Molecular Weight:   | 353.13 |
Volume:   | 348.187 |
LogP:   | 3.188 |
LogD:   | 2.586 |
LogS:   | -4.683 |
# Rotatable Bonds:   | 0 |
TPSA:   | 57.23 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 0 |
# Rings:   | 5 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.726 |
Synthetic Accessibility Score:   | 3.189 |
Fsp3:   | 0.35 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.999 |
MDCK Permeability:   | 3.0512112061842345e-05 |
Pgp-inhibitor:   | 0.011 |
Pgp-substrate:   | 0.004 |
Human Intestinal Absorption (HIA):   | 0.001 |
20% Bioavailability (F20%):   | 0.006 |
30% Bioavailability (F30%):   | 0.004 |
Blood-Brain-Barrier Penetration (BBB):   | 0.97 |
Plasma Protein Binding (PPB):   | 92.89724731445312% |
Volume Distribution (VD):   | 2.131 |
Pgp-substrate:   | 4.743223190307617% |
CYP1A2-inhibitor:   | 0.955 |
CYP1A2-substrate:   | 0.258 |
CYP2C19-inhibitor:   | 0.939 |
CYP2C19-substrate:   | 0.847 |
CYP2C9-inhibitor:   | 0.064 |
CYP2C9-substrate:   | 0.778 |
CYP2D6-inhibitor:   | 0.986 |
CYP2D6-substrate:   | 0.918 |
CYP3A4-inhibitor:   | 0.964 |
CYP3A4-substrate:   | 0.771 |
Clearance (CL):   | 16.684 |
Half-life (T1/2):   | 0.229 |
hERG Blockers:   | 0.523 |
Human Hepatotoxicity (H-HT):   | 0.284 |
Drug-inuced Liver Injury (DILI):   | 0.889 |
AMES Toxicity:   | 0.25 |
Rat Oral Acute Toxicity:   | 0.21 |
Maximum Recommended Daily Dose:   | 0.225 |
Skin Sensitization:   | 0.181 |
Carcinogencity:   | 0.875 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.008 |
Respiratory Toxicity:   | 0.625 |
Natural Product ID:   | NPC308267 |
Common Name*:   | GPTFURBXHJWNHR-UHFFFAOYSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | |
Standard InCHIKey:   | GPTFURBXHJWNHR-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 |
SMILES:   | CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL453019 |
PubChem CID:   |
4970 |
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 |
---|---|---|---|---|---|---|---|---|
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.3923/pjbs.2013.1138.1144] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | root | n.a. | DOI[10.5012/bkcs.2003.24.11.1699] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11830162] |
NPO29080 | Ulex airensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11858751] |
NPO20958 | Smenospongia aurea | Species | Thorectidae | Eukaryota | n.a. | Jamaican | n.a. |
PMID[11975483] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | root | n.a. |
PMID[12510838] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12809361] |
NPO14337 | Ecklonia stolonifera | Species | Lessoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12913249] |
NPO20254 | Ipomoea leptophylla | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14640518] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15019787] |
NPO22556 | Dendrolobium lanceolatum | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[15217275] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | root | n.a. |
PMID[15646793] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[17262437] |
NPO25373 | Stereocaulon alpinum | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18288807] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18326559] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18460139] |
NPO21782 | Nuxia sphaerocephala | Species | Stilbaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[19299148] |
NPO927 | Swertia mussotii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19645233] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | tubers | n.a. | n.a. |
PMID[20594848] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | root | n.a. |
PMID[21657081] |
NPO2020 | Corydalis cava | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22029392] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | root | n.a. |
PMID[22029392] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | seed | n.a. |
PMID[22029392] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22029392] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22029392] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[22029392] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22737858] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Essential oil | n.a. | n.a. |
PMID[23163425] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23194502] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23517479] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23865201] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | bulb | n.a. |
PMID[24508058] |
NPO26428 | Ligularia sagitta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24913558] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[25277281] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | root | n.a. | n.a. |
PMID[25597012] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25650289] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | tuber | n.a. |
PMID[25670016] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | garlic skin | n.a. | n.a. |
PMID[25726329] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27444348] |
NPO5305 | Corydalis mucronifera | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29400966] |
NPO41827 | Yarrowia lipolytica ST7403 [crtW crtZ] | Strain | Dipodascaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29552653] |
NPO25373 | Stereocaulon alpinum | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29878768] |
NPO22441 | Senna spectabilis | Species | Fabaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[30413343] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31464439] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31599578] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32058719] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8350088] |
NPO25657 | Mezzettia leptopoda | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9868159] |
NPO927 | Swertia mussotii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Bulb | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | Latex Exudate | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO24480 | Diospyros ebenum | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14337 | Ecklonia stolonifera | Species | Lessoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24584 | Corydalis bungeana | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2020 | Corydalis cava | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29249 | Prunus humilis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29514 | Stizolobium capitatum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1106 | Artabotrys maingayi | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5305 | Corydalis mucronifera | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20090 | Dalbergia spruceana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26428 | Ligularia sagitta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13887 | Erythrophleum suaveolens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21782 | Nuxia sphaerocephala | Species | Stilbaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO927 | Swertia mussotii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23223 | Symphytum officinale | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28612 | Hypecoum leptocarpum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO26230 | Lappula echinata | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25373 | Stereocaulon alpinum | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5305 | Corydalis mucronifera | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO927 | Swertia mussotii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29514 | Stizolobium capitatum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29249 | Prunus humilis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13887 | Erythrophleum suaveolens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23223 | Symphytum officinale | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2020 | Corydalis cava | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26428 | Ligularia sagitta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24087 | Psacalium peltatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1106 | Artabotrys maingayi | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26506 | Hypecoum erectum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24584 | Corydalis bungeana | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25166 | Corydalis ophiocarpa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21782 | Nuxia sphaerocephala | Species | Stilbaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24480 | Diospyros ebenum | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14337 | Ecklonia stolonifera | Species | Lessoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20090 | Dalbergia spruceana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28612 | Hypecoum leptocarpum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13887 | Erythrophleum suaveolens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24480 | Diospyros ebenum | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26506 | Hypecoum erectum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23223 | Symphytum officinale | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5305 | Corydalis mucronifera | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25166 | Corydalis ophiocarpa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20090 | Dalbergia spruceana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29249 | Prunus humilis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26538 | Phellodendron chinese | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24584 | Corydalis bungeana | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18680 | Larix decidua | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12540 | Fuligo septica | Species | Physaraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29272 | Paronychia argentea | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4790 | Bocconia cordata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25505 | Astilbe japonica | Species | Saxifragaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24758 | Angelica dahurica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1106 | Artabotrys maingayi | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28873 | Epinetrum mangenotii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7177 | Inocybe rimosa | Species | Inocybaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13887 | Erythrophleum suaveolens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4574 | Eriocephalus giessii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26230 | Lappula echinata | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23223 | Symphytum officinale | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7312 | Aplidium multiplicatum | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21782 | Nuxia sphaerocephala | Species | Stilbaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22441 | Senna spectabilis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1954 | Colletotrichum capsici | Species | Glomerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15455 | Karwinskia johnstonii | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5491 | Critonia daleoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1818 | Chelidonium japonicum | Species | Cerambycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24868 | Streptomyces aizunensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14045 | Corydalis decumbens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20090 | Dalbergia spruceana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1112 | Papaver armeniacum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25881 | Stachys plumosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22817 | Actinidia valvata | Species | Actinidiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO434 | Parasenecio petasitoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9498 | Papaver somniferum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24476 | Phellodendron amurense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22495 | Cladonia alpestris | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO927 | Swertia mussotii | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26193 | Piper methysticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23007 | Horsfieldia glabra | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29235 | Musca autumnalis | Species | Muscidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17383 | Cyperus nipponicus | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17360 | Argemone albiflora | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18257 | Oberna wallichiana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8144 | Labidiaster annulatus | Species | Labidiasteridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14337 | Ecklonia stolonifera | Species | Lessoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8675 | Fumaria vaillantii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25657 | Mezzettia leptopoda | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21026 | Pericopsis mooniana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21848 | Rosa hybr | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19966 | Dendrobium amplum | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22556 | Dendrolobium lanceolatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26740 | Tolypothrix distorta | Species | Tolypothrichaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24584 | Corydalis bungeana | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15415 | Othonna obtusiloba | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO260 | Cyclacanthia bellae | Species | Latrunculiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25166 | Corydalis ophiocarpa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29249 | Prunus humilis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2826 | Pseudocercospora cruenta | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20958 | Smenospongia aurea | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26963 | Sarcocapnos enneaphylla | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13235 | Berberis chitria | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25624 | Teclea sudanica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4595 | Biprorulus bibax | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2466 | Aloe microstigma | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO336 | Chaetomorpha moniligera | Species | Cladophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14659 | Cereus pecten-aboriginum | Species | Sagartiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23296 | Teucrium carolipaui | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29053 | Dictyostelium longosporum | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16670 | Centaurea sclerolepis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20254 | Ipomoea leptophylla | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5305 | Corydalis mucronifera | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24480 | Diospyros ebenum | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29520 | Curculigo breviscapa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25316 | Lasius niger | Species | Formicidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15522 | Michelia fuscata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14326 | Pseudocercospora fijiensis | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24087 | Psacalium peltatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9511 | Ranunculus serbicus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29080 | Ulex airensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29514 | Stizolobium capitatum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7063 | Gentianella amarella | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28458 | Coccoloba dugandiana | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16414 | Thuja plicata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16169 | Sedum altissimum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10176 | Chrozophora prostrata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22242 | Phellodendron chinense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25484 | Bumelia obtusifolia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25373 | Stereocaulon alpinum | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6137 | Lepista glaucocana | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26428 | Ligularia sagitta | 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 |
---|---|---|---|---|---|---|---|---|
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 31622.8 | nM | PMID[526700] |
NPT210 | Individual Protein | Thyroid stimulating hormone receptor | Homo sapiens | Potency | = | 12589.3 | nM | PMID[526701] |
NPT213 | Individual Protein | Cytochrome P450 2C19 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[526701] |
NPT583 | Individual Protein | Inositol monophosphatase 1 | Rattus norvegicus | Potency | = | 11220.2 | nM | PMID[526700] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 7062.7 | nM | PMID[526700] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 50.1 | nM | PMID[526701] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[526700] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[526703] |
NPT2 | Others | Unspecified | Potency | = | 17782.8 | nM | PMID[526700] | |
NPT2 | Others | Unspecified | Potency | n.a. | 35481.3 | nM | PMID[526702] | |
NPT844 | Organism | Trypanosoma brucei rhodesiense | Trypanosoma brucei rhodesiense | IC50 | = | 8.71 | ug.mL-1 | PMID[526704] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | > | 90.0 | ug.mL-1 | PMID[526704] |
NPT580 | Organism | Trypanosoma cruzi | Trypanosoma cruzi | IC50 | = | 46.27 | ug.mL-1 | PMID[526704] |
☑ 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 NPC308267 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 |
---|---|---|
0.9874 | High Similarity | NPC67978 |
0.9874 | High Similarity | NPC303581 |
0.9748 | High Similarity | NPC86469 |
0.9512 | High Similarity | NPC121400 |
0.9434 | High Similarity | NPC153631 |
0.8663 | High Similarity | NPC27887 |
0.8523 | High Similarity | NPC169387 |
0.8523 | High Similarity | NPC477259 |
0.8483 | Intermediate Similarity | NPC226708 |
0.8409 | Intermediate Similarity | NPC116007 |
0.8409 | Intermediate Similarity | NPC83511 |
0.8407 | Intermediate Similarity | NPC207239 |
0.8344 | Intermediate Similarity | NPC470088 |
0.8278 | Intermediate Similarity | NPC63152 |
0.8253 | Intermediate Similarity | NPC470708 |
0.8251 | Intermediate Similarity | NPC73020 |
0.8251 | Intermediate Similarity | NPC14622 |
0.8251 | Intermediate Similarity | NPC46744 |
0.8251 | Intermediate Similarity | NPC124302 |
0.8251 | Intermediate Similarity | NPC215098 |
0.8251 | Intermediate Similarity | NPC70290 |
0.8242 | Intermediate Similarity | NPC119669 |
0.8242 | Intermediate Similarity | NPC477258 |
0.821 | Intermediate Similarity | NPC469978 |
0.8197 | Intermediate Similarity | NPC24228 |
0.8172 | Intermediate Similarity | NPC202771 |
0.8172 | Intermediate Similarity | NPC328700 |
0.8172 | Intermediate Similarity | NPC2173 |
0.8172 | Intermediate Similarity | NPC119818 |
0.8171 | Intermediate Similarity | NPC207721 |
0.8162 | Intermediate Similarity | NPC226652 |
0.8162 | Intermediate Similarity | NPC120671 |
0.8162 | Intermediate Similarity | NPC72788 |
0.8162 | Intermediate Similarity | NPC314100 |
0.8156 | Intermediate Similarity | NPC18306 |
0.8155 | Intermediate Similarity | NPC234392 |
0.8155 | Intermediate Similarity | NPC31311 |
0.8142 | Intermediate Similarity | NPC125924 |
0.8125 | Intermediate Similarity | NPC222524 |
0.8095 | Intermediate Similarity | NPC41178 |
0.8095 | Intermediate Similarity | NPC216459 |
0.8095 | Intermediate Similarity | NPC138487 |
0.8087 | Intermediate Similarity | NPC469816 |
0.8087 | Intermediate Similarity | NPC469815 |
0.8072 | Intermediate Similarity | NPC223125 |
0.8066 | Intermediate Similarity | NPC141440 |
0.8061 | Intermediate Similarity | NPC475959 |
0.8054 | Intermediate Similarity | NPC71124 |
0.8047 | Intermediate Similarity | NPC146288 |
0.7989 | Intermediate Similarity | NPC268077 |
0.7988 | Intermediate Similarity | NPC93593 |
0.7976 | Intermediate Similarity | NPC210148 |
0.7976 | Intermediate Similarity | NPC233029 |
0.7976 | Intermediate Similarity | NPC223124 |
0.7967 | Intermediate Similarity | NPC166979 |
0.7955 | Intermediate Similarity | NPC227683 |
0.7953 | Intermediate Similarity | NPC106786 |
0.7946 | Intermediate Similarity | NPC33256 |
0.7937 | Intermediate Similarity | NPC207971 |
0.7935 | Intermediate Similarity | NPC254957 |
0.7927 | Intermediate Similarity | NPC125134 |
0.7927 | Intermediate Similarity | NPC137920 |
0.7927 | Intermediate Similarity | NPC86455 |
0.7919 | Intermediate Similarity | NPC59567 |
0.7914 | Intermediate Similarity | NPC5374 |
0.7907 | Intermediate Similarity | NPC135006 |
0.7886 | Intermediate Similarity | NPC284842 |
0.7874 | Intermediate Similarity | NPC231198 |
0.7833 | Intermediate Similarity | NPC149285 |
0.7826 | Intermediate Similarity | NPC7018 |
0.7821 | Intermediate Similarity | NPC35680 |
0.7778 | Intermediate Similarity | NPC78733 |
0.7772 | Intermediate Similarity | NPC208890 |
0.7771 | Intermediate Similarity | NPC306669 |
0.7771 | Intermediate Similarity | NPC238530 |
0.7771 | Intermediate Similarity | NPC276944 |
0.7771 | Intermediate Similarity | NPC232514 |
0.7766 | Intermediate Similarity | NPC23080 |
0.7766 | Intermediate Similarity | NPC193906 |
0.7765 | Intermediate Similarity | NPC148898 |
0.7765 | Intermediate Similarity | NPC58661 |
0.7747 | Intermediate Similarity | NPC102760 |
0.7725 | Intermediate Similarity | NPC229787 |
0.7722 | Intermediate Similarity | NPC5167 |
0.7722 | Intermediate Similarity | NPC85613 |
0.7717 | Intermediate Similarity | NPC474009 |
0.7717 | Intermediate Similarity | NPC471650 |
0.7714 | Intermediate Similarity | NPC476569 |
0.7701 | Intermediate Similarity | NPC477559 |
0.7701 | Intermediate Similarity | NPC232924 |
0.7701 | Intermediate Similarity | NPC306902 |
0.7701 | Intermediate Similarity | NPC160298 |
0.7701 | Intermediate Similarity | NPC266753 |
0.7697 | Intermediate Similarity | NPC28398 |
0.7697 | Intermediate Similarity | NPC474708 |
0.7684 | Intermediate Similarity | NPC210918 |
0.7679 | Intermediate Similarity | NPC51957 |
0.7679 | Intermediate Similarity | NPC476144 |
0.7679 | Intermediate Similarity | NPC16107 |
0.7679 | Intermediate Similarity | NPC210437 |
0.7679 | Intermediate Similarity | NPC106295 |
0.7668 | Intermediate Similarity | NPC80472 |
0.7665 | Intermediate Similarity | NPC46880 |
0.7665 | Intermediate Similarity | NPC145304 |
0.766 | Intermediate Similarity | NPC470646 |
0.7647 | Intermediate Similarity | NPC94499 |
0.7644 | Intermediate Similarity | NPC477080 |
0.764 | Intermediate Similarity | NPC475845 |
0.764 | Intermediate Similarity | NPC241055 |
0.7636 | Intermediate Similarity | NPC213206 |
0.7636 | Intermediate Similarity | NPC328750 |
0.7636 | Intermediate Similarity | NPC188163 |
0.7636 | Intermediate Similarity | NPC474915 |
0.7633 | Intermediate Similarity | NPC7467 |
0.7633 | Intermediate Similarity | NPC37144 |
0.7633 | Intermediate Similarity | NPC59907 |
0.7627 | Intermediate Similarity | NPC476432 |
0.7627 | Intermediate Similarity | NPC24264 |
0.7626 | Intermediate Similarity | NPC55470 |
0.7619 | Intermediate Similarity | NPC327052 |
0.7616 | Intermediate Similarity | NPC220577 |
0.7616 | Intermediate Similarity | NPC104353 |
0.7611 | Intermediate Similarity | NPC4669 |
0.7602 | Intermediate Similarity | NPC476579 |
0.7598 | Intermediate Similarity | NPC75958 |
0.759 | Intermediate Similarity | NPC908 |
0.759 | Intermediate Similarity | NPC138438 |
0.7588 | Intermediate Similarity | NPC211296 |
0.7588 | Intermediate Similarity | NPC469539 |
0.7588 | Intermediate Similarity | NPC469540 |
0.7584 | Intermediate Similarity | NPC247389 |
0.7584 | Intermediate Similarity | NPC57812 |
0.7584 | Intermediate Similarity | NPC474324 |
0.7582 | Intermediate Similarity | NPC148693 |
0.7582 | Intermediate Similarity | NPC294790 |
0.7582 | Intermediate Similarity | NPC118633 |
0.7576 | Intermediate Similarity | NPC314682 |
0.7574 | Intermediate Similarity | NPC476151 |
0.7572 | Intermediate Similarity | NPC76079 |
0.7571 | Intermediate Similarity | NPC302527 |
0.7571 | Intermediate Similarity | NPC225774 |
0.7571 | Intermediate Similarity | NPC167546 |
0.7571 | Intermediate Similarity | NPC16805 |
0.7561 | Intermediate Similarity | NPC194359 |
0.7561 | Intermediate Similarity | NPC28641 |
0.7561 | Intermediate Similarity | NPC95366 |
0.7561 | Intermediate Similarity | NPC248505 |
0.7551 | Intermediate Similarity | NPC46990 |
0.7547 | Intermediate Similarity | NPC286683 |
0.7547 | Intermediate Similarity | NPC172403 |
0.7544 | Intermediate Similarity | NPC127827 |
0.7543 | Intermediate Similarity | NPC111485 |
0.7543 | Intermediate Similarity | NPC118804 |
0.7541 | Intermediate Similarity | NPC99723 |
0.7528 | Intermediate Similarity | NPC219341 |
0.7527 | Intermediate Similarity | NPC162694 |
0.7527 | Intermediate Similarity | NPC230098 |
0.7515 | Intermediate Similarity | NPC290404 |
0.7514 | Intermediate Similarity | NPC2314 |
0.7514 | Intermediate Similarity | NPC118332 |
0.75 | Intermediate Similarity | NPC145446 |
0.75 | Intermediate Similarity | NPC89504 |
0.75 | Intermediate Similarity | NPC215829 |
0.75 | Intermediate Similarity | NPC95485 |
0.75 | Intermediate Similarity | NPC474990 |
0.75 | Intermediate Similarity | NPC137172 |
0.75 | Intermediate Similarity | NPC88065 |
0.75 | Intermediate Similarity | NPC37220 |
0.75 | Intermediate Similarity | NPC97072 |
0.7486 | Intermediate Similarity | NPC3273 |
0.7486 | Intermediate Similarity | NPC298979 |
0.7485 | Intermediate Similarity | NPC477565 |
0.7485 | Intermediate Similarity | NPC103379 |
0.7472 | Intermediate Similarity | NPC168409 |
0.7471 | Intermediate Similarity | NPC224687 |
0.7471 | Intermediate Similarity | NPC296575 |
0.7471 | Intermediate Similarity | NPC169742 |
0.7471 | Intermediate Similarity | NPC87295 |
0.7471 | Intermediate Similarity | NPC308555 |
0.7459 | Intermediate Similarity | NPC65403 |
0.7455 | Intermediate Similarity | NPC252107 |
0.7455 | Intermediate Similarity | NPC225745 |
0.7453 | Intermediate Similarity | NPC160193 |
0.7446 | Intermediate Similarity | NPC474745 |
0.7444 | Intermediate Similarity | NPC266176 |
0.7444 | Intermediate Similarity | NPC158148 |
0.7444 | Intermediate Similarity | NPC82533 |
0.7444 | Intermediate Similarity | NPC290759 |
0.7443 | Intermediate Similarity | NPC261484 |
0.7442 | Intermediate Similarity | NPC478189 |
0.744 | Intermediate Similarity | NPC136860 |
0.744 | Intermediate Similarity | NPC476567 |
0.744 | Intermediate Similarity | NPC128019 |
0.7439 | Intermediate Similarity | NPC96406 |
0.7432 | Intermediate Similarity | NPC474470 |
0.743 | Intermediate Similarity | NPC86144 |
0.743 | Intermediate Similarity | NPC304659 |
0.743 | Intermediate Similarity | NPC476002 |
0.743 | Intermediate Similarity | NPC61141 |
0.7429 | Intermediate Similarity | NPC57512 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC308267 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 |
---|---|---|---|
0.8434 | Intermediate Similarity | NPD5977 | Approved |
0.8434 | Intermediate Similarity | NPD5978 | Approved |
0.8251 | Intermediate Similarity | NPD4420 | Approved |
0.8172 | Intermediate Similarity | NPD5006 | Approved |
0.8172 | Intermediate Similarity | NPD5005 | Approved |
0.7927 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7824 | Intermediate Similarity | NPD6386 | Approved |
0.7824 | Intermediate Similarity | NPD6385 | Approved |
0.779 | Intermediate Similarity | NPD7280 | Phase 3 |
0.779 | Intermediate Similarity | NPD7281 | Phase 3 |
0.7706 | Intermediate Similarity | NPD824 | Approved |
0.7692 | Intermediate Similarity | NPD3641 | Approved |
0.7692 | Intermediate Similarity | NPD3639 | Approved |
0.7692 | Intermediate Similarity | NPD6662 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7684 | Intermediate Similarity | NPD5242 | Approved |
0.7679 | Intermediate Similarity | NPD4584 | Approved |
0.7661 | Intermediate Similarity | NPD1337 | Clinical (unspecified phase) |
0.7636 | Intermediate Similarity | NPD4664 | Clinical (unspecified phase) |
0.7634 | Intermediate Similarity | NPD5525 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD6873 | Phase 2 |
0.7558 | Intermediate Similarity | NPD6875 | Approved |
0.7558 | Intermediate Similarity | NPD6876 | Approved |
0.7554 | Intermediate Similarity | NPD6618 | Phase 2 |
0.7526 | Intermediate Similarity | NPD5564 | Approved |
0.7514 | Intermediate Similarity | NPD7109 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD7110 | Phase 1 |
0.75 | Intermediate Similarity | NPD5457 | Discontinued |
0.75 | Intermediate Similarity | NPD4859 | Phase 1 |
0.7486 | Intermediate Similarity | NPD5616 | Clinical (unspecified phase) |
0.7398 | Intermediate Similarity | NPD7607 | Clinical (unspecified phase) |
0.7394 | Intermediate Similarity | NPD7235 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD2492 | Phase 1 |
0.7312 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD743 | Approved |
0.7283 | Intermediate Similarity | NPD1670 | Discontinued |
0.7283 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7253 | Intermediate Similarity | NPD2898 | Approved |
0.7251 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7249 | Intermediate Similarity | NPD7291 | Discontinued |
0.7245 | Intermediate Similarity | NPD956 | Clinical (unspecified phase) |
0.724 | Intermediate Similarity | NPD4413 | Clinical (unspecified phase) |
0.7231 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7231 | Intermediate Similarity | NPD4107 | Approved |
0.7228 | Intermediate Similarity | NPD5312 | Approved |
0.7228 | Intermediate Similarity | NPD3050 | Clinical (unspecified phase) |
0.7228 | Intermediate Similarity | NPD5313 | Approved |
0.7219 | Intermediate Similarity | NPD2971 | Approved |
0.7219 | Intermediate Similarity | NPD2968 | Approved |
0.7217 | Intermediate Similarity | NPD6625 | Approved |
0.7207 | Intermediate Similarity | NPD8005 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.7158 | Intermediate Similarity | NPD6040 | Clinical (unspecified phase) |
0.7151 | Intermediate Similarity | NPD6297 | Approved |
0.7135 | Intermediate Similarity | NPD7296 | Approved |
0.712 | Intermediate Similarity | NPD6377 | Clinical (unspecified phase) |
0.711 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7108 | Intermediate Similarity | NPD3140 | Approved |
0.7108 | Intermediate Similarity | NPD3142 | Approved |
0.7107 | Intermediate Similarity | NPD4482 | Phase 3 |
0.7102 | Intermediate Similarity | NPD4017 | Approved |
0.7095 | Intermediate Similarity | NPD2560 | Approved |
0.7095 | Intermediate Similarity | NPD2563 | Approved |
0.7088 | Intermediate Similarity | NPD6107 | Approved |
0.7086 | Intermediate Similarity | NPD6030 | Approved |
0.7086 | Intermediate Similarity | NPD6031 | Approved |
0.7083 | Intermediate Similarity | NPD6895 | Approved |
0.7083 | Intermediate Similarity | NPD3808 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD6896 | Approved |
0.7073 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7065 | Intermediate Similarity | NPD5950 | Discontinued |
0.7056 | Intermediate Similarity | NPD4947 | Clinical (unspecified phase) |
0.7041 | Intermediate Similarity | NPD5071 | Phase 2 |
0.7041 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7041 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD4846 | Phase 2 |
0.7037 | Intermediate Similarity | NPD6146 | Clinical (unspecified phase) |
0.703 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7017 | Intermediate Similarity | NPD1309 | Phase 2 |
0.7017 | Intermediate Similarity | NPD1307 | Phase 2 |
0.7016 | Intermediate Similarity | NPD4084 | Clinical (unspecified phase) |
0.701 | Intermediate Similarity | NPD4466 | Phase 1 |
0.7006 | Intermediate Similarity | NPD2649 | Approved |
0.7006 | Intermediate Similarity | NPD2651 | Approved |
0.7005 | Intermediate Similarity | NPD5441 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD6851 | Approved |
0.7 | Intermediate Similarity | NPD6853 | Approved |
0.7 | Intermediate Similarity | NPD5353 | Approved |
0.6995 | Remote Similarity | NPD2488 | Approved |
0.6995 | Remote Similarity | NPD2490 | Approved |
0.699 | Remote Similarity | NPD2975 | Approved |
0.699 | Remote Similarity | NPD2974 | Approved |
0.699 | Remote Similarity | NPD2973 | Approved |
0.6989 | Remote Similarity | NPD7893 | Clinical (unspecified phase) |
0.6988 | Remote Similarity | NPD5718 | Phase 2 |
0.6985 | Remote Similarity | NPD3057 | Approved |
0.6983 | Remote Similarity | NPD7248 | Discontinued |
0.6983 | Remote Similarity | NPD7298 | Approved |
0.6983 | Remote Similarity | NPD6279 | Approved |
0.6983 | Remote Similarity | NPD6280 | Approved |
0.6977 | Remote Similarity | NPD2654 | Approved |
0.6957 | Remote Similarity | NPD4166 | Phase 2 |
0.6957 | Remote Similarity | NPD6747 | Phase 1 |
0.6946 | Remote Similarity | NPD554 | Clinical (unspecified phase) |
0.6932 | Remote Similarity | NPD3647 | Clinical (unspecified phase) |
0.6927 | Remote Similarity | NPD3863 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD7832 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD7833 | Phase 2 |
0.6923 | Remote Similarity | NPD7831 | Phase 2 |
0.6912 | Remote Similarity | NPD5914 | Approved |
0.69 | Remote Similarity | NPD2491 | Approved |
0.69 | Remote Similarity | NPD3448 | Approved |
0.69 | Remote Similarity | NPD3533 | Approved |
0.69 | Remote Similarity | NPD2972 | Approved |
0.6898 | Remote Similarity | NPD8251 | Approved |
0.6898 | Remote Similarity | NPD2822 | Clinical (unspecified phase) |
0.6898 | Remote Similarity | NPD8099 | Discontinued |
0.6898 | Remote Similarity | NPD7177 | Discontinued |
0.6898 | Remote Similarity | NPD8252 | Approved |
0.6895 | Remote Similarity | NPD4419 | Clinical (unspecified phase) |
0.6895 | Remote Similarity | NPD7190 | Clinical (unspecified phase) |
0.6893 | Remote Similarity | NPD5586 | Clinical (unspecified phase) |
0.6889 | Remote Similarity | NPD6844 | Discontinued |
0.6889 | Remote Similarity | NPD7577 | Discontinued |
0.6884 | Remote Similarity | NPD4580 | Approved |
0.6884 | Remote Similarity | NPD7255 | Clinical (unspecified phase) |
0.6882 | Remote Similarity | NPD4481 | Phase 3 |
0.6882 | Remote Similarity | NPD6894 | Phase 1 |
0.6882 | Remote Similarity | NPD4575 | Clinical (unspecified phase) |
0.6878 | Remote Similarity | NPD683 | Approved |
0.6868 | Remote Similarity | NPD5019 | Clinical (unspecified phase) |
0.6868 | Remote Similarity | NPD6788 | Approved |
0.6865 | Remote Similarity | NPD6808 | Phase 2 |
0.6865 | Remote Similarity | NPD6071 | Discontinued |
0.6862 | Remote Similarity | NPD8156 | Discontinued |
0.6854 | Remote Similarity | NPD4210 | Discontinued |
0.685 | Remote Similarity | NPD2493 | Approved |
0.685 | Remote Similarity | NPD3452 | Approved |
0.685 | Remote Similarity | NPD2494 | Approved |
0.685 | Remote Similarity | NPD3450 | Approved |
0.6842 | Remote Similarity | NPD5192 | Clinical (unspecified phase) |
0.6842 | Remote Similarity | NPD7038 | Approved |
0.6842 | Remote Similarity | NPD7039 | Approved |
0.684 | Remote Similarity | NPD7279 | Phase 2 |
0.684 | Remote Similarity | NPD5619 | Clinical (unspecified phase) |
0.684 | Remote Similarity | NPD7278 | Phase 2 |
0.6837 | Remote Similarity | NPD6181 | Discontinued |
0.6833 | Remote Similarity | NPD4773 | Phase 2 |
0.6833 | Remote Similarity | NPD4772 | Phase 2 |
0.6828 | Remote Similarity | NPD8051 | Clinical (unspecified phase) |
0.6816 | Remote Similarity | NPD7261 | Clinical (unspecified phase) |
0.6816 | Remote Similarity | NPD7626 | Approved |
0.6816 | Remote Similarity | NPD7627 | Approved |
0.6811 | Remote Similarity | NPD2821 | Approved |
0.6811 | Remote Similarity | NPD7802 | Discontinued |
0.6809 | Remote Similarity | NPD3818 | Discontinued |
0.6809 | Remote Similarity | NPD2163 | Approved |
0.6802 | Remote Similarity | NPD4476 | Approved |
0.6802 | Remote Similarity | NPD4477 | Approved |
0.68 | Remote Similarity | NPD5241 | Discontinued |
0.68 | Remote Similarity | NPD5307 | Clinical (unspecified phase) |
0.6798 | Remote Similarity | NPD5976 | Discontinued |
0.6796 | Remote Similarity | NPD7317 | Phase 3 |
0.6792 | Remote Similarity | NPD6997 | Phase 2 |
0.6791 | Remote Similarity | NPD3451 | Clinical (unspecified phase) |
0.6789 | Remote Similarity | NPD3823 | Discontinued |
0.678 | Remote Similarity | NPD1424 | Approved |
0.6778 | Remote Similarity | NPD7028 | Phase 2 |
0.6774 | Remote Similarity | NPD5183 | Approved |
0.6774 | Remote Similarity | NPD5186 | Approved |
0.6763 | Remote Similarity | NPD7827 | Phase 1 |
0.6761 | Remote Similarity | NPD7124 | Phase 2 |
0.6758 | Remote Similarity | NPD4585 | Approved |
0.6758 | Remote Similarity | NPD2977 | Approved |
0.6758 | Remote Similarity | NPD2978 | Approved |
0.6757 | Remote Similarity | NPD5494 | Approved |
0.6757 | Remote Similarity | NPD7201 | Clinical (unspecified phase) |
0.6755 | Remote Similarity | NPD3446 | Phase 1 |
0.675 | Remote Similarity | NPD5536 | Phase 2 |
0.6749 | Remote Similarity | NPD4582 | Approved |
0.6749 | Remote Similarity | NPD4583 | Approved |
0.6746 | Remote Similarity | NPD4475 | Approved |
0.6746 | Remote Similarity | NPD4474 | Approved |
0.6737 | Remote Similarity | NPD3885 | Approved |
0.6727 | Remote Similarity | NPD1876 | Approved |
0.6725 | Remote Similarity | NPD2653 | Approved |
0.6724 | Remote Similarity | NPD3655 | Clinical (unspecified phase) |
0.6722 | Remote Similarity | NPD7458 | Discontinued |
0.6721 | Remote Similarity | NPD7318 | Phase 3 |
0.672 | Remote Similarity | NPD7199 | Phase 2 |
0.6718 | Remote Similarity | NPD3349 | Phase 2 |
0.6718 | Remote Similarity | NPD7693 | Approved |
0.6717 | Remote Similarity | NPD3473 | Clinical (unspecified phase) |
0.6715 | Remote Similarity | NPD5676 | Approved |
0.6714 | Remote Similarity | NPD5980 | Discovery |
0.6707 | Remote Similarity | NPD3972 | Approved |
0.6704 | Remote Similarity | NPD7427 | Discontinued |
0.6704 | Remote Similarity | NPD1914 | Approved |
0.67 | Remote Similarity | NPD4002 | 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.