Molecular Weight:   | 590.27 |
Volume:   | 588.743 |
LogP:   | 3.167 |
LogD:   | 2.26 |
LogS:   | -3.93 |
# Rotatable Bonds:   | 13 |
TPSA:   | 151.1 |
# H-Bond Aceptor:   | 11 |
# H-Bond Donor:   | 1 |
# Rings:   | 4 |
# Heavy Atoms:   | 11 |
QED Drug-Likeness Score:   | 0.186 |
Synthetic Accessibility Score:   | 5.844 |
Fsp3:   | 0.677 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.324 |
MDCK Permeability:   | 6.466069316957146e-05 |
Pgp-inhibitor:   | 0.937 |
Pgp-substrate:   | 0.913 |
Human Intestinal Absorption (HIA):   | 0.151 |
20% Bioavailability (F20%):   | 0.885 |
30% Bioavailability (F30%):   | 0.976 |
Blood-Brain-Barrier Penetration (BBB):   | 0.206 |
Plasma Protein Binding (PPB):   | 86.56385040283203% |
Volume Distribution (VD):   | 1.324 |
Pgp-substrate:   | 10.28557014465332% |
CYP1A2-inhibitor:   | 0.013 |
CYP1A2-substrate:   | 0.094 |
CYP2C19-inhibitor:   | 0.122 |
CYP2C19-substrate:   | 0.141 |
CYP2C9-inhibitor:   | 0.773 |
CYP2C9-substrate:   | 0.066 |
CYP2D6-inhibitor:   | 0.238 |
CYP2D6-substrate:   | 0.09 |
CYP3A4-inhibitor:   | 0.614 |
CYP3A4-substrate:   | 0.52 |
Clearance (CL):   | 4.18 |
Half-life (T1/2):   | 0.808 |
hERG Blockers:   | 0.043 |
Human Hepatotoxicity (H-HT):   | 0.794 |
Drug-inuced Liver Injury (DILI):   | 0.84 |
AMES Toxicity:   | 0.056 |
Rat Oral Acute Toxicity:   | 0.665 |
Maximum Recommended Daily Dose:   | 0.902 |
Skin Sensitization:   | 0.164 |
Carcinogencity:   | 0.067 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.041 |
Respiratory Toxicity:   | 0.661 |
Natural Product ID:   | NPC209296 |
Common Name*:   | Diosmin |
IUPAC Name:   | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Synonyms:   | Diosmin; Diovenor |
Standard InCHIKey:   | GZSOSUNBTXMUFQ-YFAPSIMESA-N |
Standard InCHI:   | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
SMILES:   | COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL231884 |
PubChem CID:   |
5281613 |
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 |
---|---|---|---|---|---|---|---|---|
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2009.03.042] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)81142-5] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(99)00119-3] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.3136/fstr.15.499] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.5897/AJB10.140] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.5897/AJB2010.000-3252] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[10606547] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10606602] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11559179] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17689080] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18001808] |
NPO22561 | Dickeya chrysanthemi | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[18803373] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20954721] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23479199] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | Tongxiang, China | n.a. |
PMID[24621197] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25620156] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[28248102] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7463094] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8201313] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8699182] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO17045 | Argyreia speciosa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19487 | Dorstenia mannii | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8314 | Euodia ruticarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4877 | Euodia officinalis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16845 | Euodia bodinieri | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17562 | Phyllidiella pustulosa | Species | Phyllidiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20440 | Chrysanthemum x morifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15730 | Citrus medica | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3292 | Desmodium styracifolium | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10082 | Citrus unshiu | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13651 | Chondodendron toxicoferum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO319 | Citrus limon | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23256 | Mentha arvensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16705 | Krameria parvifolia | Species | Krameriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14650 | Lobelia chinensis | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19064 | Forsythia giraldiana | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5270 | Citrus natsudaidai | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25443 | Citrus reticulata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17863 | Artocarpus styracifolius | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19412 | Capsella bursa | Species | Donacidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13857 | Mentha canadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16030 | Lecanora coniza | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18488 | Streptomyces griseolus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22561 | Dickeya chrysanthemi | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17045 | Argyreia speciosa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17431 | Vernonia profuga | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19935 | Evodia rutaecarpa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17752 | Mentha X piperita | Strain | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19487 | Dorstenia mannii | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18822 | Dacrydium intermedium | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22902 | Alnus alnobetula | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17694 | Nicotiana tabacum | Species | Solanaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO17752 | NPC209296 | n.a. | n.a. | 95.5 | n.a. | n.a. | mg/100g of FW | Database [Phenol-Explorer] |
NPO319 | NPC209296 | n.a. | n.a. | 2.92 | n.a. | n.a. | mg/100mL | Database [Phenol-Explorer] |
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 0.0 | % | PMID[468900] |
NPT492 | Cell Line | Caco-2 | Homo sapiens | Activity | = | 61.9 | % | PMID[468901] |
NPT492 | Cell Line | Caco-2 | Homo sapiens | Activity | = | 68.9 | % | PMID[468901] |
NPT1038 | Individual Protein | Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 31622.8 | nM | PMID[468903] |
NPT56 | Individual Protein | Beta-lactamase AmpC | Escherichia coli K-12 | Potency | = | 19952.6 | nM | PMID[468903] |
NPT59 | Individual Protein | DNA polymerase beta | Homo sapiens | Potency | = | 25118.9 | nM | PMID[468903] |
NPT532 | Individual Protein | Lysine-specific demethylase 4A | Homo sapiens | Potency | n.a. | 19952.6 | nM | PMID[468903] |
NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 39810.7 | nM | PMID[468903] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 5802.4 | nM | PMID[468903] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 562.3 | nM | PMID[468903] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 9.59 | % | PMID[468906] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 18887.6 | nM | PMID[468903] |
NPT444 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 1 | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[468903] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[468909] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 36.26 | % | PMID[468915] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 32.82 | % | PMID[468915] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 30.53 | % | PMID[468915] |
NPT2219 | Cell Line | C2C12 | Mus musculus | IC10 | = | 5.14 | ug ml-1 | PMID[468920] |
NPT2219 | Cell Line | C2C12 | Mus musculus | IC50 | = | 19.97 | ug.mL-1 | PMID[468920] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 14958.9 | nM | PubChem BioAssay data set |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC25 | = | 70.0 | nM | PMID[468899] |
NPT35 | Others | n.a. | Stability | = | 102.8 | % | PMID[468901] | |
NPT35 | Others | n.a. | Stability | = | 88.6 | % | PMID[468901] | |
NPT35 | Others | n.a. | Stability | = | 78.4 | % | PMID[468901] | |
NPT35 | Others | n.a. | Stability | = | 0.0 | % | PMID[468901] | |
NPT2 | Others | Unspecified | IC50 | > | 200000.0 | nM | PMID[468902] | |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 11220.2 | nM | PMID[468903] |
NPT2 | Others | Unspecified | Potency | n.a. | 5623.4 | nM | PMID[468903] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 10417.9 | nM | PMID[468903] |
NPT803 | Individual Protein | Flap endonuclease 1 | Homo sapiens | Potency | n.a. | 56234.1 | nM | PMID[468903] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 2818.4 | nM | PMID[468903] |
NPT9 | Individual Protein | DNA polymerase eta | Homo sapiens | Potency | n.a. | 79432.8 | nM | PMID[468903] |
NPT755 | Individual Protein | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | Homo sapiens | Potency | n.a. | 79432.8 | nM | PMID[468903] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | 7.92 | % | PMID[468906] |
NPT35 | Others | n.a. | LogP | = | -0.1 | n.a. | PMID[468907] | |
NPT35 | Others | n.a. | Solubility | = | 1.2 | ug.mL-1 | PMID[468907] | |
NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[468903] | |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 93.34 | % | PMID[468908] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 67.13 | % | PMID[468908] |
NPT9 | Individual Protein | DNA polymerase eta | Homo sapiens | Potency | n.a. | 3013.1 | nM | PMID[468903] |
NPT2 | Others | Unspecified | Potency | n.a. | 35481.3 | nM | PMID[468909] | |
NPT2 | Others | Unspecified | Ac50 | n.a. | 5.012 | uM | PMID[468910] | |
NPT2 | Others | Unspecified | AC50 | n.a. | 5011.9 | nM | PMID[468910] | |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition index | = | 0.02052 | n.a. | PMID[468911] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 1.06 | % | PMID[468912] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Hit score | = | 0.0775 | n.a. | PMID[468913] |
NPT21762 | SINGLE PROTEIN | Lysine-specific histone demethylase 1 | Homo sapiens | IC50 | = | 10140.0 | nM | PMID[468914] |
NPT2 | Others | Unspecified | IC50 | > | 100000.0 | nM | PMID[468915] | |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 8.3 | % | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 33.8 | % | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 27.3 | % | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 9.18 | mM | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 8.94 | mM | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 2.04 | mM | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 2.24 | mM | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 11.2 | % | PMID[468915] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 13.5 | % | PMID[468915] |
NPT2 | Others | Unspecified | Inhibition | = | 40.0 | % | PMID[468916] | |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -5.263 | % | PMID[468917] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.19 | % | PMID[468918] |
NPT981 | Individual Protein | Inhibitor of nuclear factor kappa B kinase beta subunit | Homo sapiens | IC50 | = | 3890.0 | nM | PMID[468921] |
NPT2 | Others | Unspecified | Potency | n.a. | 29849.3 | nM | PubChem BioAssay data set |
☑ 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 NPC209296 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 | NPC195257 |
0.9874 | High Similarity | NPC86008 |
0.9873 | High Similarity | NPC115674 |
0.9873 | High Similarity | NPC210073 |
0.9814 | High Similarity | NPC204693 |
0.9814 | High Similarity | NPC208668 |
0.9812 | High Similarity | NPC231194 |
0.9812 | High Similarity | NPC105095 |
0.9812 | High Similarity | NPC44328 |
0.9812 | High Similarity | NPC177731 |
0.9812 | High Similarity | NPC79056 |
0.9812 | High Similarity | NPC51326 |
0.981 | High Similarity | NPC22832 |
0.981 | High Similarity | NPC284277 |
0.981 | High Similarity | NPC311830 |
0.981 | High Similarity | NPC475497 |
0.981 | High Similarity | NPC475366 |
0.9753 | High Similarity | NPC16194 |
0.9753 | High Similarity | NPC220173 |
0.9753 | High Similarity | NPC19108 |
0.9753 | High Similarity | NPC476472 |
0.9753 | High Similarity | NPC294815 |
0.9753 | High Similarity | NPC198199 |
0.9753 | High Similarity | NPC473327 |
0.9752 | High Similarity | NPC180918 |
0.9752 | High Similarity | NPC256760 |
0.975 | High Similarity | NPC43587 |
0.975 | High Similarity | NPC293629 |
0.9748 | High Similarity | NPC236934 |
0.9748 | High Similarity | NPC8856 |
0.9748 | High Similarity | NPC5778 |
0.9747 | High Similarity | NPC222936 |
0.9747 | High Similarity | NPC309025 |
0.9747 | High Similarity | NPC270335 |
0.9747 | High Similarity | NPC243930 |
0.9747 | High Similarity | NPC19709 |
0.9747 | High Similarity | NPC284960 |
0.9747 | High Similarity | NPC88023 |
0.9747 | High Similarity | NPC191306 |
0.9689 | High Similarity | NPC67105 |
0.9689 | High Similarity | NPC95866 |
0.9689 | High Similarity | NPC285197 |
0.9689 | High Similarity | NPC150767 |
0.9689 | High Similarity | NPC78734 |
0.9688 | High Similarity | NPC229729 |
0.9686 | High Similarity | NPC15358 |
0.9684 | High Similarity | NPC189142 |
0.9684 | High Similarity | NPC473043 |
0.9684 | High Similarity | NPC77660 |
0.9634 | High Similarity | NPC89052 |
0.9634 | High Similarity | NPC173837 |
0.9634 | High Similarity | NPC120952 |
0.9634 | High Similarity | NPC251417 |
0.963 | High Similarity | NPC471725 |
0.963 | High Similarity | NPC3583 |
0.963 | High Similarity | NPC60735 |
0.963 | High Similarity | NPC134532 |
0.963 | High Similarity | NPC261254 |
0.963 | High Similarity | NPC155877 |
0.963 | High Similarity | NPC471748 |
0.963 | High Similarity | NPC259152 |
0.963 | High Similarity | NPC203259 |
0.963 | High Similarity | NPC176740 |
0.963 | High Similarity | NPC33054 |
0.963 | High Similarity | NPC26230 |
0.9627 | High Similarity | NPC219904 |
0.9627 | High Similarity | NPC229687 |
0.9627 | High Similarity | NPC223747 |
0.9627 | High Similarity | NPC226294 |
0.9627 | High Similarity | NPC227508 |
0.9627 | High Similarity | NPC120099 |
0.9627 | High Similarity | NPC58053 |
0.9627 | High Similarity | NPC475942 |
0.9627 | High Similarity | NPC45638 |
0.9627 | High Similarity | NPC105283 |
0.9627 | High Similarity | NPC186807 |
0.9627 | High Similarity | NPC93337 |
0.9627 | High Similarity | NPC225434 |
0.9627 | High Similarity | NPC469931 |
0.9627 | High Similarity | NPC201292 |
0.9627 | High Similarity | NPC203050 |
0.9627 | High Similarity | NPC105025 |
0.9625 | High Similarity | NPC197285 |
0.9625 | High Similarity | NPC21100 |
0.9623 | High Similarity | NPC29830 |
0.9623 | High Similarity | NPC168822 |
0.962 | High Similarity | NPC182045 |
0.9576 | High Similarity | NPC126784 |
0.9576 | High Similarity | NPC470444 |
0.9576 | High Similarity | NPC473571 |
0.9576 | High Similarity | NPC470443 |
0.9576 | High Similarity | NPC110941 |
0.9576 | High Similarity | NPC192539 |
0.9576 | High Similarity | NPC241423 |
0.9576 | High Similarity | NPC473682 |
0.9573 | High Similarity | NPC169733 |
0.9573 | High Similarity | NPC292019 |
0.9573 | High Similarity | NPC202908 |
0.9573 | High Similarity | NPC122467 |
0.9573 | High Similarity | NPC89127 |
0.9573 | High Similarity | NPC255799 |
0.9573 | High Similarity | NPC48984 |
0.9573 | High Similarity | NPC219043 |
0.9573 | High Similarity | NPC471669 |
0.9573 | High Similarity | NPC14187 |
0.9571 | High Similarity | NPC472993 |
0.9571 | High Similarity | NPC51774 |
0.9571 | High Similarity | NPC25724 |
0.9571 | High Similarity | NPC236191 |
0.9571 | High Similarity | NPC239549 |
0.9568 | High Similarity | NPC255157 |
0.9568 | High Similarity | NPC206123 |
0.9568 | High Similarity | NPC156869 |
0.9568 | High Similarity | NPC21190 |
0.9568 | High Similarity | NPC254855 |
0.9568 | High Similarity | NPC67326 |
0.9568 | High Similarity | NPC29958 |
0.9568 | High Similarity | NPC183357 |
0.9568 | High Similarity | NPC259896 |
0.9568 | High Similarity | NPC218488 |
0.9568 | High Similarity | NPC22195 |
0.9568 | High Similarity | NPC136042 |
0.9565 | High Similarity | NPC84362 |
0.9565 | High Similarity | NPC52550 |
0.9565 | High Similarity | NPC226304 |
0.9565 | High Similarity | NPC477502 |
0.9565 | High Similarity | NPC146792 |
0.9565 | High Similarity | NPC58716 |
0.9565 | High Similarity | NPC317489 |
0.9565 | High Similarity | NPC275454 |
0.9565 | High Similarity | NPC127546 |
0.9565 | High Similarity | NPC265530 |
0.9565 | High Similarity | NPC173637 |
0.9565 | High Similarity | NPC45400 |
0.9565 | High Similarity | NPC45618 |
0.9565 | High Similarity | NPC325555 |
0.9565 | High Similarity | NPC223424 |
0.9563 | High Similarity | NPC277205 |
0.956 | High Similarity | NPC300537 |
0.956 | High Similarity | NPC127782 |
0.9557 | High Similarity | NPC110349 |
0.9512 | High Similarity | NPC102028 |
0.9512 | High Similarity | NPC294629 |
0.9512 | High Similarity | NPC142996 |
0.9509 | High Similarity | NPC475155 |
0.9509 | High Similarity | NPC117260 |
0.9509 | High Similarity | NPC267254 |
0.9509 | High Similarity | NPC476405 |
0.9509 | High Similarity | NPC254540 |
0.9509 | High Similarity | NPC153755 |
0.9509 | High Similarity | NPC211594 |
0.9509 | High Similarity | NPC172807 |
0.9509 | High Similarity | NPC235575 |
0.9509 | High Similarity | NPC205076 |
0.9509 | High Similarity | NPC301683 |
0.9509 | High Similarity | NPC48773 |
0.9509 | High Similarity | NPC307518 |
0.9506 | High Similarity | NPC95855 |
0.9506 | High Similarity | NPC61791 |
0.9506 | High Similarity | NPC170675 |
0.9506 | High Similarity | NPC52382 |
0.9506 | High Similarity | NPC270578 |
0.9506 | High Similarity | NPC210042 |
0.9506 | High Similarity | NPC472381 |
0.9506 | High Similarity | NPC471457 |
0.9506 | High Similarity | NPC472383 |
0.9506 | High Similarity | NPC112755 |
0.9503 | High Similarity | NPC118284 |
0.9503 | High Similarity | NPC179950 |
0.9503 | High Similarity | NPC99957 |
0.9503 | High Similarity | NPC88789 |
0.9503 | High Similarity | NPC56077 |
0.9503 | High Similarity | NPC276222 |
0.9503 | High Similarity | NPC253662 |
0.9503 | High Similarity | NPC308404 |
0.9503 | High Similarity | NPC73855 |
0.9503 | High Similarity | NPC328940 |
0.9503 | High Similarity | NPC113968 |
0.9503 | High Similarity | NPC135599 |
0.9503 | High Similarity | NPC274618 |
0.9503 | High Similarity | NPC277174 |
0.9503 | High Similarity | NPC181616 |
0.9503 | High Similarity | NPC145038 |
0.9503 | High Similarity | NPC281131 |
0.95 | High Similarity | NPC88043 |
0.9494 | High Similarity | NPC138811 |
0.9494 | High Similarity | NPC22062 |
0.9494 | High Similarity | NPC473634 |
0.9461 | High Similarity | NPC470449 |
0.9461 | High Similarity | NPC470447 |
0.9461 | High Similarity | NPC470445 |
0.9461 | High Similarity | NPC470446 |
0.9461 | High Similarity | NPC473072 |
0.9458 | High Similarity | NPC471030 |
0.9455 | High Similarity | NPC473862 |
0.9455 | High Similarity | NPC65563 |
0.9455 | High Similarity | NPC8573 |
0.9455 | High Similarity | NPC470949 |
0.9451 | High Similarity | NPC101026 |
0.9451 | High Similarity | NPC42773 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC209296 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
1.0 | High Similarity | NPD7054 | Approved |
0.9937 | High Similarity | NPD7472 | Approved |
0.9812 | High Similarity | NPD7074 | Phase 3 |
0.9691 | High Similarity | NPD7251 | Discontinued |
0.9632 | High Similarity | NPD7808 | Phase 3 |
0.963 | High Similarity | NPD6797 | Phase 2 |
0.9325 | High Similarity | NPD3818 | Discontinued |
0.9277 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9202 | High Similarity | NPD6166 | Phase 2 |
0.9202 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9202 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9187 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9152 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.9057 | High Similarity | NPD1934 | Approved |
0.8882 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8882 | High Similarity | NPD2801 | Approved |
0.8712 | High Similarity | NPD3817 | Phase 2 |
0.8671 | High Similarity | NPD1511 | Approved |
0.858 | High Similarity | NPD4380 | Phase 2 |
0.8562 | High Similarity | NPD1512 | Approved |
0.8545 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8545 | High Similarity | NPD3882 | Suspended |
0.8439 | Intermediate Similarity | NPD6559 | Discontinued |
0.8383 | Intermediate Similarity | NPD7075 | Discontinued |
0.8382 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8284 | Intermediate Similarity | NPD5494 | Approved |
0.8232 | Intermediate Similarity | NPD1653 | Approved |
0.8208 | Intermediate Similarity | NPD7228 | Approved |
0.8204 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.816 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8155 | Intermediate Similarity | NPD5402 | Approved |
0.8155 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8144 | Intermediate Similarity | NPD6801 | Discontinued |
0.8129 | Intermediate Similarity | NPD6959 | Discontinued |
0.8125 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8125 | Intermediate Similarity | NPD7685 | Pre-registration |
0.8095 | Intermediate Similarity | NPD7819 | Suspended |
0.8095 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8061 | Intermediate Similarity | NPD5403 | Approved |
0.8057 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8046 | Intermediate Similarity | NPD7473 | Discontinued |
0.8034 | Intermediate Similarity | NPD8312 | Approved |
0.8034 | Intermediate Similarity | NPD8313 | Approved |
0.8022 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD2796 | Approved |
0.7988 | Intermediate Similarity | NPD6799 | Approved |
0.7977 | Intermediate Similarity | NPD6232 | Discontinued |
0.7976 | Intermediate Similarity | NPD7411 | Suspended |
0.7952 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.795 | Intermediate Similarity | NPD7266 | Discontinued |
0.7939 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7939 | Intermediate Similarity | NPD5401 | Approved |
0.7937 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7919 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7912 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7898 | Intermediate Similarity | NPD3751 | Discontinued |
0.7874 | Intermediate Similarity | NPD3787 | Discontinued |
0.7803 | Intermediate Similarity | NPD6234 | Discontinued |
0.7799 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7799 | Intermediate Similarity | NPD1613 | Approved |
0.7784 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7772 | Intermediate Similarity | NPD8151 | Discontinued |
0.776 | Intermediate Similarity | NPD7584 | Approved |
0.7747 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7727 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7722 | Intermediate Similarity | NPD7240 | Approved |
0.7719 | Intermediate Similarity | NPD37 | Approved |
0.7706 | Intermediate Similarity | NPD6599 | Discontinued |
0.7697 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7688 | Intermediate Similarity | NPD1240 | Approved |
0.7688 | Intermediate Similarity | NPD4965 | Approved |
0.7688 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7688 | Intermediate Similarity | NPD4966 | Approved |
0.7683 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7665 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD1933 | Approved |
0.7632 | Intermediate Similarity | NPD6782 | Approved |
0.7632 | Intermediate Similarity | NPD6778 | Approved |
0.7632 | Intermediate Similarity | NPD6777 | Approved |
0.7632 | Intermediate Similarity | NPD6776 | Approved |
0.7632 | Intermediate Similarity | NPD6781 | Approved |
0.7632 | Intermediate Similarity | NPD6779 | Approved |
0.7632 | Intermediate Similarity | NPD6780 | Approved |
0.761 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7604 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7604 | Intermediate Similarity | NPD7698 | Approved |
0.7604 | Intermediate Similarity | NPD7697 | Approved |
0.7604 | Intermediate Similarity | NPD7435 | Discontinued |
0.7602 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7602 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.76 | Intermediate Similarity | NPD919 | Approved |
0.7593 | Intermediate Similarity | NPD1607 | Approved |
0.759 | Intermediate Similarity | NPD3750 | Approved |
0.7586 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7578 | Intermediate Similarity | NPD943 | Approved |
0.7562 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7547 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7538 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7531 | Intermediate Similarity | NPD230 | Phase 1 |
0.7528 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7514 | Intermediate Similarity | NPD1247 | Approved |
0.7485 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7484 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7474 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7474 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7461 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7455 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7443 | Intermediate Similarity | NPD3749 | Approved |
0.744 | Intermediate Similarity | NPD6190 | Approved |
0.7435 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7435 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7423 | Intermediate Similarity | NPD447 | Suspended |
0.7396 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7382 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7374 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7374 | Intermediate Similarity | NPD7874 | Approved |
0.7368 | Intermediate Similarity | NPD6535 | Approved |
0.7368 | Intermediate Similarity | NPD6534 | Approved |
0.736 | Intermediate Similarity | NPD7585 | Approved |
0.7358 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7349 | Intermediate Similarity | NPD2935 | Discontinued |
0.7341 | Intermediate Similarity | NPD7458 | Discontinued |
0.7337 | Intermediate Similarity | NPD7801 | Approved |
0.7333 | Intermediate Similarity | NPD7680 | Approved |
0.7321 | Intermediate Similarity | NPD6674 | Discontinued |
0.7321 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.731 | Intermediate Similarity | NPD2533 | Approved |
0.731 | Intermediate Similarity | NPD2534 | Approved |
0.731 | Intermediate Similarity | NPD2532 | Approved |
0.731 | Intermediate Similarity | NPD7583 | Approved |
0.7296 | Intermediate Similarity | NPD8319 | Approved |
0.7296 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7289 | Intermediate Similarity | NPD3748 | Approved |
0.7246 | Intermediate Similarity | NPD6099 | Approved |
0.7246 | Intermediate Similarity | NPD6100 | Approved |
0.7234 | Intermediate Similarity | NPD8150 | Discontinued |
0.7225 | Intermediate Similarity | NPD920 | Approved |
0.7222 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7219 | Intermediate Similarity | NPD2800 | Approved |
0.7216 | Intermediate Similarity | NPD6844 | Discontinued |
0.7215 | Intermediate Similarity | NPD1091 | Approved |
0.7209 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7204 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7189 | Intermediate Similarity | NPD5953 | Discontinued |
0.7188 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7188 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7186 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7186 | Intermediate Similarity | NPD7033 | Discontinued |
0.7174 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7169 | Intermediate Similarity | NPD6651 | Approved |
0.716 | Intermediate Similarity | NPD9494 | Approved |
0.7151 | Intermediate Similarity | NPD7390 | Discontinued |
0.7143 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7143 | Intermediate Similarity | NPD3226 | Approved |
0.7135 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7135 | Intermediate Similarity | NPD5353 | Approved |
0.7135 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7125 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7118 | Intermediate Similarity | NPD1243 | Approved |
0.7117 | Intermediate Similarity | NPD4908 | Phase 1 |
0.711 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7104 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD2798 | Approved |
0.7093 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7076 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD1203 | Approved |
0.7033 | Intermediate Similarity | NPD8127 | Discontinued |
0.7033 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.703 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.703 | Intermediate Similarity | NPD2313 | Discontinued |
0.7019 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7016 | Intermediate Similarity | NPD6843 | Phase 3 |
0.7016 | Intermediate Similarity | NPD6841 | Approved |
0.7016 | Intermediate Similarity | NPD6842 | Approved |
0.7006 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD2346 | Discontinued |
0.7 | Intermediate Similarity | NPD2344 | Approved |
0.6982 | Remote Similarity | NPD2799 | Discontinued |
0.6976 | Remote Similarity | NPD7930 | Approved |
0.6966 | Remote Similarity | NPD6386 | Approved |
0.6966 | Remote Similarity | NPD6385 | Approved |
0.6966 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6962 | Remote Similarity | NPD1548 | Phase 1 |
0.6957 | Remote Similarity | NPD5242 | Approved |
0.6949 | Remote Similarity | NPD5808 | Clinical (unspecified phase) |
0.6947 | Remote Similarity | NPD7090 | Clinical (unspecified phase) |
0.6935 | Remote Similarity | NPD5005 | Approved |
0.6935 | Remote Similarity | NPD5006 | Approved |
0.6931 | Remote Similarity | NPD7549 | Discontinued |
0.6928 | Remote Similarity | NPD6798 | Discontinued |
0.6928 | Remote Similarity | NPD3268 | Approved |
0.6923 | Remote Similarity | NPD7097 | Phase 1 |
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.