Molecular Weight:   | 482.07 |
Volume:   | 422.222 |
LogP:   | -0.334 |
LogD:   | -0.301 |
LogS:   | -0.874 |
# Rotatable Bonds:   | 1 |
TPSA:   | 243.9 |
# H-Bond Aceptor:   | 14 |
# H-Bond Donor:   | 9 |
# Rings:   | 4 |
# Heavy Atoms:   | 14 |
QED Drug-Likeness Score:   | 0.17 |
Synthetic Accessibility Score:   | 4.912 |
Fsp3:   | 0.3 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.732 |
MDCK Permeability:   | 8.604813956480939e-06 |
Pgp-inhibitor:   | 0.023 |
Pgp-substrate:   | 0.195 |
Human Intestinal Absorption (HIA):   | 0.979 |
20% Bioavailability (F20%):   | 0.932 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.02 |
Plasma Protein Binding (PPB):   | 91.59668731689453% |
Volume Distribution (VD):   | 0.731 |
Pgp-substrate:   | 14.927786827087402% |
CYP1A2-inhibitor:   | 0.063 |
CYP1A2-substrate:   | 0.011 |
CYP2C19-inhibitor:   | 0.01 |
CYP2C19-substrate:   | 0.041 |
CYP2C9-inhibitor:   | 0.035 |
CYP2C9-substrate:   | 0.055 |
CYP2D6-inhibitor:   | 0.004 |
CYP2D6-substrate:   | 0.116 |
CYP3A4-inhibitor:   | 0.027 |
CYP3A4-substrate:   | 0.007 |
Clearance (CL):   | 6.129 |
Half-life (T1/2):   | 0.935 |
hERG Blockers:   | 0.045 |
Human Hepatotoxicity (H-HT):   | 0.186 |
Drug-inuced Liver Injury (DILI):   | 0.984 |
AMES Toxicity:   | 0.488 |
Rat Oral Acute Toxicity:   | 0.002 |
Maximum Recommended Daily Dose:   | 0.004 |
Skin Sensitization:   | 0.877 |
Carcinogencity:   | 0.016 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.335 |
Respiratory Toxicity:   | 0.019 |
Natural Product ID:   | NPC135222 |
Common Name*:   | GEAGRKQCZVLNAU-FYHMHJJZSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | GEAGRKQCZVLNAU-FYHMHJJZSA-N |
Standard InCHI:   | InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20-/m1/s1 |
SMILES:   | c1c2c(-c3c(cc(c(c3O)O)O)C(=O)O[C@@H]3[C@H]([C@@H]([C@@H](CO)O[C@H]3O)O)OC2=O)c(c(c1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL478921 |
PubChem CID:   |
11754973 |
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] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
NPO12926 | Dendrospora tenella | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. |
PMID[10217713] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757709] |
NPO2130 | Ehretia dicksonii | Species | Ehretiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[10830513] |
NPO2130 | Ehretia dicksonii | Species | Ehretiaceae | Eukaryota | n.a. | twig | n.a. |
PMID[10830513] |
NPO2130 | Ehretia dicksonii | Species | Ehretiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10830513] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO6774 | Khaya senegalensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12193039] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12932140] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO20779 | Garcinia hombroniana | Species | Clusiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[16124765] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[17685627] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20121251] |
NPO1103 | Dioscorea japonica | Species | Dioscoreaceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[21353549] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21438588] |
NPO13504 | Lotus japonicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21510636] |
NPO20146 | Cladiella krempfi | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21861494] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21899269] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22612410] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[23078294] |
NPO6774 | Khaya senegalensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23210623] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23513740] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23822585] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26295595] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30379546] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31596079] |
NPO22052 | Aspergillus candidus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5391291] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | 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 | Seed | n.a. | n.a. | Database[FooDB] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13907 | Senecio renardii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1103 | Dioscorea japonica | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25774 | Virola multinervia | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
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] | |
NPO1103 | Dioscorea japonica | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7310 | Corchorus trilocularis | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29466 | Triglochin maritima | Species | Juncaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25774 | Virola multinervia | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13907 | Senecio renardii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13091 | Helianthus ciliaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6395 | Phedimus kamtschaticus | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3199 | Balanophora involucrata | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22121 | Piper arboreum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | 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] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28912 | Astragalus gummifer | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1103 | Dioscorea japonica | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20096 | Cirsium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6774 | Khaya senegalensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10049 | Coleophoma empetri | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28912 | Astragalus gummifer | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21730 | Pouzolzia occidentalis | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20842 | Beauveria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28041 | Scaevola taccada | Species | Goodeniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9669 | Dictyopteris acrostichoides | Species | Dictyotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22829 | Ozoroa insignis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13076 | Cephalaria grossheimii | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22315 | Phlogacanthus thyrsiflorus | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21420 | Phormia regina | Species | Calliphoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23010 | Crinum defixum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21096 | Cardiospermum halicacabum | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22250 | Parastrephia lepidophylla | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10389 | Larix cajanderi | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12362 | Coreopsis fasciculata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2130 | Ehretia dicksonii | Species | Ehretiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12771 | Eucalyptus alba | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13504 | Lotus japonicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19899 | Crepis foetida | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7310 | Corchorus trilocularis | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10865 | Sextonia rubra | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12585 | Craspidospermum verticillatum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22568 | Aristolochia elegans | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20652 | Phytolacca acinosa | Species | Phytolaccaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22052 | Aspergillus candidus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20332 | Dioscoreophyllum cumminsii | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22381 | Euphorbia segetalis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25715 | Senna siamea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13518 | Senecio stabianus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3199 | Balanophora involucrata | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14289 | Pieris napi | Species | Pieridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20972 | Oscillatoria princeps | Species | Oscillatoriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12431 | Cytospora rhizophorae | Species | Valsaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13701 | Melaleuca rhaphiophylla | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21227 | Aglaia elaeagnoidea | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13625 | Salacia beddomei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22976 | Ruta microcarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13919 | Agathis microstachya | Species | Araucariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20779 | Garcinia hombroniana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11882 | Cedrus libani | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20209 | Dorstenia lindeniana | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11384 | Tibouchina semidecandra | Species | Melastomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13355 | Selinum carvifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29466 | Triglochin maritima | Species | Juncaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12926 | Dendrospora tenella | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6395 | Phedimus kamtschaticus | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3458 | Lupinus verbasciformis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9097 | Solanum hypomalacophyllum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20146 | Cladiella krempfi | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21282 | Aplidium orthium | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14200 | Aristolochia zollingeriana | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13091 | Helianthus ciliaris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2780 | Brenneria rubrifaciens | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12088 | Conyza canadensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22509 | Syncolostemon parviflorus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13415 | Securigera coronilla | Species | Romaleidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12061 | Justicia paniculata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12069 | Isaria felina | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22893 | Apterostigma dentigerum | Species | Formicidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6179 | Aframomum amaniense | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25774 | Virola multinervia | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10012 | Triaenophora rupestris | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14504 | Alectoria divergens | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12245 | Lasiosiphon burchellii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1661 | Bartramia pomiformis | Species | Bartramiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14615 | Streptomyces paulus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12234 | Khaya ivorensis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22121 | Piper arboreum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22447 | Sidastrum acuminatum | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13907 | Senecio renardii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20658 | Lonicera caerulea | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14089 | Hypericum ascyron | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7169 | Nama hispidum | Species | Namaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12754 | Cerinthe minor | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23953 | Zanthoxylum monophyllum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12910 | Ixeris stolonifera | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22635 | Penstemon secundiflorus | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10422 | Penicillium thymicola | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1103 | Dioscorea japonica | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7752 | Beilschmiedia anacardioides | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21991 | Modiolus demissus | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21498 | Coccus ilicis | Species | Coccidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21603 | Eskemukerjea megacarpum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22763 | Cuphea carthagenensis | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4425 | Delphinium honanense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21473 | Urtica triangularis | Species | Urticaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12414 | Penicillium paxilli | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6238 | Pseudo-nitzschia multiseries | Species | Bacillariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21859 | Centaurea nigrescens | Species | Asteraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | Activity | = | -5.5 | mmHg | PMID[515803] |
☑ 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 NPC135222 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 | NPC474010 |
0.949 | High Similarity | NPC31034 |
0.9484 | High Similarity | NPC291957 |
0.9484 | High Similarity | NPC14030 |
0.9423 | High Similarity | NPC470898 |
0.9304 | High Similarity | NPC175793 |
0.9267 | High Similarity | NPC248257 |
0.9267 | High Similarity | NPC120621 |
0.925 | High Similarity | NPC47521 |
0.9245 | High Similarity | NPC470271 |
0.9245 | High Similarity | NPC311389 |
0.9211 | High Similarity | NPC140151 |
0.9205 | High Similarity | NPC92117 |
0.92 | High Similarity | NPC268366 |
0.913 | High Similarity | NPC470272 |
0.9125 | High Similarity | NPC190204 |
0.9125 | High Similarity | NPC43918 |
0.9125 | High Similarity | NPC261411 |
0.9119 | High Similarity | NPC162169 |
0.9119 | High Similarity | NPC166851 |
0.9062 | High Similarity | NPC142707 |
0.9062 | High Similarity | NPC26536 |
0.9062 | High Similarity | NPC317671 |
0.9062 | High Similarity | NPC49983 |
0.9018 | High Similarity | NPC263119 |
0.9018 | High Similarity | NPC166674 |
0.9018 | High Similarity | NPC46640 |
0.9018 | High Similarity | NPC219600 |
0.9018 | High Similarity | NPC34436 |
0.9012 | High Similarity | NPC181778 |
0.9006 | High Similarity | NPC217781 |
0.9 | High Similarity | NPC226738 |
0.9 | High Similarity | NPC190587 |
0.9 | High Similarity | NPC229036 |
0.9 | High Similarity | NPC22176 |
0.9 | High Similarity | NPC121573 |
0.8987 | High Similarity | NPC24627 |
0.8968 | High Similarity | NPC3746 |
0.8968 | High Similarity | NPC44260 |
0.8968 | High Similarity | NPC205037 |
0.8968 | High Similarity | NPC61152 |
0.8968 | High Similarity | NPC16024 |
0.8954 | High Similarity | NPC75945 |
0.894 | High Similarity | NPC108455 |
0.891 | High Similarity | NPC144801 |
0.891 | High Similarity | NPC291510 |
0.891 | High Similarity | NPC43872 |
0.891 | High Similarity | NPC116850 |
0.891 | High Similarity | NPC197188 |
0.891 | High Similarity | NPC238672 |
0.8909 | High Similarity | NPC472723 |
0.8909 | High Similarity | NPC297574 |
0.8902 | High Similarity | NPC473550 |
0.8889 | High Similarity | NPC81835 |
0.8861 | High Similarity | NPC472860 |
0.8854 | High Similarity | NPC156624 |
0.8854 | High Similarity | NPC172920 |
0.8848 | High Similarity | NPC171706 |
0.8802 | High Similarity | NPC80956 |
0.8797 | High Similarity | NPC239019 |
0.8797 | High Similarity | NPC247629 |
0.8795 | High Similarity | NPC473713 |
0.879 | High Similarity | NPC125487 |
0.879 | High Similarity | NPC281703 |
0.8782 | High Similarity | NPC228662 |
0.8766 | High Similarity | NPC142528 |
0.8766 | High Similarity | NPC476463 |
0.8765 | High Similarity | NPC237202 |
0.8758 | High Similarity | NPC474465 |
0.875 | High Similarity | NPC239966 |
0.875 | High Similarity | NPC203020 |
0.875 | High Similarity | NPC53680 |
0.875 | High Similarity | NPC208797 |
0.8742 | High Similarity | NPC257309 |
0.8742 | High Similarity | NPC4747 |
0.8742 | High Similarity | NPC238419 |
0.8742 | High Similarity | NPC104275 |
0.8742 | High Similarity | NPC172419 |
0.8742 | High Similarity | NPC1913 |
0.8734 | High Similarity | NPC203757 |
0.8733 | High Similarity | NPC12218 |
0.8733 | High Similarity | NPC105525 |
0.8733 | High Similarity | NPC75763 |
0.8733 | High Similarity | NPC225036 |
0.8727 | High Similarity | NPC38438 |
0.8713 | High Similarity | NPC269046 |
0.8704 | High Similarity | NPC469651 |
0.8698 | High Similarity | NPC129533 |
0.8698 | High Similarity | NPC123259 |
0.869 | High Similarity | NPC198902 |
0.8688 | High Similarity | NPC37502 |
0.8688 | High Similarity | NPC267627 |
0.8688 | High Similarity | NPC160780 |
0.8688 | High Similarity | NPC40702 |
0.8688 | High Similarity | NPC74319 |
0.8688 | High Similarity | NPC287872 |
0.8688 | High Similarity | NPC289811 |
0.8683 | High Similarity | NPC79736 |
0.8683 | High Similarity | NPC67629 |
0.8679 | High Similarity | NPC104983 |
0.8679 | High Similarity | NPC250436 |
0.8679 | High Similarity | NPC291948 |
0.8679 | High Similarity | NPC88803 |
0.8679 | High Similarity | NPC300845 |
0.8662 | High Similarity | NPC227485 |
0.8659 | High Similarity | NPC116745 |
0.865 | High Similarity | NPC165720 |
0.8647 | High Similarity | NPC231254 |
0.8645 | High Similarity | NPC43123 |
0.8639 | High Similarity | NPC8940 |
0.8639 | High Similarity | NPC170203 |
0.8634 | High Similarity | NPC24164 |
0.8634 | High Similarity | NPC289346 |
0.8634 | High Similarity | NPC119125 |
0.8634 | High Similarity | NPC166277 |
0.8634 | High Similarity | NPC474770 |
0.8631 | High Similarity | NPC267549 |
0.8625 | High Similarity | NPC49173 |
0.8625 | High Similarity | NPC114179 |
0.8625 | High Similarity | NPC289322 |
0.8625 | High Similarity | NPC160512 |
0.8625 | High Similarity | NPC156818 |
0.8625 | High Similarity | NPC68324 |
0.8625 | High Similarity | NPC247713 |
0.8625 | High Similarity | NPC38779 |
0.8616 | High Similarity | NPC82592 |
0.8616 | High Similarity | NPC16082 |
0.8596 | High Similarity | NPC111490 |
0.8596 | High Similarity | NPC469650 |
0.8596 | High Similarity | NPC261623 |
0.859 | High Similarity | NPC42464 |
0.8589 | High Similarity | NPC121290 |
0.8589 | High Similarity | NPC88043 |
0.858 | High Similarity | NPC472859 |
0.858 | High Similarity | NPC25389 |
0.858 | High Similarity | NPC311803 |
0.8571 | High Similarity | NPC141331 |
0.8571 | High Similarity | NPC104222 |
0.8571 | High Similarity | NPC318826 |
0.8571 | High Similarity | NPC210501 |
0.8571 | High Similarity | NPC114791 |
0.8571 | High Similarity | NPC87317 |
0.8562 | High Similarity | NPC318432 |
0.8562 | High Similarity | NPC227062 |
0.8554 | High Similarity | NPC149011 |
0.8554 | High Similarity | NPC204937 |
0.8553 | High Similarity | NPC178134 |
0.8553 | High Similarity | NPC281477 |
0.8547 | High Similarity | NPC65489 |
0.8545 | High Similarity | NPC107009 |
0.8545 | High Similarity | NPC45400 |
0.8545 | High Similarity | NPC298847 |
0.8545 | High Similarity | NPC311912 |
0.8543 | High Similarity | NPC239943 |
0.8537 | High Similarity | NPC7752 |
0.8537 | High Similarity | NPC475738 |
0.8535 | High Similarity | NPC306343 |
0.8529 | High Similarity | NPC125352 |
0.8528 | High Similarity | NPC41009 |
0.8528 | High Similarity | NPC300537 |
0.8528 | High Similarity | NPC90905 |
0.8528 | High Similarity | NPC285108 |
0.8528 | High Similarity | NPC33298 |
0.8528 | High Similarity | NPC4013 |
0.8528 | High Similarity | NPC22324 |
0.8528 | High Similarity | NPC127782 |
0.8521 | High Similarity | NPC260300 |
0.8521 | High Similarity | NPC80360 |
0.8521 | High Similarity | NPC469418 |
0.8519 | High Similarity | NPC53889 |
0.8516 | High Similarity | NPC473867 |
0.8512 | High Similarity | NPC469354 |
0.8509 | High Similarity | NPC84935 |
0.8509 | High Similarity | NPC190020 |
0.8509 | High Similarity | NPC77679 |
0.8506 | High Similarity | NPC97924 |
0.8506 | High Similarity | NPC114242 |
0.8506 | High Similarity | NPC40078 |
0.8506 | High Similarity | NPC50221 |
0.8506 | High Similarity | NPC471091 |
0.8503 | High Similarity | NPC67134 |
0.8503 | High Similarity | NPC260263 |
0.8503 | High Similarity | NPC471181 |
0.8503 | High Similarity | NPC47140 |
0.85 | High Similarity | NPC472835 |
0.8497 | Intermediate Similarity | NPC173872 |
0.8497 | Intermediate Similarity | NPC477081 |
0.8497 | Intermediate Similarity | NPC477083 |
0.8497 | Intermediate Similarity | NPC119094 |
0.8494 | Intermediate Similarity | NPC88557 |
0.8494 | Intermediate Similarity | NPC229687 |
0.8494 | Intermediate Similarity | NPC183036 |
0.8494 | Intermediate Similarity | NPC476017 |
0.8494 | Intermediate Similarity | NPC138927 |
0.8491 | Intermediate Similarity | NPC105827 |
0.8491 | Intermediate Similarity | NPC310661 |
0.8476 | Intermediate Similarity | NPC29830 |
0.8476 | Intermediate Similarity | NPC168822 |
0.8471 | Intermediate Similarity | NPC212290 |
0.8471 | Intermediate Similarity | NPC195114 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC135222 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 |
---|---|---|---|
0.8679 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8553 | High Similarity | NPD1465 | Phase 2 |
0.8434 | Intermediate Similarity | NPD3818 | Discontinued |
0.8294 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.8225 | Intermediate Similarity | NPD7074 | Phase 3 |
0.8212 | Intermediate Similarity | NPD230 | Phase 1 |
0.8176 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8171 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8166 | Intermediate Similarity | NPD7054 | Approved |
0.8166 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8121 | Intermediate Similarity | NPD6234 | Discontinued |
0.8118 | Intermediate Similarity | NPD7472 | Approved |
0.8107 | Intermediate Similarity | NPD7228 | Approved |
0.8089 | Intermediate Similarity | NPD6190 | Approved |
0.8084 | Intermediate Similarity | NPD6232 | Discontinued |
0.807 | Intermediate Similarity | NPD6797 | Phase 2 |
0.8037 | Intermediate Similarity | NPD1934 | Approved |
0.8037 | Intermediate Similarity | NPD37 | Approved |
0.8023 | Intermediate Similarity | NPD7251 | Discontinued |
0.8 | Intermediate Similarity | NPD4967 | Phase 2 |
0.8 | Intermediate Similarity | NPD4966 | Approved |
0.8 | Intermediate Similarity | NPD4965 | Approved |
0.7988 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7949 | Intermediate Similarity | NPD7266 | Discontinued |
0.7941 | Intermediate Similarity | NPD7473 | Discontinued |
0.7914 | Intermediate Similarity | NPD4380 | Phase 2 |
0.7882 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7882 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7882 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7874 | Intermediate Similarity | NPD7808 | Phase 3 |
0.7816 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7816 | Intermediate Similarity | NPD6559 | Discontinued |
0.7811 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7791 | Intermediate Similarity | NPD1653 | Approved |
0.7771 | Intermediate Similarity | NPD7819 | Suspended |
0.7771 | Intermediate Similarity | NPD2801 | Approved |
0.7738 | Intermediate Similarity | NPD7075 | Discontinued |
0.773 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7725 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7722 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7679 | Intermediate Similarity | NPD3882 | Suspended |
0.7677 | Intermediate Similarity | NPD943 | Approved |
0.7654 | Intermediate Similarity | NPD1511 | Approved |
0.7644 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7614 | Intermediate Similarity | NPD7240 | Approved |
0.7611 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7605 | Intermediate Similarity | NPD6801 | Discontinued |
0.7602 | Intermediate Similarity | NPD6959 | Discontinued |
0.76 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7579 | Intermediate Similarity | NPD8151 | Discontinued |
0.7578 | Intermediate Similarity | NPD3750 | Approved |
0.7562 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7561 | Intermediate Similarity | NPD1512 | Approved |
0.756 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.7528 | Intermediate Similarity | NPD8313 | Approved |
0.7528 | Intermediate Similarity | NPD8312 | Approved |
0.7515 | Intermediate Similarity | NPD5402 | Approved |
0.75 | Intermediate Similarity | NPD2534 | Approved |
0.75 | Intermediate Similarity | NPD2532 | Approved |
0.75 | Intermediate Similarity | NPD2533 | Approved |
0.7486 | Intermediate Similarity | NPD3751 | Discontinued |
0.7484 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7469 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7453 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7452 | Intermediate Similarity | NPD1613 | Approved |
0.7452 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7442 | Intermediate Similarity | NPD5494 | Approved |
0.7439 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD3764 | Approved |
0.7427 | Intermediate Similarity | NPD3749 | Approved |
0.7403 | Intermediate Similarity | NPD8150 | Discontinued |
0.7391 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7391 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7356 | Intermediate Similarity | NPD3787 | Discontinued |
0.7353 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7351 | Intermediate Similarity | NPD6535 | Approved |
0.7351 | Intermediate Similarity | NPD6534 | Approved |
0.7337 | Intermediate Similarity | NPD7411 | Suspended |
0.7333 | Intermediate Similarity | NPD9268 | Approved |
0.7333 | Intermediate Similarity | NPD6799 | Approved |
0.7316 | Intermediate Similarity | NPD7435 | Discontinued |
0.7305 | Intermediate Similarity | NPD5403 | Approved |
0.7289 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7287 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7278 | Intermediate Similarity | NPD6599 | Discontinued |
0.7277 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7277 | Intermediate Similarity | NPD8319 | Approved |
0.7273 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD3748 | Approved |
0.7261 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7249 | Intermediate Similarity | NPD6777 | Approved |
0.7249 | Intermediate Similarity | NPD6776 | Approved |
0.7249 | Intermediate Similarity | NPD6782 | Approved |
0.7249 | Intermediate Similarity | NPD6780 | Approved |
0.7249 | Intermediate Similarity | NPD6778 | Approved |
0.7249 | Intermediate Similarity | NPD6781 | Approved |
0.7249 | Intermediate Similarity | NPD6779 | Approved |
0.7244 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7234 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7234 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7229 | Intermediate Similarity | NPD7390 | Discontinued |
0.7219 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7209 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7197 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7186 | Intermediate Similarity | NPD5401 | Approved |
0.7186 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7186 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7168 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7152 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7143 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD7680 | Approved |
0.7125 | Intermediate Similarity | NPD1240 | Approved |
0.7119 | Intermediate Similarity | NPD5242 | Approved |
0.7117 | Intermediate Similarity | NPD5406 | Approved |
0.7117 | Intermediate Similarity | NPD5404 | Approved |
0.7117 | Intermediate Similarity | NPD2935 | Discontinued |
0.7117 | Intermediate Similarity | NPD5405 | Approved |
0.7117 | Intermediate Similarity | NPD2796 | Approved |
0.7117 | Intermediate Similarity | NPD5408 | Approved |
0.7112 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7112 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7112 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.711 | Intermediate Similarity | NPD5353 | Approved |
0.7107 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7104 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7092 | Intermediate Similarity | NPD7874 | Approved |
0.7092 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7091 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD5710 | Approved |
0.7062 | Intermediate Similarity | NPD5711 | Approved |
0.7048 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7048 | Intermediate Similarity | NPD8166 | Discontinued |
0.7047 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7047 | Intermediate Similarity | NPD7698 | Approved |
0.7047 | Intermediate Similarity | NPD7697 | Approved |
0.7039 | Intermediate Similarity | NPD9545 | Approved |
0.7037 | Intermediate Similarity | NPD1607 | Approved |
0.7022 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7018 | Intermediate Similarity | NPD3455 | Phase 2 |
0.7018 | Intermediate Similarity | NPD7458 | Discontinued |
0.7018 | Intermediate Similarity | NPD3226 | Approved |
0.7012 | Intermediate Similarity | NPD1551 | Phase 2 |
0.701 | Intermediate Similarity | NPD7870 | Phase 2 |
0.701 | Intermediate Similarity | NPD7871 | Phase 2 |
0.6995 | Remote Similarity | NPD6823 | Phase 2 |
0.699 | Remote Similarity | NPD7701 | Phase 2 |
0.6989 | Remote Similarity | NPD919 | Approved |
0.6982 | Remote Similarity | NPD7410 | Clinical (unspecified phase) |
0.6966 | Remote Similarity | NPD7229 | Phase 3 |
0.6935 | Remote Similarity | NPD8434 | Phase 2 |
0.6918 | Remote Similarity | NPD9494 | Approved |
0.6909 | Remote Similarity | NPD6100 | Approved |
0.6909 | Remote Similarity | NPD6099 | Approved |
0.6904 | Remote Similarity | NPD7585 | Approved |
0.6901 | Remote Similarity | NPD920 | Approved |
0.6891 | Remote Similarity | NPD7501 | Clinical (unspecified phase) |
0.689 | Remote Similarity | NPD4978 | Clinical (unspecified phase) |
0.6886 | Remote Similarity | NPD6674 | Discontinued |
0.6884 | Remote Similarity | NPD7801 | Approved |
0.6871 | Remote Similarity | NPD1933 | Approved |
0.6871 | Remote Similarity | NPD447 | Suspended |
0.6867 | Remote Similarity | NPD2029 | Clinical (unspecified phase) |
0.6867 | Remote Similarity | NPD2346 | Discontinued |
0.6866 | Remote Similarity | NPD7930 | Approved |
0.6853 | Remote Similarity | NPD7583 | Approved |
0.6839 | Remote Similarity | NPD6385 | Approved |
0.6839 | Remote Similarity | NPD6386 | Approved |
0.6821 | Remote Similarity | NPD5006 | Approved |
0.6821 | Remote Similarity | NPD5005 | Approved |
0.6818 | Remote Similarity | NPD4288 | Approved |
0.6816 | Remote Similarity | NPD1247 | Approved |
0.6816 | Remote Similarity | NPD8127 | Discontinued |
0.6802 | Remote Similarity | NPD7211 | Clinical (unspecified phase) |
0.6793 | Remote Similarity | NPD5953 | Discontinued |
0.6792 | Remote Similarity | NPD1470 | Approved |
0.6786 | Remote Similarity | NPD2800 | Approved |
0.6784 | Remote Similarity | NPD642 | Clinical (unspecified phase) |
0.6776 | Remote Similarity | NPD7286 | Phase 2 |
0.6768 | Remote Similarity | NPD7584 | Approved |
0.6748 | Remote Similarity | NPD8155 | Clinical (unspecified phase) |
0.6746 | Remote Similarity | NPD7003 | Approved |
0.6744 | Remote Similarity | NPD6273 | Approved |
0.6743 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6728 | Remote Similarity | NPD5952 | Clinical (unspecified phase) |
0.672 | Remote Similarity | NPD6842 | Approved |
0.672 | Remote Similarity | NPD6841 | Approved |
0.672 | Remote Similarity | NPD6843 | Phase 3 |
0.6717 | Remote Similarity | NPD7999 | Approved |
0.6707 | Remote Similarity | NPD2438 | Suspended |
0.6707 | Remote Similarity | NPD4060 | Phase 1 |
0.6701 | Remote Similarity | NPD4420 | Approved |
0.6687 | Remote Similarity | NPD1164 | Approved |
0.6687 | Remote Similarity | NPD6798 | Discontinued |
0.6686 | Remote Similarity | NPD1652 | Phase 2 |
0.6686 | Remote Similarity | NPD1243 | Approved |
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.