Molecular Weight:   | 472.36 |
Volume:   | 514.542 |
LogP:   | 5.623 |
LogD:   | 4.953 |
LogS:   | -4.427 |
# Rotatable Bonds:   | 1 |
TPSA:   | 77.76 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 3 |
# Rings:   | 5 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.405 |
Synthetic Accessibility Score:   | 4.907 |
Fsp3:   | 0.9 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.439 |
MDCK Permeability:   | 1.1339901902829297e-05 |
Pgp-inhibitor:   | 0.005 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.029 |
30% Bioavailability (F30%):   | 0.556 |
Blood-Brain-Barrier Penetration (BBB):   | 0.137 |
Plasma Protein Binding (PPB):   | 97.09176635742188% |
Volume Distribution (VD):   | 0.597 |
Pgp-substrate:   | 2.9903619289398193% |
CYP1A2-inhibitor:   | 0.013 |
CYP1A2-substrate:   | 0.463 |
CYP2C19-inhibitor:   | 0.01 |
CYP2C19-substrate:   | 0.878 |
CYP2C9-inhibitor:   | 0.123 |
CYP2C9-substrate:   | 0.464 |
CYP2D6-inhibitor:   | 0.003 |
CYP2D6-substrate:   | 0.091 |
CYP3A4-inhibitor:   | 0.327 |
CYP3A4-substrate:   | 0.305 |
Clearance (CL):   | 2.324 |
Half-life (T1/2):   | 0.097 |
hERG Blockers:   | 0.008 |
Human Hepatotoxicity (H-HT):   | 0.334 |
Drug-inuced Liver Injury (DILI):   | 0.03 |
AMES Toxicity:   | 0.004 |
Rat Oral Acute Toxicity:   | 0.864 |
Maximum Recommended Daily Dose:   | 0.852 |
Skin Sensitization:   | 0.063 |
Carcinogencity:   | 0.072 |
Eye Corrosion:   | 0.428 |
Eye Irritation:   | 0.116 |
Respiratory Toxicity:   | 0.983 |
Natural Product ID:   | NPC300351 |
Common Name*:   | Pygenic Acid A |
IUPAC Name:   | (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
Synonyms:   | |
Standard InCHIKey:   | HFGSQOYIOKBQOW-RFMFWNHYSA-N |
Standard InCHI:   | InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/p-1/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 |
SMILES:   | C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]([C@H](C(C)(C)[C@@H]5CC[C@@]34C)O)O)[C@@H]2[C@H]1C)C(=O)[O-] |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL237535 |
PubChem CID:   |
15917998 |
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 |
---|---|---|---|---|---|---|---|---|
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/BF02675902] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11816-015-0350-y] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(99)00119-3] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1055/s-2008-1074888] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1248/cpb.30.4088] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10353265] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[10553679] |
NPO22175 | Perovskia abrotanoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11720520] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[12055308] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15070765] |
NPO3171 | Menisporopsis theobromae | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. |
PMID[15104506] |
NPO28035 | Streptomyces fumanus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[15730262] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[16038540] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. |
PMID[1612412] |
NPO28391 | Euonymus nanoides | Species | Celastraceae | Eukaryota | n.a. | seed | n.a. |
PMID[16462067] |
NPO15505 | Albizia gummifera | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[17263578] |
NPO15505 | Albizia gummifera | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[17263578] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[17520525] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | roots | Gabon | 1987 |
PMID[18327911] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18327911] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18566831] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | roots | n.a. | n.a. |
PMID[19128156] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[19276083] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | exudate | n.a. | n.a. |
PMID[20028108] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20448045] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20509707] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20550123] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20674349] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20843794] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21428274] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21428274] |
NPO6350 | Spongia officinalis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21548580] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[22194604] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22272932] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22530813] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22966846] |
NPO5813 | Ligularia songarica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23043462] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23964677] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24195447] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[24516143] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25028392] |
NPO14026.1 | Vitex negundo var. cannabifolia | Varieties | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25245917] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25320841] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[26169681] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | Gum resin | n.a. | n.a. |
PMID[26457560] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26466957] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[26774486] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26938998] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26996316] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27242221] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27807341] |
NPO6350 | Spongia officinalis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31095383] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5583807] |
NPO15505 | Albizia gummifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8864238] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[8917504] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[97292] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14881 | Senecio nemorensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12450 | Cneorum pulverulentum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14881 | Senecio nemorensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14881 | Senecio nemorensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO205 | Lasianthus fordii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4004 | Aquilegia ecalcarata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3465 | Aconitum leucostomum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8892 | Sordaria araneosa | Species | Sordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28596 | Streptomyces lavendofoliae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO392 | Laurencia composita | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4658 | Hedysarum denticulatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28073 | Crateva nurvala | Species | Capparaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11560 | Philoxerus portulacoides | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13467 | Anarsia lineatella | Species | Gelechiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26856 | Cystoseira granulata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14358 | Rhodobacter sphaeroides | Species | Rhodobacteraceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8068 | Blumea mollis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28200 | Unonopsis glaucopetala | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11144 | Centella asiatica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26025 | Asterias japonica | Species | Asteriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO735 | Pteraster multipes | Species | Pterasteridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO460 | Alangium ridleyi | Species | Cornaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27959 | Codonocarpus australis | Species | Gyrostemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26655 | Stemona mairei | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28656 | Lactobacillus casei | Species | Lactobacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1795 | Fragaria vesca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14162 | Chlorophytum borivilianum | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28481 | Cerbera dilatata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28035 | Streptomyces fumanus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28303 | Pleogyne cunninghamii | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28217 | Septoria pistaciarum | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12509 | Dipterocarpus dyeri | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10946 | Pseudallescheria boydii | Species | Microascaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5682 | Dermocybe splendida | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15505 | Albizia gummifera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16669 | Diospyros verrucosa | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13968 | Garcinia scortechinii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14026.1 | Vitex negundo var. cannabifolia | Varieties | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28670 | Mortierella elongata | Species | Mortierellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28704 | Agaricus hortensis | Species | Agaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13014 | Ipomoea cairica | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13766 | Ceanothus velutinus | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28576 | Berberis julianae | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14668 | Trifolium hybrid | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11998 | Ledebouria socialis | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5191 | Penicillium cinerascens | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26185 | Colias edusa | Species | Pieridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28011 | Swertia japonica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5813 | Ligularia songarica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15135 | Pleuronectes cynoglossus | Species | Pleuronectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20395 | Athanasia crithmifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15315 | Boswellia carterii | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8650 | Perilla frutescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27990 | Schizonepeta multifida | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15643 | Asterias nipon | Species | Asteriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28131 | Polygala amara | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6331 | Jacobaea subalpina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28053 | Quercus serrata | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28795 | Retiboletus ornatipes | Species | Boletaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6350 | Spongia officinalis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2874 | Salmacis sphaeroides | Species | Temnopleuridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4783 | Cyphus niveus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14057 | Apollonias barbujana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12450 | Cneorum pulverulentum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4740 | Aconitum lucidusculum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29353 | Benzoin praecox | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25704 | Tetraneuris acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4671 | Persea mexicana | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27288 | Citrus maxima | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16703 | Isodon lophanthoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28269 | Rubus rosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28528 | Bridelia ferruginea | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25845 | Euphorbia adenochlora | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO746 | Panax innovans | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28509 | Achillea clypeolata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28334 | Pyrola decorata | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15385 | Achillea lycaonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12357 | Lycopus europaeus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11492 | Kopsia grandifolia | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5007 | Deltocyathus magnificus | Species | Caryophylliidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20081 | Mycobacterium tuberculosis | Species | Mycobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28633 | Bystropogon origanifolius | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28161 | Stephania sutchuenensis | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3171 | Menisporopsis theobromae | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22175 | Perovskia abrotanoides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7016 | Gardenia tubifera | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14881 | Senecio nemorensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28391 | Euonymus nanoides | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28691 | Streptomyces odorifer | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27943 | Cardamine pinnata | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3319 | Helichrysum nitens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28374 | Pleogyne cunninghami | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10550 | Artemisia hanseniana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27867 | Turbo argyrostoma | Species | Turbinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28614 | Zieria smithii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29115 | Rhinella arenarum | Species | Bufonidae | 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 |
---|---|---|---|---|---|---|---|---|
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 213000.0 | nM | PMID[520881] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | Activity | < | 70.0 | % | PMID[520882] |
NPT2 | Others | Unspecified | IC50 | = | 212500.0 | nM | PMID[520880] | |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | Inhibition | > | 90.0 | % | PMID[520884] |
☑ 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 NPC300351 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 | NPC52021 |
1.0 | High Similarity | NPC84319 |
1.0 | High Similarity | NPC306541 |
1.0 | High Similarity | NPC25299 |
1.0 | High Similarity | NPC235884 |
1.0 | High Similarity | NPC71074 |
1.0 | High Similarity | NPC472149 |
0.9884 | High Similarity | NPC307335 |
0.9884 | High Similarity | NPC275809 |
0.9884 | High Similarity | NPC136313 |
0.9884 | High Similarity | NPC74855 |
0.9882 | High Similarity | NPC49320 |
0.977 | High Similarity | NPC32407 |
0.977 | High Similarity | NPC145667 |
0.977 | High Similarity | NPC88116 |
0.977 | High Similarity | NPC299996 |
0.977 | High Similarity | NPC231063 |
0.977 | High Similarity | NPC282395 |
0.977 | High Similarity | NPC263548 |
0.977 | High Similarity | NPC20235 |
0.9659 | High Similarity | NPC198245 |
0.9659 | High Similarity | NPC96916 |
0.9655 | High Similarity | NPC133579 |
0.9655 | High Similarity | NPC474806 |
0.9647 | High Similarity | NPC52169 |
0.9647 | High Similarity | NPC182797 |
0.9551 | High Similarity | NPC158371 |
0.9551 | High Similarity | NPC259733 |
0.9551 | High Similarity | NPC19376 |
0.9551 | High Similarity | NPC307282 |
0.9551 | High Similarity | NPC204961 |
0.9551 | High Similarity | NPC305464 |
0.9551 | High Similarity | NPC73004 |
0.9551 | High Similarity | NPC207922 |
0.9551 | High Similarity | NPC230151 |
0.9551 | High Similarity | NPC201657 |
0.9551 | High Similarity | NPC25848 |
0.9551 | High Similarity | NPC173744 |
0.9545 | High Similarity | NPC188102 |
0.9545 | High Similarity | NPC87095 |
0.9535 | High Similarity | NPC130520 |
0.9535 | High Similarity | NPC225585 |
0.9535 | High Similarity | NPC234346 |
0.9535 | High Similarity | NPC61543 |
0.9535 | High Similarity | NPC127689 |
0.9535 | High Similarity | NPC59263 |
0.9535 | High Similarity | NPC263393 |
0.9535 | High Similarity | NPC274330 |
0.9535 | High Similarity | NPC270768 |
0.9535 | High Similarity | NPC143232 |
0.9535 | High Similarity | NPC121798 |
0.9535 | High Similarity | NPC293048 |
0.9535 | High Similarity | NPC290972 |
0.9535 | High Similarity | NPC25906 |
0.9535 | High Similarity | NPC198664 |
0.9535 | High Similarity | NPC64872 |
0.9529 | High Similarity | NPC130577 |
0.9529 | High Similarity | NPC293564 |
0.9529 | High Similarity | NPC88716 |
0.9529 | High Similarity | NPC142415 |
0.9529 | High Similarity | NPC98442 |
0.9529 | High Similarity | NPC18064 |
0.9529 | High Similarity | NPC68160 |
0.9529 | High Similarity | NPC307426 |
0.9529 | High Similarity | NPC171203 |
0.9529 | High Similarity | NPC102683 |
0.9529 | High Similarity | NPC51700 |
0.9529 | High Similarity | NPC242468 |
0.9444 | High Similarity | NPC261935 |
0.9444 | High Similarity | NPC43686 |
0.9444 | High Similarity | NPC9613 |
0.9444 | High Similarity | NPC259788 |
0.9444 | High Similarity | NPC106112 |
0.9444 | High Similarity | NPC255589 |
0.9444 | High Similarity | NPC247139 |
0.9438 | High Similarity | NPC32118 |
0.9425 | High Similarity | NPC120968 |
0.9425 | High Similarity | NPC470589 |
0.9425 | High Similarity | NPC227467 |
0.9425 | High Similarity | NPC210037 |
0.9425 | High Similarity | NPC477872 |
0.9425 | High Similarity | NPC111110 |
0.9425 | High Similarity | NPC273621 |
0.9425 | High Similarity | NPC18872 |
0.9425 | High Similarity | NPC290614 |
0.9425 | High Similarity | NPC291028 |
0.9425 | High Similarity | NPC126369 |
0.9425 | High Similarity | NPC130278 |
0.9425 | High Similarity | NPC7260 |
0.9419 | High Similarity | NPC246708 |
0.9419 | High Similarity | NPC470629 |
0.9419 | High Similarity | NPC473242 |
0.9419 | High Similarity | NPC17733 |
0.9419 | High Similarity | NPC40552 |
0.9419 | High Similarity | NPC474512 |
0.9419 | High Similarity | NPC181225 |
0.9419 | High Similarity | NPC290690 |
0.9412 | High Similarity | NPC72638 |
0.9341 | High Similarity | NPC111214 |
0.9341 | High Similarity | NPC29765 |
0.9341 | High Similarity | NPC188833 |
0.9341 | High Similarity | NPC271614 |
0.9326 | High Similarity | NPC296164 |
0.9318 | High Similarity | NPC65120 |
0.9318 | High Similarity | NPC187722 |
0.9318 | High Similarity | NPC145067 |
0.9318 | High Similarity | NPC105189 |
0.9318 | High Similarity | NPC155120 |
0.9318 | High Similarity | NPC282616 |
0.9318 | High Similarity | NPC158030 |
0.9318 | High Similarity | NPC233455 |
0.9318 | High Similarity | NPC228784 |
0.9318 | High Similarity | NPC4036 |
0.9318 | High Similarity | NPC474525 |
0.9318 | High Similarity | NPC288833 |
0.9318 | High Similarity | NPC324341 |
0.9318 | High Similarity | NPC966 |
0.931 | High Similarity | NPC474972 |
0.931 | High Similarity | NPC161751 |
0.931 | High Similarity | NPC470588 |
0.931 | High Similarity | NPC95246 |
0.9239 | High Similarity | NPC35239 |
0.9231 | High Similarity | NPC312075 |
0.9231 | High Similarity | NPC203343 |
0.9213 | High Similarity | NPC214756 |
0.9213 | High Similarity | NPC86368 |
0.9213 | High Similarity | NPC158059 |
0.9213 | High Similarity | NPC298554 |
0.9213 | High Similarity | NPC118519 |
0.9213 | High Similarity | NPC202728 |
0.9213 | High Similarity | NPC229281 |
0.9213 | High Similarity | NPC295643 |
0.9213 | High Similarity | NPC272075 |
0.9205 | High Similarity | NPC46441 |
0.9205 | High Similarity | NPC86372 |
0.9205 | High Similarity | NPC193750 |
0.9205 | High Similarity | NPC172361 |
0.9205 | High Similarity | NPC113989 |
0.9205 | High Similarity | NPC120840 |
0.9205 | High Similarity | NPC474728 |
0.914 | High Similarity | NPC233012 |
0.914 | High Similarity | NPC256247 |
0.914 | High Similarity | NPC54909 |
0.9121 | High Similarity | NPC88847 |
0.9111 | High Similarity | NPC222047 |
0.9111 | High Similarity | NPC209868 |
0.9111 | High Similarity | NPC159365 |
0.9111 | High Similarity | NPC474529 |
0.9111 | High Similarity | NPC114159 |
0.9111 | High Similarity | NPC191412 |
0.9111 | High Similarity | NPC6818 |
0.9111 | High Similarity | NPC91010 |
0.9101 | High Similarity | NPC189520 |
0.9101 | High Similarity | NPC6255 |
0.9101 | High Similarity | NPC77099 |
0.9101 | High Similarity | NPC38754 |
0.9101 | High Similarity | NPC475708 |
0.9101 | High Similarity | NPC285184 |
0.9101 | High Similarity | NPC471588 |
0.9101 | High Similarity | NPC60755 |
0.9101 | High Similarity | NPC470590 |
0.9091 | High Similarity | NPC30522 |
0.9091 | High Similarity | NPC474686 |
0.908 | High Similarity | NPC71507 |
0.907 | High Similarity | NPC133954 |
0.9011 | High Similarity | NPC148523 |
0.9011 | High Similarity | NPC474727 |
0.9011 | High Similarity | NPC473240 |
0.9011 | High Similarity | NPC139570 |
0.9 | High Similarity | NPC49776 |
0.9 | High Similarity | NPC118490 |
0.9 | High Similarity | NPC474436 |
0.9 | High Similarity | NPC63118 |
0.8966 | High Similarity | NPC73038 |
0.8966 | High Similarity | NPC324063 |
0.8966 | High Similarity | NPC235341 |
0.8966 | High Similarity | NPC477579 |
0.8966 | High Similarity | NPC74363 |
0.8966 | High Similarity | NPC95594 |
0.8966 | High Similarity | NPC213412 |
0.8966 | High Similarity | NPC475862 |
0.8953 | High Similarity | NPC171789 |
0.8913 | High Similarity | NPC132824 |
0.8913 | High Similarity | NPC327179 |
0.8913 | High Similarity | NPC62516 |
0.8913 | High Similarity | NPC98874 |
0.8913 | High Similarity | NPC476327 |
0.8913 | High Similarity | NPC157113 |
0.8913 | High Similarity | NPC116457 |
0.8913 | High Similarity | NPC476318 |
0.8901 | High Similarity | NPC80365 |
0.8901 | High Similarity | NPC60692 |
0.8901 | High Similarity | NPC78580 |
0.8901 | High Similarity | NPC74751 |
0.8901 | High Similarity | NPC184006 |
0.8901 | High Similarity | NPC23621 |
0.8889 | High Similarity | NPC301244 |
0.8876 | High Similarity | NPC281524 |
0.8876 | High Similarity | NPC220498 |
0.8864 | High Similarity | NPC73064 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC300351 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 |
---|---|---|---|
0.9318 | High Similarity | NPD7515 | Phase 2 |
0.8901 | High Similarity | NPD7748 | Approved |
0.8617 | High Similarity | NPD7902 | Approved |
0.8427 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.8298 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.8298 | Intermediate Similarity | NPD7900 | Approved |
0.8161 | Intermediate Similarity | NPD7645 | Phase 2 |
0.7935 | Intermediate Similarity | NPD3618 | Phase 1 |
0.7912 | Intermediate Similarity | NPD4786 | Approved |
0.7895 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7895 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7889 | Intermediate Similarity | NPD3667 | Approved |
0.7872 | Intermediate Similarity | NPD5328 | Approved |
0.7812 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7708 | Intermediate Similarity | NPD6079 | Approved |
0.7684 | Intermediate Similarity | NPD7285 | Clinical (unspecified phase) |
0.7619 | Intermediate Similarity | NPD8132 | Clinical (unspecified phase) |
0.76 | Intermediate Similarity | NPD7638 | Approved |
0.7579 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7527 | Intermediate Similarity | NPD3666 | Approved |
0.7527 | Intermediate Similarity | NPD3665 | Phase 1 |
0.7527 | Intermediate Similarity | NPD3133 | Approved |
0.7525 | Intermediate Similarity | NPD7640 | Approved |
0.7525 | Intermediate Similarity | NPD7639 | Approved |
0.75 | Intermediate Similarity | NPD5739 | Approved |
0.75 | Intermediate Similarity | NPD7128 | Approved |
0.75 | Intermediate Similarity | NPD6675 | Approved |
0.75 | Intermediate Similarity | NPD6402 | Approved |
0.7473 | Intermediate Similarity | NPD7525 | Registered |
0.7449 | Intermediate Similarity | NPD4202 | Approved |
0.7416 | Intermediate Similarity | NPD6117 | Approved |
0.74 | Intermediate Similarity | NPD5221 | Approved |
0.74 | Intermediate Similarity | NPD4697 | Phase 3 |
0.74 | Intermediate Similarity | NPD5222 | Approved |
0.74 | Intermediate Similarity | NPD5220 | Clinical (unspecified phase) |
0.7368 | Intermediate Similarity | NPD6684 | Approved |
0.7368 | Intermediate Similarity | NPD8328 | Phase 3 |
0.7368 | Intermediate Similarity | NPD7146 | Approved |
0.7368 | Intermediate Similarity | NPD5330 | Approved |
0.7368 | Intermediate Similarity | NPD7521 | Approved |
0.7368 | Intermediate Similarity | NPD7334 | Approved |
0.7368 | Intermediate Similarity | NPD6409 | Approved |
0.7358 | Intermediate Similarity | NPD7320 | Approved |
0.7358 | Intermediate Similarity | NPD6899 | Approved |
0.7358 | Intermediate Similarity | NPD6881 | Approved |
0.7347 | Intermediate Similarity | NPD6411 | Approved |
0.734 | Intermediate Similarity | NPD3668 | Phase 3 |
0.7333 | Intermediate Similarity | NPD6116 | Phase 1 |
0.7327 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7327 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7327 | Intermediate Similarity | NPD5173 | Approved |
0.7327 | Intermediate Similarity | NPD4755 | Approved |
0.7297 | Intermediate Similarity | NPD7115 | Discovery |
0.7297 | Intermediate Similarity | NPD8295 | Clinical (unspecified phase) |
0.7292 | Intermediate Similarity | NPD3573 | Approved |
0.729 | Intermediate Similarity | NPD6373 | Approved |
0.729 | Intermediate Similarity | NPD6372 | Approved |
0.7264 | Intermediate Similarity | NPD5701 | Approved |
0.7264 | Intermediate Similarity | NPD5697 | Approved |
0.7253 | Intermediate Similarity | NPD6115 | Approved |
0.7253 | Intermediate Similarity | NPD6118 | Approved |
0.7253 | Intermediate Similarity | NPD6114 | Approved |
0.7253 | Intermediate Similarity | NPD6697 | Approved |
0.7248 | Intermediate Similarity | NPD8297 | Approved |
0.7228 | Intermediate Similarity | NPD7614 | Phase 1 |
0.7222 | Intermediate Similarity | NPD6883 | Approved |
0.7222 | Intermediate Similarity | NPD7102 | Approved |
0.7222 | Intermediate Similarity | NPD7290 | Approved |
0.7216 | Intermediate Similarity | NPD6903 | Approved |
0.7216 | Intermediate Similarity | NPD6672 | Approved |
0.7216 | Intermediate Similarity | NPD5737 | Approved |
0.7196 | Intermediate Similarity | NPD6011 | Approved |
0.7191 | Intermediate Similarity | NPD6113 | Clinical (unspecified phase) |
0.7184 | Intermediate Similarity | NPD5286 | Approved |
0.7184 | Intermediate Similarity | NPD5285 | Approved |
0.7184 | Intermediate Similarity | NPD4700 | Approved |
0.7184 | Intermediate Similarity | NPD4696 | Approved |
0.7182 | Intermediate Similarity | NPD4632 | Approved |
0.7156 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7156 | Intermediate Similarity | NPD6650 | Approved |
0.7156 | Intermediate Similarity | NPD6617 | Approved |
0.7156 | Intermediate Similarity | NPD6869 | Approved |
0.7156 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7156 | Intermediate Similarity | NPD6649 | Approved |
0.7156 | Intermediate Similarity | NPD6847 | Approved |
0.7143 | Intermediate Similarity | NPD6101 | Approved |
0.7143 | Intermediate Similarity | NPD4753 | Phase 2 |
0.7143 | Intermediate Similarity | NPD5764 | Clinical (unspecified phase) |
0.713 | Intermediate Similarity | NPD6012 | Approved |
0.713 | Intermediate Similarity | NPD4061 | Clinical (unspecified phase) |
0.713 | Intermediate Similarity | NPD6013 | Approved |
0.713 | Intermediate Similarity | NPD6014 | Approved |
0.7115 | Intermediate Similarity | NPD5223 | Approved |
0.7111 | Intermediate Similarity | NPD7339 | Approved |
0.7111 | Intermediate Similarity | NPD6942 | Approved |
0.7103 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7097 | Intermediate Similarity | NPD4695 | Discontinued |
0.7091 | Intermediate Similarity | NPD6882 | Approved |
0.7087 | Intermediate Similarity | NPD4225 | Approved |
0.7048 | Intermediate Similarity | NPD5211 | Phase 2 |
0.7048 | Intermediate Similarity | NPD4633 | Approved |
0.7048 | Intermediate Similarity | NPD5226 | Approved |
0.7048 | Intermediate Similarity | NPD5224 | Approved |
0.7048 | Intermediate Similarity | NPD5225 | Approved |
0.7033 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.701 | Intermediate Similarity | NPD5279 | Phase 3 |
0.701 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD5175 | Approved |
0.6981 | Remote Similarity | NPD4754 | Approved |
0.6981 | Remote Similarity | NPD5174 | Approved |
0.6961 | Remote Similarity | NPD5695 | Phase 3 |
0.6961 | Remote Similarity | NPD6356 | Clinical (unspecified phase) |
0.6947 | Remote Similarity | NPD4223 | Phase 3 |
0.6947 | Remote Similarity | NPD4221 | Approved |
0.6923 | Remote Similarity | NPD5696 | Approved |
0.6916 | Remote Similarity | NPD5141 | Approved |
0.6909 | Remote Similarity | NPD4634 | Approved |
0.6907 | Remote Similarity | NPD5329 | Approved |
0.6903 | Remote Similarity | NPD6868 | Approved |
0.6893 | Remote Similarity | NPD7732 | Phase 3 |
0.6887 | Remote Similarity | NPD7632 | Discontinued |
0.6881 | Remote Similarity | NPD5345 | Clinical (unspecified phase) |
0.6881 | Remote Similarity | NPD6686 | Approved |
0.6875 | Remote Similarity | NPD8133 | Approved |
0.6875 | Remote Similarity | NPD4788 | Approved |
0.6852 | Remote Similarity | NPD4768 | Approved |
0.6852 | Remote Similarity | NPD4767 | Approved |
0.6842 | Remote Similarity | NPD6009 | Approved |
0.6837 | Remote Similarity | NPD6098 | Approved |
0.6832 | Remote Similarity | NPD5281 | Approved |
0.6832 | Remote Similarity | NPD5284 | Approved |
0.681 | Remote Similarity | NPD6319 | Approved |
0.6807 | Remote Similarity | NPD7507 | Approved |
0.6804 | Remote Similarity | NPD4197 | Approved |
0.68 | Remote Similarity | NPD6080 | Approved |
0.68 | Remote Similarity | NPD6673 | Approved |
0.68 | Remote Similarity | NPD6904 | Approved |
0.6796 | Remote Similarity | NPD5210 | Approved |
0.6796 | Remote Similarity | NPD4629 | Approved |
0.6783 | Remote Similarity | NPD6335 | Approved |
0.6778 | Remote Similarity | NPD4809 | Clinical (unspecified phase) |
0.6778 | Remote Similarity | NPD4808 | Clinical (unspecified phase) |
0.6771 | Remote Similarity | NPD4752 | Clinical (unspecified phase) |
0.6765 | Remote Similarity | NPD5779 | Approved |
0.6765 | Remote Similarity | NPD5778 | Approved |
0.6757 | Remote Similarity | NPD5955 | Clinical (unspecified phase) |
0.6754 | Remote Similarity | NPD6274 | Approved |
0.6742 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6742 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6727 | Remote Similarity | NPD4730 | Approved |
0.6727 | Remote Similarity | NPD5168 | Approved |
0.6727 | Remote Similarity | NPD4729 | Approved |
0.6727 | Remote Similarity | NPD5128 | Approved |
0.6724 | Remote Similarity | NPD7100 | Approved |
0.6724 | Remote Similarity | NPD7101 | Approved |
0.6702 | Remote Similarity | NPD3617 | Approved |
0.6702 | Remote Similarity | NPD5784 | Clinical (unspecified phase) |
0.6697 | Remote Similarity | NPD6008 | Approved |
0.6696 | Remote Similarity | NPD6317 | Approved |
0.6694 | Remote Similarity | NPD7736 | Approved |
0.6667 | Remote Similarity | NPD4690 | Approved |
0.6667 | Remote Similarity | NPD4689 | Approved |
0.6667 | Remote Similarity | NPD5205 | Approved |
0.6667 | Remote Similarity | NPD4138 | Approved |
0.6667 | Remote Similarity | NPD4623 | Approved |
0.6667 | Remote Similarity | NPD4688 | Approved |
0.6667 | Remote Similarity | NPD6933 | Approved |
0.6667 | Remote Similarity | NPD4519 | Discontinued |
0.6667 | Remote Similarity | NPD4693 | Phase 3 |
0.6639 | Remote Similarity | NPD7319 | Approved |
0.6639 | Remote Similarity | NPD7604 | Phase 2 |
0.6638 | Remote Similarity | NPD6314 | Approved |
0.6638 | Remote Similarity | NPD6313 | Approved |
0.661 | Remote Similarity | NPD5983 | Phase 2 |
0.661 | Remote Similarity | NPD6909 | Approved |
0.661 | Remote Similarity | NPD6908 | Approved |
0.6607 | Remote Similarity | NPD5251 | Approved |
0.6607 | Remote Similarity | NPD5134 | Clinical (unspecified phase) |
0.6607 | Remote Similarity | NPD5250 | Approved |
0.6607 | Remote Similarity | NPD5249 | Phase 3 |
0.6607 | Remote Similarity | NPD5169 | Approved |
0.6607 | Remote Similarity | NPD5247 | Approved |
0.6607 | Remote Similarity | NPD5248 | Approved |
0.6607 | Remote Similarity | NPD5135 | Approved |
0.6583 | Remote Similarity | NPD7492 | Approved |
0.6581 | Remote Similarity | NPD7516 | Approved |
0.6566 | Remote Similarity | NPD1694 | Approved |
0.6562 | Remote Similarity | NPD8259 | Clinical (unspecified phase) |
0.6559 | Remote Similarity | NPD3703 | Phase 2 |
0.6549 | Remote Similarity | NPD5127 | Approved |
0.6549 | Remote Similarity | NPD5215 | Approved |
0.6549 | Remote Similarity | NPD5216 | Approved |
0.6549 | Remote Similarity | NPD5217 | Approved |
0.6538 | Remote Similarity | NPD6001 | Approved |
0.6535 | Remote Similarity | NPD5208 | Approved |
0.6529 | Remote Similarity | NPD6336 | Discontinued |
0.6529 | Remote Similarity | NPD6616 | Approved |
0.6525 | Remote Similarity | NPD8377 | Approved |
0.6525 | Remote Similarity | NPD6059 | Approved |
0.6525 | Remote Similarity | NPD6054 | 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.