |
0.9515 | High Similarity | NPC251580 |
0.9515 | High Similarity | NPC129518 |
0.9477 | High Similarity | NPC478093 |
0.9422 | High Similarity | NPC478091 |
0.9422 | High Similarity | NPC478092 |
0.9422 | High Similarity | NPC30182 |
0.9422 | High Similarity | NPC473589 |
0.9401 | High Similarity | NPC293093 |
0.9329 | High Similarity | NPC317272 |
0.9329 | High Similarity | NPC240841 |
0.9329 | High Similarity | NPC256012 |
0.9329 | High Similarity | NPC264850 |
0.9329 | High Similarity | NPC268503 |
0.9329 | High Similarity | NPC42549 |
0.9329 | High Similarity | NPC250846 |
0.9329 | High Similarity | NPC13916 |
0.931 | High Similarity | NPC85381 |
0.931 | High Similarity | NPC256124 |
0.9306 | High Similarity | NPC318805 |
0.9306 | High Similarity | NPC41122 |
0.929 | High Similarity | NPC243454 |
0.929 | High Similarity | NPC475479 |
0.9268 | High Similarity | NPC24465 |
0.9266 | High Similarity | NPC475654 |
0.9235 | High Similarity | NPC239584 |
0.9217 | High Similarity | NPC83198 |
0.9217 | High Similarity | NPC204908 |
0.9205 | High Similarity | NPC234318 |
0.9181 | High Similarity | NPC73492 |
0.9181 | High Similarity | NPC299990 |
0.9053 | High Similarity | NPC152680 |
0.9053 | High Similarity | NPC232386 |
0.9053 | High Similarity | NPC190783 |
0.9017 | High Similarity | NPC302275 |
0.8994 | High Similarity | NPC475215 |
0.8994 | High Similarity | NPC108434 |
0.8966 | High Similarity | NPC249996 |
0.892 | High Similarity | NPC281581 |
0.8902 | High Similarity | NPC247639 |
0.8902 | High Similarity | NPC195538 |
0.8902 | High Similarity | NPC25084 |
0.8901 | High Similarity | NPC254581 |
0.887 | High Similarity | NPC475597 |
0.887 | High Similarity | NPC473716 |
0.8851 | High Similarity | NPC476202 |
0.8841 | High Similarity | NPC39701 |
0.8841 | High Similarity | NPC54379 |
0.8841 | High Similarity | NPC249797 |
0.8841 | High Similarity | NPC127674 |
0.8841 | High Similarity | NPC278799 |
0.8841 | High Similarity | NPC184026 |
0.8841 | High Similarity | NPC207757 |
0.8841 | High Similarity | NPC5238 |
0.8841 | High Similarity | NPC204828 |
0.8841 | High Similarity | NPC193949 |
0.8841 | High Similarity | NPC469817 |
0.8841 | High Similarity | NPC276588 |
0.8841 | High Similarity | NPC172765 |
0.8841 | High Similarity | NPC110416 |
0.8841 | High Similarity | NPC189266 |
0.8841 | High Similarity | NPC2413 |
0.8841 | High Similarity | NPC295691 |
0.8807 | High Similarity | NPC14507 |
0.8807 | High Similarity | NPC47077 |
0.8772 | High Similarity | NPC239775 |
0.8713 | High Similarity | NPC118274 |
0.8713 | High Similarity | NPC168753 |
0.8663 | High Similarity | NPC10871 |
0.8639 | High Similarity | NPC475393 |
0.8598 | High Similarity | NPC151895 |
0.8598 | High Similarity | NPC97221 |
0.8598 | High Similarity | NPC88249 |
0.8598 | High Similarity | NPC220858 |
0.8598 | High Similarity | NPC192768 |
0.858 | High Similarity | NPC60186 |
0.8537 | High Similarity | NPC477565 |
0.8537 | High Similarity | NPC103379 |
0.8523 | High Similarity | NPC474507 |
0.8521 | High Similarity | NPC271388 |
0.8521 | High Similarity | NPC235143 |
0.8521 | High Similarity | NPC205255 |
0.8521 | High Similarity | NPC119649 |
0.8521 | High Similarity | NPC230956 |
0.8497 | Intermediate Similarity | NPC82056 |
0.8488 | Intermediate Similarity | NPC81218 |
0.8488 | Intermediate Similarity | NPC12053 |
0.8488 | Intermediate Similarity | NPC205421 |
0.8488 | Intermediate Similarity | NPC117188 |
0.8488 | Intermediate Similarity | NPC145832 |
0.8488 | Intermediate Similarity | NPC474931 |
0.8488 | Intermediate Similarity | NPC306555 |
0.8488 | Intermediate Similarity | NPC158376 |
0.848 | Intermediate Similarity | NPC276944 |
0.848 | Intermediate Similarity | NPC306843 |
0.848 | Intermediate Similarity | NPC232514 |
0.848 | Intermediate Similarity | NPC253043 |
0.848 | Intermediate Similarity | NPC238530 |
0.848 | Intermediate Similarity | NPC78222 |
0.848 | Intermediate Similarity | NPC212794 |
0.848 | Intermediate Similarity | NPC96603 |
0.848 | Intermediate Similarity | NPC196447 |
0.848 | Intermediate Similarity | NPC13504 |
0.848 | Intermediate Similarity | NPC136508 |
0.848 | Intermediate Similarity | NPC477563 |
0.8476 | Intermediate Similarity | NPC428 |
0.8476 | Intermediate Similarity | NPC147390 |
0.8476 | Intermediate Similarity | NPC24233 |
0.8476 | Intermediate Similarity | NPC246587 |
0.8476 | Intermediate Similarity | NPC476571 |
0.8476 | Intermediate Similarity | NPC135538 |
0.8475 | Intermediate Similarity | NPC257269 |
0.8475 | Intermediate Similarity | NPC230276 |
0.8471 | Intermediate Similarity | NPC80759 |
0.8471 | Intermediate Similarity | NPC79402 |
0.8462 | Intermediate Similarity | NPC221864 |
0.8421 | Intermediate Similarity | NPC324144 |
0.8418 | Intermediate Similarity | NPC40496 |
0.8418 | Intermediate Similarity | NPC119068 |
0.8418 | Intermediate Similarity | NPC32154 |
0.8415 | Intermediate Similarity | NPC210437 |
0.8415 | Intermediate Similarity | NPC51957 |
0.8415 | Intermediate Similarity | NPC16107 |
0.8415 | Intermediate Similarity | NPC476144 |
0.8415 | Intermediate Similarity | NPC321505 |
0.8415 | Intermediate Similarity | NPC106295 |
0.8415 | Intermediate Similarity | NPC179825 |
0.8415 | Intermediate Similarity | NPC476151 |
0.8415 | Intermediate Similarity | NPC191376 |
0.8409 | Intermediate Similarity | NPC148709 |
0.8409 | Intermediate Similarity | NPC476577 |
0.8409 | Intermediate Similarity | NPC173416 |
0.8394 | Intermediate Similarity | NPC38964 |
0.8391 | Intermediate Similarity | NPC109925 |
0.8372 | Intermediate Similarity | NPC284183 |
0.8372 | Intermediate Similarity | NPC4138 |
0.8372 | Intermediate Similarity | NPC121275 |
0.8364 | Intermediate Similarity | NPC7467 |
0.8314 | Intermediate Similarity | NPC1229 |
0.8305 | Intermediate Similarity | NPC241704 |
0.8304 | Intermediate Similarity | NPC166014 |
0.8304 | Intermediate Similarity | NPC27410 |
0.8293 | Intermediate Similarity | NPC185838 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC251735 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
1.0 | High Similarity | NPD8054 | Approved |
1.0 | High Similarity | NPD8053 | Approved |
0.9573 | High Similarity | NPD8251 | Approved |
0.9573 | High Similarity | NPD8252 | Approved |
0.9573 | High Similarity | NPD8099 | Discontinued |
0.9515 | High Similarity | NPD8156 | Discontinued |
0.8579 | High Similarity | NPD8095 | Phase 1 |
0.8418 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.8415 | Intermediate Similarity | NPD4584 | Approved |
0.8353 | Intermediate Similarity | NPD6788 | Approved |
0.8187 | Intermediate Similarity | NPD7906 | Approved |
0.8118 | Intermediate Similarity | NPD4773 | Phase 2 |
0.8118 | Intermediate Similarity | NPD4772 | Phase 2 |
0.8049 | Intermediate Similarity | NPD4664 | Clinical (unspecified phase) |
0.8023 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8021 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.8011 | Intermediate Similarity | NPD6071 | Discontinued |
0.7989 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.7989 | Intermediate Similarity | NPD7833 | Phase 2 |
0.7989 | Intermediate Similarity | NPD7831 | Phase 2 |
0.7967 | Intermediate Similarity | NPD7310 | Approved |
0.7967 | Intermediate Similarity | NPD7313 | Approved |
0.7967 | Intermediate Similarity | NPD7311 | Approved |
0.7967 | Intermediate Similarity | NPD7312 | Approved |
0.7965 | Intermediate Similarity | NPD7298 | Approved |
0.7923 | Intermediate Similarity | NPD7309 | Approved |
0.7921 | Intermediate Similarity | NPD27 | Approved |
0.7921 | Intermediate Similarity | NPD2489 | Approved |
0.791 | Intermediate Similarity | NPD3051 | Approved |
0.7895 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.787 | Intermediate Similarity | NPD7447 | Phase 1 |
0.787 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7869 | Intermediate Similarity | NPD4577 | Approved |
0.7869 | Intermediate Similarity | NPD4578 | Approved |
0.7865 | Intermediate Similarity | NPD2969 | Approved |
0.7865 | Intermediate Similarity | NPD2970 | Approved |
0.7838 | Intermediate Similarity | NPD4663 | Approved |
0.7797 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.7771 | Intermediate Similarity | NPD2560 | Approved |
0.7771 | Intermediate Similarity | NPD2563 | Approved |
0.7717 | Intermediate Similarity | NPD7549 | Discontinued |
0.7709 | Intermediate Similarity | NPD4010 | Discontinued |
0.7706 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7706 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7661 | Intermediate Similarity | NPD1424 | Approved |
0.7651 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7651 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7624 | Intermediate Similarity | NPD2898 | Approved |
0.7602 | Intermediate Similarity | NPD2420 | Approved |
0.7602 | Intermediate Similarity | NPD2421 | Approved |
0.7588 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7584 | Intermediate Similarity | NPD4055 | Discovery |
0.7572 | Intermediate Similarity | NPD6030 | Approved |
0.7572 | Intermediate Similarity | NPD6031 | Approved |
0.7544 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7543 | Intermediate Similarity | NPD4678 | Approved |
0.7543 | Intermediate Similarity | NPD4675 | Approved |
0.75 | Intermediate Similarity | NPD5677 | Discontinued |
0.7486 | Intermediate Similarity | NPD4017 | Approved |
0.7485 | Intermediate Similarity | NPD5241 | Discontinued |
0.7471 | Intermediate Similarity | NPD3639 | Approved |
0.7471 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7471 | Intermediate Similarity | NPD3641 | Approved |
0.7459 | Intermediate Similarity | NPD6107 | Approved |
0.7459 | Intermediate Similarity | NPD7802 | Discontinued |
0.7449 | Intermediate Similarity | NPD3452 | Approved |
0.7449 | Intermediate Similarity | NPD3450 | Approved |
0.7449 | Intermediate Similarity | NPD2493 | Approved |
0.7449 | Intermediate Similarity | NPD2494 | Approved |
0.7442 | Intermediate Similarity | NPD3845 | Phase 1 |
0.7435 | Intermediate Similarity | NPD2488 | Approved |
0.7435 | Intermediate Similarity | NPD2490 | Approved |
0.7432 | Intermediate Similarity | NPD4481 | Phase 3 |
0.743 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.7386 | Intermediate Similarity | NPD4005 | Discontinued |
0.7356 | Intermediate Similarity | NPD6997 | Phase 2 |
0.7354 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7349 | Intermediate Similarity | NPD4475 | Approved |
0.7349 | Intermediate Similarity | NPD4474 | Approved |
0.7337 | Intermediate Similarity | NPD4582 | Approved |
0.7337 | Intermediate Similarity | NPD4583 | Approved |
0.7326 | Intermediate Similarity | NPD6748 | Discontinued |
0.7318 | Intermediate Similarity | NPD5772 | Approved |
0.7318 | Intermediate Similarity | NPD5773 | Approved |
0.7317 | Intermediate Similarity | NPD7047 | Phase 3 |
0.7303 | Intermediate Similarity | NPD6072 | Discontinued |
0.7299 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7294 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.7293 | Intermediate Similarity | NPD7975 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD5718 | Phase 2 |
0.7286 | Intermediate Similarity | NPD4004 | Approved |
0.7286 | Intermediate Similarity | NPD4002 | Approved |
0.7278 | Intermediate Similarity | NPD2200 | Suspended |
0.7273 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD2122 | Discontinued |
0.7273 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7257 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7252 | Intermediate Similarity | NPD8152 | Approved |
0.7252 | Intermediate Similarity | NPD8153 | Approved |
0.7245 | Intermediate Similarity | NPD2973 | Approved |
0.7245 | Intermediate Similarity | NPD2975 | Approved |
0.7245 | Intermediate Similarity | NPD2974 | Approved |
0.7241 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.7236 | Intermediate Similarity | NPD5005 | Approved |
0.7236 | Intermediate Similarity | NPD5006 | Approved |
0.7234 | Intermediate Similarity | NPD6996 | Clinical (unspecified phase) |
0.7225 | Intermediate Similarity | NPD7466 | Approved |
0.7222 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7222 | Intermediate Similarity | NPD7046 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD5312 | Approved |
0.7219 | Intermediate Similarity | NPD5313 | Approved |
0.7216 | Intermediate Similarity | NPD6090 | Discontinued |
0.7212 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7209 | Intermediate Similarity | NPD7045 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD1613 | Approved |
0.72 | Intermediate Similarity | NPD3124 | Discontinued |
0.7191 | Intermediate Similarity | NPD8158 | Clinical (unspecified phase) |
0.7173 | Intermediate Similarity | NPD6851 | Approved |
0.7173 | Intermediate Similarity | NPD6853 | Approved |
0.7172 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7171 | Intermediate Similarity | NPD7827 | Phase 1 |
0.7169 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7167 | Intermediate Similarity | NPD7945 | Clinical (unspecified phase) |
0.7158 | Intermediate Similarity | NPD7132 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD6297 | Approved |
0.7136 | Intermediate Similarity | NPD4580 | Approved |
0.7128 | Intermediate Similarity | NPD42 | Phase 2 |
0.7128 | Intermediate Similarity | NPD6042 | Phase 2 |
0.712 | Intermediate Similarity | NPD2968 | Approved |
0.712 | Intermediate Similarity | NPD2971 | Approved |
0.712 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7112 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.7095 | Intermediate Similarity | NPD6523 | Clinical (unspecified phase) |
0.7086 | Intermediate Similarity | NPD3692 | Discontinued |
0.7083 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7079 | Intermediate Similarity | NPD4040 | Phase 1 |
0.7076 | Intermediate Similarity | NPD6111 | Discontinued |
0.7076 | Intermediate Similarity | NPD6895 | Approved |
0.7076 | Intermediate Similarity | NPD6896 | Approved |
0.7071 | Intermediate Similarity | NPD6621 | Clinical (unspecified phase) |
0.7069 | Intermediate Similarity | NPD4162 | Approved |
0.7069 | Intermediate Similarity | NPD3060 | Approved |
0.7069 | Intermediate Similarity | NPD4237 | Approved |
0.7069 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7062 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7052 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7045 | Intermediate Similarity | NPD6666 | Approved |
0.7045 | Intermediate Similarity | NPD6667 | Approved |
0.7045 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7043 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7041 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7037 | Intermediate Similarity | NPD4873 | Discontinued |
0.7035 | Intermediate Similarity | NPD4420 | Approved |
0.7033 | Intermediate Similarity | NPD2978 | Approved |
0.7033 | Intermediate Similarity | NPD4585 | Approved |
0.7033 | Intermediate Similarity | NPD2977 | Approved |
0.7024 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7024 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7021 | Intermediate Similarity | NPD5938 | Phase 3 |
0.7017 | Intermediate Similarity | NPD5089 | Approved |
0.7017 | Intermediate Similarity | NPD5090 | Approved |
0.7011 | Intermediate Similarity | NPD7037 | Approved |
0.7011 | Intermediate Similarity | NPD8005 | Clinical (unspecified phase) |
0.7005 | Intermediate Similarity | NPD8051 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7 | Intermediate Similarity | NPD2238 | Phase 2 |
0.6989 | Remote Similarity | NPD2677 | Approved |
0.6989 | Remote Similarity | NPD5160 | Discontinued |
0.6989 | Remote Similarity | NPD5084 | Clinical (unspecified phase) |
0.6977 | Remote Similarity | NPD7718 | Clinical (unspecified phase) |
0.6974 | Remote Similarity | NPD7291 | Discontinued |
0.6939 | Remote Similarity | NPD6377 | Clinical (unspecified phase) |
0.6936 | Remote Similarity | NPD1753 | Discontinued |
0.6935 | Remote Similarity | NPD4666 | Phase 3 |
0.6932 | Remote Similarity | NPD6658 | Clinical (unspecified phase) |
0.6927 | Remote Similarity | NPD3647 | Clinical (unspecified phase) |
0.6915 | Remote Similarity | NPD3837 | Clinical (unspecified phase) |
0.6904 | Remote Similarity | NPD5525 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD7907 | Approved |
0.6895 | Remote Similarity | NPD6723 | Discontinued |
0.6895 | Remote Similarity | NPD7493 | Clinical (unspecified phase) |
0.6895 | Remote Similarity | NPD5940 | Clinical (unspecified phase) |
0.6891 | Remote Similarity | NPD4419 | Clinical (unspecified phase) |
0.6889 | Remote Similarity | NPD5976 | Discontinued |
0.6888 | Remote Similarity | NPD6841 | Approved |
0.6888 | Remote Similarity | NPD6842 | Approved |
0.6888 | Remote Similarity | NPD6843 | Phase 3 |
0.6882 | Remote Similarity | NPD5709 | Phase 3 |
0.6882 | Remote Similarity | NPD6812 | Clinical (unspecified phase) |
0.6882 | Remote Similarity | NPD3145 | Approved |
0.6882 | Remote Similarity | NPD3144 | Approved |
0.6878 | Remote Similarity | NPD6166 | Phase 2 |
0.6878 | Remote Similarity | NPD6167 | Clinical (unspecified phase) |
0.6878 | Remote Similarity | NPD6168 | Clinical (unspecified phase) |
0.6875 | Remote Similarity | NPD6496 | Clinical (unspecified phase) |
0.6857 | Remote Similarity | NPD3656 | Approved |
0.6856 | Remote Similarity | NPD7281 | Phase 3 |
0.6856 | Remote Similarity | NPD7280 | Phase 3 |
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.