Molecular Weight:   | 480.31 |
Volume:   | 497.581 |
LogP:   | 1.367 |
LogD:   | 0.122 |
LogS:   | -3.169 |
# Rotatable Bonds:   | 5 |
TPSA:   | 138.45 |
# H-Bond Aceptor:   | 7 |
# H-Bond Donor:   | 6 |
# Rings:   | 4 |
# Heavy Atoms:   | 7 |
QED Drug-Likeness Score:   | 0.331 |
Synthetic Accessibility Score:   | 5.338 |
Fsp3:   | 0.889 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.971 |
MDCK Permeability:   | 7.020650627964642e-06 |
Pgp-inhibitor:   | 0.013 |
Pgp-substrate:   | 0.971 |
Human Intestinal Absorption (HIA):   | 0.102 |
20% Bioavailability (F20%):   | 0.642 |
30% Bioavailability (F30%):   | 0.053 |
Blood-Brain-Barrier Penetration (BBB):   | 0.367 |
Plasma Protein Binding (PPB):   | 53.396087646484375% |
Volume Distribution (VD):   | 0.769 |
Pgp-substrate:   | 29.262924194335938% |
CYP1A2-inhibitor:   | 0.002 |
CYP1A2-substrate:   | 0.254 |
CYP2C19-inhibitor:   | 0.005 |
CYP2C19-substrate:   | 0.669 |
CYP2C9-inhibitor:   | 0.009 |
CYP2C9-substrate:   | 0.121 |
CYP2D6-inhibitor:   | 0.001 |
CYP2D6-substrate:   | 0.04 |
CYP3A4-inhibitor:   | 0.122 |
CYP3A4-substrate:   | 0.335 |
Clearance (CL):   | 2.806 |
Half-life (T1/2):   | 0.561 |
hERG Blockers:   | 0.061 |
Human Hepatotoxicity (H-HT):   | 0.3 |
Drug-inuced Liver Injury (DILI):   | 0.039 |
AMES Toxicity:   | 0.132 |
Rat Oral Acute Toxicity:   | 0.603 |
Maximum Recommended Daily Dose:   | 0.95 |
Skin Sensitization:   | 0.484 |
Carcinogencity:   | 0.13 |
Eye Corrosion:   | 0.009 |
Eye Irritation:   | 0.084 |
Respiratory Toxicity:   | 0.963 |
Natural Product ID:   | NPC260268 |
Common Name*:   | 20-Hydroxyecdysone |
IUPAC Name:   | (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
Synonyms:   | 20-Hydroxyecdyson; 20-Hydroxyecdysone; Beta-Ecdysone |
Standard InCHIKey:   | NKDFYOWSKOHCCO-YPVLXUMRSA-N |
Standard InCHI:   | InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 |
SMILES:   | O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL224128 |
PubChem CID:   |
5459840 |
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 |
---|---|---|---|---|---|---|---|---|
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)80275-7] |
NPO29535 | Samadera indica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1039/C39770000295] |
NPO7574 | Garcinia pyrifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10978200] |
NPO29535 | Samadera indica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11429258] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11430011] |
NPO11017 | Silene fortunei | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12444678] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | root | n.a. |
PMID[16335823] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17225459] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | root | n.a. |
PMID[17340259] |
NPO20751 | Hypserpa nitida | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17723297] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18071251] |
NPO9248 | Cystodytes dellechiajei | Species | Polycitoridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1812214] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | faeces | n.a. |
PMID[18323202] |
NPO12525 | Eriosema chinense | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[19555123] |
NPO6964 | Cistanche tubulosa | Species | Orobanchaceae | Eukaryota | fresh stems | n.a. | n.a. |
PMID[20159656] |
NPO9248 | Cystodytes dellechiajei | Species | Polycitoridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20491501] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | root | n.a. |
PMID[22233034] |
NPO30517 | Paris polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22663190] |
NPO20775 | Populus tremuloides | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24248582] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | rhizomes | Liaoning province, China | 2011-SEP |
PMID[25927664] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | stem bark | Medicinal Plant Garden, College of Pharmacy, Ewha Womans University | 2013-DEC |
PMID[28787158] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28836430] |
NPO26763 | Rhododendron micranthum | Species | Ericaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[30452260] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33052051] |
NPO40263 | Parazoanthus sp. | Species | Parazoanthidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7769393] |
NPO15630 | Manduca sexta | Species | Sphingidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8748375] |
NPO7049 | Trichocolea tomentella | Species | Trichocoleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8792619] |
NPO29535 | Samadera indica | Species | Simaroubaceae | Eukaryota | n.a. | stem | n.a. |
PMID[8945767] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | root | n.a. |
PMID[9397205] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9599262] |
NPO11017 | Silene fortunei | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9917300] |
NPO26164 | Lablab purpureus | Species | Fabaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | Leaf Diffusate | n.a. | n.a. | Database[FooDB] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO26164 | Lablab purpureus | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO26164 | Lablab purpureus | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11017 | Silene fortunei | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8681 | Artemisia lactiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30517 | Paris polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20775 | Populus tremuloides | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26763 | Rhododendron micranthum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8133 | Woodwardia orientalis | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20352 | Gentiana straminea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31506 | Lychnis fulgens | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29970 | Blechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11785 | Citrus hassaku | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2551 | Plumbagella micrantha | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7538 | Cyanotis vaga | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20168 | Melilotus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12373 | Vinca minor | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6964 | Cistanche tubulosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7730 | Commiphora myrrha | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | Seeds | n.a. | Database[Phenol-Explorer] | |
NPO17283 | Rhizoma dryopteris crassirhizomae | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27487 | Silene banksia | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20168 | Melilotus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20352 | Gentiana straminea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23802 | Styrax formosanus | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8681 | Artemisia lactiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26763 | Rhododendron micranthum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11017 | Silene fortunei | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22014 | Dysphania botrys | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22303 | Rhizoma paridis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26899 | Cheilanthes argentea | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20775 | Populus tremuloides | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8133 | Woodwardia orientalis | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12373 | Vinca minor | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15354.1 | Vicia sativa subsp. nigra | Subspecies | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6964 | Cistanche tubulosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7538 | Cyanotis vaga | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2551 | Plumbagella micrantha | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7730 | Commiphora myrrha | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11785 | Citrus hassaku | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27472 | Daiswa polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30517 | Paris polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26763 | Rhododendron micranthum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30113 | Cistanche tubelosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8133 | Woodwardia orientalis | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13420 | Osmunda japonica | Species | Osmundaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6964 | Cistanche tubulosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6752 | Melandryum firmum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27472 | Daiswa polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20352 | Gentiana straminea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23189 | Achyranthes japonica | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22699 | Echinops setifer | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14123 | Achyranthes fauriei | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4163 | Echinopsis latifolius | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10861 | Dipsacus asper | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26164 | Lablab purpureus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11531 | Duguetia calycina | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26164 | Lablab purpureus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27472 | Daiswa polyphylla | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13426 | Lemmaphyllum microphyllum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29451 | Clostridium tertium | Species | Clostridiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22014 | Dysphania botrys | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11214 | Rivina humilis | Species | Petiveriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22686 | Gentiana macrophylla | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29172 | Ricasolia amplissima | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12030 | Streptomyces yokosukanensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28013 | Grifola gargal | Species | Schizophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28529 | Roldana lineolata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7049 | Trichocolea tomentella | Species | Trichocoleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11785 | Citrus hassaku | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22149 | Rhodella reticulata | Species | Rhodellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7733 | Aplidium haouarianum | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25734 | Tinospora sagittata | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29029 | Ophistreptus levis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7313 | Epirrhoe sperryi | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15630 | Manduca sexta | Species | Sphingidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO362 | Gentiana crassicaulis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12516 | Phalaris canariensis | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29128 | Pimpinella heyneana | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28951 | Manglietia phuthoensis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5727 | Hymenothrix wislizenii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22268 | Beilschmiedia oligandra | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8681 | Artemisia lactiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21929 | Artemisia halophila | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27944 | Cotoneaster splendens | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10861 | Dipsacus asper | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28696 | Rhaponticum uniflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9627 | Plantago maritima | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18062 | Tapinella atrotomentosa | Species | Tapinellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11017 | Silene fortunei | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12858 | Jacaranda chelonia | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11032 | Coutarea latifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2798 | Geranium thunbergii | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28866 | Haematomma ochrophaeum | Species | Haematommataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20168 | Melilotus albus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29205 | Vepris fitoravina | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1776 | Attalea excelsa | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21964 | Myoporum deserti | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4842 | Limonium vulgare | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29535 | Samadera indica | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5287 | Strychnos cathayensis | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6964 | Cistanche tubulosa | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9835 | Catalpa ovata | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29173 | Leucadendron adscendens | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7730 | Commiphora myrrha | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2551 | Plumbagella micrantha | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15077 | Achyranthes bidentata | Species | Amaranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28900 | Planobispora rosea | Species | Streptosporangiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28846 | Doris nobilis | Species | Dorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26763 | Rhododendron micranthum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8389 | Ophryosporus floribundus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12411 | Eriostemon spicatus | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27 | Gentiana dahurica | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28115 | Raphicerus melanotis | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11123 | Kalanchoe prolifera | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14025 | Senna nomame | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20775 | Populus tremuloides | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8139 | Clostridium paraputrificum | Species | Clostridiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3991 | Candida apicola | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20621 | Vicia variabilis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13087 | Pteridium aquilinum | Species | Dennstaedtiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7538 | Cyanotis vaga | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23195 | Florestina tripteris | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8133 | Woodwardia orientalis | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO716 | Greenwayodendron oliveri | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29489 | Garcinia opaca | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12373 | Vinca minor | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18494 | Carassea connexa | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28271 | Persoonia elliptica | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28886 | Acacia latifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23802 | Styrax formosanus | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23926 | Smirnowia turkestana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15354.1 | Vicia sativa subsp. nigra | Subspecies | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28163 | Phlomis linearis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10008 | Tinospora capillipes | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7574 | Garcinia pyrifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28972 | Comatula solaris | Species | Comatulidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29416 | Rhodophyllus nidorosus | Species | Entolomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12525 | Eriosema chinense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20352 | Gentiana straminea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27659 | Tanacetum parthenifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11692 | Ranunculus sieboldi | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13121 | Crepidiastrum sonchifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9572 | Myrtopsis sellingii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21630 | Streptomyces shiodaensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1557 | Rhizoplaca chrysoleuca | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8680 | Polypodium niponicum | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9248 | Cystodytes dellechiajei | Species | Polycitoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29532 | Vigna angularis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28482 | Blechnum regnellianum | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24755 | Abies nordmanniana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12971 | Payena lucida | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20751 | Hypserpa nitida | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27487 | Silene banksia | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12993 | Polypodium vulgare | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22874 | Bombyx mori | Species | Bombycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26899 | Cheilanthes argentea | Species | Pteridaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT3064 | Individual Protein | Ecdysone receptor | Drosophila melanogaster | IC50 | = | 45.71 | nM | PMID[497117] |
NPT4932 | Individual Protein | Ecdysone receptor | Lucilia cuprina | IC50 | = | 5500.0 | nM | PMID[497118] |
NPT1098 | Individual Protein | Eyes absent homolog 2 | Homo sapiens | Potency | n.a. | 17782.8 | nM | PMID[497119] |
NPT1098 | Individual Protein | Eyes absent homolog 2 | Homo sapiens | Potency | n.a. | 733271.3 | nM | PMID[497119] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 1412.5 | nM | PMID[497119] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 3.26 | % | PMID[497122] |
NPT439 | Individual Protein | Butyrylcholinesterase | Homo sapiens | Inhibition | = | 71.2 | % | PMID[497125] |
NPT439 | Individual Protein | Butyrylcholinesterase | Homo sapiens | IC50 | = | 506.0 | ug.mL-1 | PMID[497125] |
NPT4939 | Organism | Acyrthosiphon pisum | Acyrthosiphon pisum | LC50 | = | 1.07 | ppm | PMID[497115] |
NPT2 | Others | Unspecified | IC50 | = | 24000.0 | nM | PMID[497118] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 11689.1 | nM | PMID[497119] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[497119] |
NPT668 | Individual Protein | P-glycoprotein 1 | Homo sapiens | Ratio | = | 1.76 | n.a. | PMID[497121] |
NPT668 | Individual Protein | P-glycoprotein 1 | Homo sapiens | FICI | = | 2.0 | n.a. | PMID[497121] |
NPT668 | Individual Protein | P-glycoprotein 1 | Homo sapiens | FICI | = | 2.02 | n.a. | PMID[497121] |
NPT668 | Individual Protein | P-glycoprotein 1 | Homo sapiens | FICI | = | 2.04 | n.a. | PMID[497121] |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | -3.01 | % | PMID[497122] |
NPT5226 | Protein Complex | Ecdysone receptor | Spodoptera frugiperda | IC50 | = | 165.96 | nM | PMID[497123] |
NPT3079 | Protein Complex | Ecdysone receptor | Nezara viridula | IC50 | = | 1047.13 | nM | PMID[497123] |
NPT5227 | Protein Complex | Ecdysone receptor | Leptinotarsa decemlineata | IC50 | = | 436.52 | nM | PMID[497123] |
NPT5228 | Protein Complex | Ecdysone receptor | Drosophila melanogaster | IC50 | = | 45.71 | nM | PMID[497123] |
NPT3079 | Protein Complex | Ecdysone receptor | Nezara viridula | Ki | = | 3000.0 | nM | PMID[497123] |
NPT3079 | Protein Complex | Ecdysone receptor | Nezara viridula | IC50 | = | 4500.0 | nM | PMID[497123] |
NPT3079 | Protein Complex | Ecdysone receptor | Nezara viridula | Ki | = | 2500.0 | nM | PMID[497123] |
NPT3079 | Protein Complex | Ecdysone receptor | Nezara viridula | IC50 | = | 3000.0 | nM | PMID[497123] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 114.99 | % | PMID[497124] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 127.12 | % | PMID[497124] |
NPT35 | Others | n.a. | IC50 | = | 262.45 | ug.mL-1 | PMID[497125] | |
NPT35 | Others | n.a. | IC50 | = | 98.74 | ug.mL-1 | PMID[497125] | |
NPT35 | Others | n.a. | IC50 | = | 155.82 | ug.mL-1 | PMID[497125] | |
NPT35 | Others | n.a. | Activity | = | 112.35 | micromol/min | PMID[497125] | |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | = | 62.0 | ug.mL-1 | PMID[497125] |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | = | 125.0 | ug.mL-1 | PMID[497125] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 125.0 | ug.mL-1 | PMID[497125] |
NPT175 | Organism | Enterococcus faecalis | Enterococcus faecalis | MIC | = | 125.0 | ug.mL-1 | PMID[497125] |
NPT35 | Others | n.a. | T1/2 | = | 1.39 | hr | PMID[497126] | |
NPT35 | Others | n.a. | Drug metabolism | = | 0.84 | % | PMID[497126] | |
NPT35 | Others | n.a. | Drug metabolism | = | 24.5 | % | PMID[497126] | |
NPT35 | Others | n.a. | Drug metabolism | = | 40.0 | % | PMID[497126] | |
NPT2 | Others | Unspecified | Ratio CC50/EC50 | > | 13.1 | n.a. | PMID[497127] | |
NPT27 | Others | Unspecified | CC50 | > | 700000.0 | nM | PMID[497127] | |
NPT194 | Organism | Dengue virus 2 | Dengue virus 2 | EC50 | = | 53550.0 | nM | PMID[497127] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[497128] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[497128] |
☑ 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 NPC260268 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 | NPC49958 |
1.0 | High Similarity | NPC48733 |
1.0 | High Similarity | NPC296945 |
1.0 | High Similarity | NPC50692 |
1.0 | High Similarity | NPC319077 |
1.0 | High Similarity | NPC97202 |
1.0 | High Similarity | NPC202167 |
1.0 | High Similarity | NPC171137 |
1.0 | High Similarity | NPC302607 |
1.0 | High Similarity | NPC85829 |
1.0 | High Similarity | NPC152695 |
1.0 | High Similarity | NPC150531 |
1.0 | High Similarity | NPC214264 |
1.0 | High Similarity | NPC476027 |
0.9898 | High Similarity | NPC475060 |
0.9898 | High Similarity | NPC83744 |
0.9898 | High Similarity | NPC220229 |
0.9897 | High Similarity | NPC204833 |
0.9897 | High Similarity | NPC209502 |
0.9798 | High Similarity | NPC329417 |
0.9798 | High Similarity | NPC217201 |
0.9796 | High Similarity | NPC149047 |
0.97 | High Similarity | NPC11710 |
0.9697 | High Similarity | NPC477916 |
0.9691 | High Similarity | NPC477915 |
0.9485 | High Similarity | NPC154072 |
0.9417 | High Similarity | NPC207251 |
0.9412 | High Similarity | NPC76084 |
0.9327 | High Similarity | NPC73300 |
0.9327 | High Similarity | NPC108721 |
0.9327 | High Similarity | NPC962 |
0.9327 | High Similarity | NPC250109 |
0.9327 | High Similarity | NPC317210 |
0.9238 | High Similarity | NPC326542 |
0.9216 | High Similarity | NPC65941 |
0.9151 | High Similarity | NPC49492 |
0.9151 | High Similarity | NPC266728 |
0.9126 | High Similarity | NPC214644 |
0.91 | High Similarity | NPC473424 |
0.9072 | High Similarity | NPC271195 |
0.902 | High Similarity | NPC323834 |
0.901 | High Similarity | NPC191892 |
0.8969 | High Similarity | NPC111015 |
0.8899 | High Similarity | NPC475041 |
0.8835 | High Similarity | NPC166607 |
0.8835 | High Similarity | NPC257353 |
0.8818 | High Similarity | NPC109973 |
0.8788 | High Similarity | NPC249954 |
0.8776 | High Similarity | NPC196227 |
0.875 | High Similarity | NPC165873 |
0.8738 | High Similarity | NPC160843 |
0.87 | High Similarity | NPC190554 |
0.87 | High Similarity | NPC18509 |
0.8687 | High Similarity | NPC259286 |
0.8687 | High Similarity | NPC200702 |
0.8673 | High Similarity | NPC69454 |
0.8661 | High Similarity | NPC222688 |
0.8661 | High Similarity | NPC28532 |
0.8661 | High Similarity | NPC269642 |
0.8641 | High Similarity | NPC117185 |
0.8641 | High Similarity | NPC311612 |
0.8641 | High Similarity | NPC247957 |
0.8641 | High Similarity | NPC55872 |
0.8641 | High Similarity | NPC249187 |
0.8614 | High Similarity | NPC103051 |
0.86 | High Similarity | NPC49371 |
0.86 | High Similarity | NPC471463 |
0.8586 | High Similarity | NPC472977 |
0.8586 | High Similarity | NPC8993 |
0.8586 | High Similarity | NPC472976 |
0.8571 | High Similarity | NPC63748 |
0.8571 | High Similarity | NPC116726 |
0.8571 | High Similarity | NPC233116 |
0.8571 | High Similarity | NPC473998 |
0.8571 | High Similarity | NPC185 |
0.8571 | High Similarity | NPC475806 |
0.8558 | High Similarity | NPC75531 |
0.8558 | High Similarity | NPC149124 |
0.8558 | High Similarity | NPC28656 |
0.8558 | High Similarity | NPC72255 |
0.8557 | High Similarity | NPC309603 |
0.8557 | High Similarity | NPC477943 |
0.8557 | High Similarity | NPC473999 |
0.8545 | High Similarity | NPC471854 |
0.8544 | High Similarity | NPC87351 |
0.8544 | High Similarity | NPC204450 |
0.8544 | High Similarity | NPC195290 |
0.8529 | High Similarity | NPC144956 |
0.8529 | High Similarity | NPC316964 |
0.8529 | High Similarity | NPC110149 |
0.8529 | High Similarity | NPC218383 |
0.8529 | High Similarity | NPC15390 |
0.8505 | High Similarity | NPC235077 |
0.85 | High Similarity | NPC473170 |
0.85 | High Similarity | NPC472932 |
0.85 | High Similarity | NPC472485 |
0.8485 | Intermediate Similarity | NPC472496 |
0.8485 | Intermediate Similarity | NPC472930 |
0.8485 | Intermediate Similarity | NPC109305 |
0.8469 | Intermediate Similarity | NPC48010 |
0.8469 | Intermediate Similarity | NPC136801 |
0.8469 | Intermediate Similarity | NPC100313 |
0.8462 | Intermediate Similarity | NPC236390 |
0.8455 | Intermediate Similarity | NPC196931 |
0.8454 | Intermediate Similarity | NPC328539 |
0.8416 | Intermediate Similarity | NPC117133 |
0.84 | Intermediate Similarity | NPC196485 |
0.84 | Intermediate Similarity | NPC245972 |
0.8396 | Intermediate Similarity | NPC43285 |
0.8396 | Intermediate Similarity | NPC58370 |
0.8396 | Intermediate Similarity | NPC144459 |
0.8384 | Intermediate Similarity | NPC472978 |
0.8384 | Intermediate Similarity | NPC155304 |
0.8384 | Intermediate Similarity | NPC168027 |
0.8384 | Intermediate Similarity | NPC185936 |
0.8381 | Intermediate Similarity | NPC477812 |
0.8367 | Intermediate Similarity | NPC472973 |
0.8367 | Intermediate Similarity | NPC2983 |
0.8367 | Intermediate Similarity | NPC186688 |
0.8367 | Intermediate Similarity | NPC86319 |
0.8367 | Intermediate Similarity | NPC32830 |
0.8367 | Intermediate Similarity | NPC275740 |
0.8365 | Intermediate Similarity | NPC22388 |
0.8365 | Intermediate Similarity | NPC234892 |
0.8365 | Intermediate Similarity | NPC136289 |
0.8365 | Intermediate Similarity | NPC293753 |
0.835 | Intermediate Similarity | NPC474720 |
0.835 | Intermediate Similarity | NPC476274 |
0.835 | Intermediate Similarity | NPC83709 |
0.8349 | Intermediate Similarity | NPC280782 |
0.8333 | Intermediate Similarity | NPC320306 |
0.8333 | Intermediate Similarity | NPC107243 |
0.8333 | Intermediate Similarity | NPC474938 |
0.8333 | Intermediate Similarity | NPC474785 |
0.8317 | Intermediate Similarity | NPC53565 |
0.8317 | Intermediate Similarity | NPC297199 |
0.8317 | Intermediate Similarity | NPC472824 |
0.8304 | Intermediate Similarity | NPC257457 |
0.8304 | Intermediate Similarity | NPC311554 |
0.8302 | Intermediate Similarity | NPC60681 |
0.83 | Intermediate Similarity | NPC470376 |
0.83 | Intermediate Similarity | NPC470375 |
0.83 | Intermediate Similarity | NPC475255 |
0.83 | Intermediate Similarity | NPC474736 |
0.8286 | Intermediate Similarity | NPC26478 |
0.8286 | Intermediate Similarity | NPC111323 |
0.8286 | Intermediate Similarity | NPC140723 |
0.8283 | Intermediate Similarity | NPC134321 |
0.8283 | Intermediate Similarity | NPC320026 |
0.8269 | Intermediate Similarity | NPC472924 |
0.8269 | Intermediate Similarity | NPC476223 |
0.8269 | Intermediate Similarity | NPC302537 |
0.8269 | Intermediate Similarity | NPC163372 |
0.8269 | Intermediate Similarity | NPC476240 |
0.8269 | Intermediate Similarity | NPC224720 |
0.8269 | Intermediate Similarity | NPC471401 |
0.8269 | Intermediate Similarity | NPC81530 |
0.8265 | Intermediate Similarity | NPC143767 |
0.8265 | Intermediate Similarity | NPC474668 |
0.8265 | Intermediate Similarity | NPC133588 |
0.8265 | Intermediate Similarity | NPC193360 |
0.8265 | Intermediate Similarity | NPC470417 |
0.8265 | Intermediate Similarity | NPC131470 |
0.8261 | Intermediate Similarity | NPC473979 |
0.8252 | Intermediate Similarity | NPC197386 |
0.8252 | Intermediate Similarity | NPC48647 |
0.8252 | Intermediate Similarity | NPC186810 |
0.8252 | Intermediate Similarity | NPC10364 |
0.8252 | Intermediate Similarity | NPC114274 |
0.8252 | Intermediate Similarity | NPC477854 |
0.8247 | Intermediate Similarity | NPC472985 |
0.8247 | Intermediate Similarity | NPC469994 |
0.8247 | Intermediate Similarity | NPC472986 |
0.8241 | Intermediate Similarity | NPC470257 |
0.8235 | Intermediate Similarity | NPC173272 |
0.8235 | Intermediate Similarity | NPC192428 |
0.8235 | Intermediate Similarity | NPC477853 |
0.823 | Intermediate Similarity | NPC61520 |
0.8224 | Intermediate Similarity | NPC472925 |
0.8224 | Intermediate Similarity | NPC230541 |
0.8218 | Intermediate Similarity | NPC292793 |
0.8218 | Intermediate Similarity | NPC299100 |
0.8218 | Intermediate Similarity | NPC103527 |
0.8218 | Intermediate Similarity | NPC470957 |
0.8218 | Intermediate Similarity | NPC280804 |
0.8218 | Intermediate Similarity | NPC470958 |
0.8214 | Intermediate Similarity | NPC218970 |
0.8208 | Intermediate Similarity | NPC471293 |
0.8205 | Intermediate Similarity | NPC470882 |
0.82 | Intermediate Similarity | NPC189520 |
0.819 | Intermediate Similarity | NPC119601 |
0.819 | Intermediate Similarity | NPC308726 |
0.819 | Intermediate Similarity | NPC185530 |
0.8182 | Intermediate Similarity | NPC77263 |
0.8182 | Intermediate Similarity | NPC472971 |
0.8182 | Intermediate Similarity | NPC472002 |
0.8182 | Intermediate Similarity | NPC71348 |
0.8182 | Intermediate Similarity | NPC472970 |
0.8182 | Intermediate Similarity | NPC250592 |
0.8182 | Intermediate Similarity | NPC1015 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC260268 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 |
---|---|---|---|
0.8725 | High Similarity | NPD5211 | Phase 2 |
0.87 | High Similarity | NPD4755 | Approved |
0.8558 | High Similarity | NPD5141 | Approved |
0.8557 | High Similarity | NPD5328 | Approved |
0.8529 | High Similarity | NPD5285 | Approved |
0.8529 | High Similarity | NPD4700 | Approved |
0.8529 | High Similarity | NPD4696 | Approved |
0.8529 | High Similarity | NPD5286 | Approved |
0.8505 | High Similarity | NPD4634 | Approved |
0.8485 | Intermediate Similarity | NPD4202 | Approved |
0.8447 | Intermediate Similarity | NPD5223 | Approved |
0.8384 | Intermediate Similarity | NPD6079 | Approved |
0.8365 | Intermediate Similarity | NPD5224 | Approved |
0.8365 | Intermediate Similarity | NPD5225 | Approved |
0.8365 | Intermediate Similarity | NPD5226 | Approved |
0.8365 | Intermediate Similarity | NPD4633 | Approved |
0.8302 | Intermediate Similarity | NPD6675 | Approved |
0.8302 | Intermediate Similarity | NPD7128 | Approved |
0.8302 | Intermediate Similarity | NPD5739 | Approved |
0.8302 | Intermediate Similarity | NPD6402 | Approved |
0.8286 | Intermediate Similarity | NPD4754 | Approved |
0.8286 | Intermediate Similarity | NPD5174 | Approved |
0.8286 | Intermediate Similarity | NPD5175 | Approved |
0.8273 | Intermediate Similarity | NPD4632 | Approved |
0.8247 | Intermediate Similarity | NPD3618 | Phase 1 |
0.8241 | Intermediate Similarity | NPD6373 | Approved |
0.8241 | Intermediate Similarity | NPD6372 | Approved |
0.8235 | Intermediate Similarity | NPD4697 | Phase 3 |
0.8148 | Intermediate Similarity | NPD7320 | Approved |
0.8148 | Intermediate Similarity | NPD6899 | Approved |
0.8148 | Intermediate Similarity | NPD6881 | Approved |
0.8131 | Intermediate Similarity | NPD4768 | Approved |
0.8131 | Intermediate Similarity | NPD4767 | Approved |
0.8091 | Intermediate Similarity | NPD6650 | Approved |
0.8091 | Intermediate Similarity | NPD6649 | Approved |
0.8058 | Intermediate Similarity | NPD5220 | Clinical (unspecified phase) |
0.8058 | Intermediate Similarity | NPD5221 | Approved |
0.8058 | Intermediate Similarity | NPD5222 | Approved |
0.8056 | Intermediate Similarity | NPD5697 | Approved |
0.8056 | Intermediate Similarity | NPD5701 | Approved |
0.8041 | Intermediate Similarity | NPD3666 | Approved |
0.8041 | Intermediate Similarity | NPD3665 | Phase 1 |
0.8041 | Intermediate Similarity | NPD3133 | Approved |
0.8018 | Intermediate Similarity | NPD8297 | Approved |
0.8 | Intermediate Similarity | NPD7102 | Approved |
0.8 | Intermediate Similarity | NPD7290 | Approved |
0.8 | Intermediate Similarity | NPD4753 | Phase 2 |
0.8 | Intermediate Similarity | NPD6883 | Approved |
0.7982 | Intermediate Similarity | NPD4729 | Approved |
0.7982 | Intermediate Similarity | NPD4730 | Approved |
0.7982 | Intermediate Similarity | NPD6011 | Approved |
0.7982 | Intermediate Similarity | NPD5128 | Approved |
0.7981 | Intermediate Similarity | NPD5173 | Approved |
0.7963 | Intermediate Similarity | NPD6008 | Approved |
0.7928 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7928 | Intermediate Similarity | NPD6617 | Approved |
0.7928 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7928 | Intermediate Similarity | NPD6869 | Approved |
0.7928 | Intermediate Similarity | NPD6847 | Approved |
0.7909 | Intermediate Similarity | NPD6014 | Approved |
0.7909 | Intermediate Similarity | NPD6012 | Approved |
0.7909 | Intermediate Similarity | NPD6013 | Approved |
0.7895 | Intermediate Similarity | NPD6009 | Approved |
0.7857 | Intermediate Similarity | NPD4786 | Approved |
0.7857 | Intermediate Similarity | NPD6882 | Approved |
0.7845 | Intermediate Similarity | NPD6319 | Approved |
0.7845 | Intermediate Similarity | NPD6054 | Approved |
0.7845 | Intermediate Similarity | NPD6059 | Approved |
0.7838 | Intermediate Similarity | NPD5249 | Phase 3 |
0.7838 | Intermediate Similarity | NPD5250 | Approved |
0.7838 | Intermediate Similarity | NPD5251 | Approved |
0.7838 | Intermediate Similarity | NPD5169 | Approved |
0.7838 | Intermediate Similarity | NPD5247 | Approved |
0.7838 | Intermediate Similarity | NPD5248 | Approved |
0.7838 | Intermediate Similarity | NPD5134 | Clinical (unspecified phase) |
0.7838 | Intermediate Similarity | NPD5135 | Approved |
0.7835 | Intermediate Similarity | NPD4221 | Approved |
0.7835 | Intermediate Similarity | NPD4223 | Phase 3 |
0.783 | Intermediate Similarity | NPD7639 | Approved |
0.783 | Intermediate Similarity | NPD7640 | Approved |
0.7788 | Intermediate Similarity | NPD4629 | Approved |
0.7788 | Intermediate Similarity | NPD5210 | Approved |
0.7778 | Intermediate Similarity | NPD5329 | Approved |
0.7768 | Intermediate Similarity | NPD5127 | Approved |
0.7768 | Intermediate Similarity | NPD5216 | Approved |
0.7768 | Intermediate Similarity | NPD5215 | Approved |
0.7768 | Intermediate Similarity | NPD5217 | Approved |
0.7739 | Intermediate Similarity | NPD7115 | Discovery |
0.7736 | Intermediate Similarity | NPD7638 | Approved |
0.7727 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7712 | Intermediate Similarity | NPD6370 | Approved |
0.77 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.7677 | Intermediate Similarity | NPD4197 | Approved |
0.7667 | Intermediate Similarity | NPD7507 | Approved |
0.7653 | Intermediate Similarity | NPD3667 | Approved |
0.7647 | Intermediate Similarity | NPD7604 | Phase 2 |
0.7642 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7642 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7627 | Intermediate Similarity | NPD6016 | Approved |
0.7627 | Intermediate Similarity | NPD5983 | Phase 2 |
0.7627 | Intermediate Similarity | NPD6015 | Approved |
0.7596 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7583 | Intermediate Similarity | NPD7492 | Approved |
0.7565 | Intermediate Similarity | NPD5167 | Approved |
0.7563 | Intermediate Similarity | NPD5988 | Approved |
0.7525 | Intermediate Similarity | NPD5205 | Approved |
0.7525 | Intermediate Similarity | NPD4689 | Approved |
0.7525 | Intermediate Similarity | NPD4688 | Approved |
0.7525 | Intermediate Similarity | NPD4690 | Approved |
0.7525 | Intermediate Similarity | NPD4693 | Phase 3 |
0.7525 | Intermediate Similarity | NPD4138 | Approved |
0.7521 | Intermediate Similarity | NPD6616 | Approved |
0.7521 | Intermediate Similarity | NPD6336 | Discontinued |
0.7521 | Intermediate Similarity | NPD6335 | Approved |
0.75 | Intermediate Similarity | NPD7515 | Phase 2 |
0.75 | Intermediate Similarity | NPD5281 | Approved |
0.75 | Intermediate Similarity | NPD6274 | Approved |
0.75 | Intermediate Similarity | NPD5284 | Approved |
0.748 | Intermediate Similarity | NPD7319 | Approved |
0.7459 | Intermediate Similarity | NPD7078 | Approved |
0.7459 | Intermediate Similarity | NPD8293 | Discontinued |
0.7458 | Intermediate Similarity | NPD7101 | Approved |
0.7458 | Intermediate Similarity | NPD7100 | Approved |
0.7453 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.7451 | Intermediate Similarity | NPD4751 | Clinical (unspecified phase) |
0.7449 | Intermediate Similarity | NPD7525 | Registered |
0.7436 | Intermediate Similarity | NPD6317 | Approved |
0.7407 | Intermediate Similarity | NPD5696 | Approved |
0.74 | Intermediate Similarity | NPD4788 | Approved |
0.7398 | Intermediate Similarity | NPD6033 | Approved |
0.7398 | Intermediate Similarity | NPD7736 | Approved |
0.7373 | Intermediate Similarity | NPD6314 | Approved |
0.7373 | Intermediate Similarity | NPD6313 | Approved |
0.7353 | Intermediate Similarity | NPD5690 | Phase 2 |
0.7353 | Intermediate Similarity | NPD6684 | Approved |
0.7353 | Intermediate Similarity | NPD5330 | Approved |
0.7353 | Intermediate Similarity | NPD7521 | Approved |
0.7353 | Intermediate Similarity | NPD7334 | Approved |
0.7353 | Intermediate Similarity | NPD5280 | Approved |
0.7353 | Intermediate Similarity | NPD5279 | Phase 3 |
0.7353 | Intermediate Similarity | NPD6409 | Approved |
0.7353 | Intermediate Similarity | NPD7146 | Approved |
0.7353 | Intermediate Similarity | NPD4694 | Approved |
0.7345 | Intermediate Similarity | NPD5168 | Approved |
0.7333 | Intermediate Similarity | NPD6909 | Approved |
0.7333 | Intermediate Similarity | NPD6291 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD6908 | Approved |
0.7315 | Intermediate Similarity | NPD7902 | Approved |
0.729 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7281 | Intermediate Similarity | NPD4061 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD6053 | Discontinued |
0.7212 | Intermediate Similarity | NPD6903 | Approved |
0.7212 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7207 | Intermediate Similarity | NPD7632 | Discontinued |
0.7196 | Intermediate Similarity | NPD7748 | Approved |
0.7184 | Intermediate Similarity | NPD4623 | Approved |
0.7184 | Intermediate Similarity | NPD4519 | Discontinued |
0.7172 | Intermediate Similarity | NPD4195 | Approved |
0.7167 | Intermediate Similarity | NPD4522 | Approved |
0.7167 | Intermediate Similarity | NPD7516 | Approved |
0.7157 | Intermediate Similarity | NPD3668 | Phase 3 |
0.7143 | Intermediate Similarity | NPD6673 | Approved |
0.7143 | Intermediate Similarity | NPD6080 | Approved |
0.7143 | Intermediate Similarity | NPD6904 | Approved |
0.7087 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD7328 | Approved |
0.7083 | Intermediate Similarity | NPD7327 | Approved |
0.7073 | Intermediate Similarity | NPD6067 | Discontinued |
0.7069 | Intermediate Similarity | NPD5955 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD6868 | Approved |
0.7048 | Intermediate Similarity | NPD6672 | Approved |
0.7048 | Intermediate Similarity | NPD5737 | Approved |
0.7043 | Intermediate Similarity | NPD5345 | Clinical (unspecified phase) |
0.7041 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD7900 | Approved |
0.7037 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD6001 | Approved |
0.7009 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7009 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7009 | Intermediate Similarity | NPD5693 | Phase 1 |
0.6967 | Remote Similarity | NPD8377 | Approved |
0.6967 | Remote Similarity | NPD8294 | Approved |
0.6952 | Remote Similarity | NPD7524 | Approved |
0.6939 | Remote Similarity | NPD7339 | Approved |
0.6939 | Remote Similarity | NPD3703 | Phase 2 |
0.6939 | Remote Similarity | NPD6942 | Approved |
0.6937 | Remote Similarity | NPD4225 | Approved |
0.6935 | Remote Similarity | NPD8328 | Phase 3 |
0.6916 | Remote Similarity | NPD4096 | Approved |
0.6911 | Remote Similarity | NPD8335 | Approved |
0.6911 | Remote Similarity | NPD8380 | Approved |
0.6911 | Remote Similarity | NPD7503 | Approved |
0.6911 | Remote Similarity | NPD8033 | Approved |
0.6911 | Remote Similarity | NPD8379 | Approved |
0.6911 | Remote Similarity | NPD8296 | Approved |
0.6911 | Remote Similarity | NPD8378 | Approved |
0.6903 | Remote Similarity | NPD5091 | Approved |
0.69 | Remote Similarity | NPD3617 | Approved |
0.6897 | Remote Similarity | NPD6686 | Approved |
0.6887 | Remote Similarity | NPD5208 | 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.