Molecular Weight:   | 330.07 |
Volume:   | 317.359 |
LogP:   | 2.762 |
LogD:   | 2.41 |
LogS:   | -3.654 |
# Rotatable Bonds:   | 3 |
TPSA:   | 109.36 |
# H-Bond Aceptor:   | 7 |
# H-Bond Donor:   | 3 |
# Rings:   | 3 |
# Heavy Atoms:   | 7 |
QED Drug-Likeness Score:   | 0.677 |
Synthetic Accessibility Score:   | 2.468 |
Fsp3:   | 0.118 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.888 |
MDCK Permeability:   | 1.2619781045941636e-05 |
Pgp-inhibitor:   | 0.984 |
Pgp-substrate:   | 0.002 |
Human Intestinal Absorption (HIA):   | 0.024 |
20% Bioavailability (F20%):   | 0.003 |
30% Bioavailability (F30%):   | 0.007 |
Blood-Brain-Barrier Penetration (BBB):   | 0.006 |
Plasma Protein Binding (PPB):   | 94.6505355834961% |
Volume Distribution (VD):   | 0.641 |
Pgp-substrate:   | 11.423920631408691% |
CYP1A2-inhibitor:   | 0.932 |
CYP1A2-substrate:   | 0.918 |
CYP2C19-inhibitor:   | 0.347 |
CYP2C19-substrate:   | 0.063 |
CYP2C9-inhibitor:   | 0.779 |
CYP2C9-substrate:   | 0.885 |
CYP2D6-inhibitor:   | 0.611 |
CYP2D6-substrate:   | 0.307 |
CYP3A4-inhibitor:   | 0.536 |
CYP3A4-substrate:   | 0.15 |
Clearance (CL):   | 4.502 |
Half-life (T1/2):   | 0.876 |
hERG Blockers:   | 0.056 |
Human Hepatotoxicity (H-HT):   | 0.056 |
Drug-inuced Liver Injury (DILI):   | 0.976 |
AMES Toxicity:   | 0.572 |
Rat Oral Acute Toxicity:   | 0.26 |
Maximum Recommended Daily Dose:   | 0.042 |
Skin Sensitization:   | 0.555 |
Carcinogencity:   | 0.101 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.91 |
Respiratory Toxicity:   | 0.105 |
Natural Product ID:   | NPC266960 |
Common Name*:   | 3,6-Dimethoxy Kaempferol |
IUPAC Name:   | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | DDNPCXHBFYJXBJ-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 |
SMILES:   | COc1c(cc2c(c1O)c(=O)c(c(c1ccc(cc1)O)o2)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL351607 |
PubChem CID:   |
5352032 |
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 |
---|---|---|---|---|---|---|---|---|
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | DOI[10.1016/0031-9422(92)80056-K] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | at a depth of 14 m near the island of Ambon (Seram Seilale), Indonesia | 1997-AUG |
PMID[10514317] |
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10839220] |
NPO28966 | Trichoderma longibrachiatum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11429993] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12357398] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12483566] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14677933] |
NPO25324 | Phorbas amaranthus | Species | Hymedesmiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15104518] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15497948] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15921417] |
NPO28644 | Cladiella australis | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038547] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16209910] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16499339] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16872138] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16904330] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17125234] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17827664] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | Ginkgo biloba | n.a. | n.a. |
PMID[19246197] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19246197] |
NPO29119 | Nepenthes thorelii | Species | Nepenthaceae | Eukaryota | roots | n.a. | n.a. |
PMID[19299148] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[19327990] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19427327] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19719093] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20225834] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20814854] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[20942442] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | flower | n.a. |
PMID[20942442] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | stem | n.a. |
PMID[20942442] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | isolated from the leaves of Viguiera robusta | n.a. | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | mycelium | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21640594] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21854043] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22112725] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[22372931] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22512738] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22593034] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23072467] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | burrs | n.a. | n.a. |
PMID[2380717] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2380717] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[24798144] |
NPO24324 | Halobacterium salinarum | Species | Halobacteriaceae | Archaea | n.a. | n.a. | n.a. |
PMID[24823651] |
NPO32817 | gardenia oudiepe | Species | Rubiaceae | Eukaryota | flowering buds and leaf bases | Foret Plate, New Caledonia | n.a. |
PMID[25659770] |
NPO32456 | gardenia urvillei | Species | Rubiaceae | Eukaryota | flowering buds and leaf bases | Noumea, New Caledonia | n.a. |
PMID[25659770] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | Okinawan | n.a. |
PMID[26083682] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | Xichang of Sichuan Province, China | n.a. |
PMID[26125976] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26343828] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[26523463] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[27482860] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | root | n.a. |
PMID[27482860] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | stem | n.a. |
PMID[27482860] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27627130] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28371676] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29131616] |
NPO32817 | gardenia oudiepe | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29207340] |
NPO14742 | Uvaria cherrevensis | Species | Annonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[30608167] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33118348] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3655803] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[436014] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5066072] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7116505] |
NPO29119 | Nepenthes thorelii | Species | Nepenthaceae | Eukaryota | n.a. | root | n.a. |
PMID[9581522] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | papua new guinean | n.a. |
PMID[9784179] |
NPO28966 | Trichoderma longibrachiatum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[CiteXplore Id] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[CiteXplore Id] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10150 | Anemone raddeana | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29166 | Gymnema sylvestre | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20984 | Glycyrrhiza echinata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15424 | Aralia chinensis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13507 | Mangifera persiciformis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21581 | Polygala arillata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19940 | Delphinium brownii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17676 | Isodon coetsa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25423 | Gardenia thailandica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20984 | Glycyrrhiza echinata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1687 | Diuranthera inarticulata | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26001 | Carlina acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19940 | Delphinium brownii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29166 | Gymnema sylvestre | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13507 | Mangifera persiciformis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4388 | Gloeophyllum odoratum | Species | Gloeophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10150 | Anemone raddeana | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15424 | Aralia chinensis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21581 | Polygala arillata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21594 | Sporobolus cynosuroides | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26677 | Garcinia pseudoguttifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5733 | Panda oleosa | Species | Pandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26457 | Alpinia allughas | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29166 | Gymnema sylvestre | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13507 | Mangifera persiciformis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21581 | Polygala arillata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO10150 | Anemone raddeana | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10189 | Abutilon theophrasti | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21257 | Lycopodium contiguum | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15424 | Aralia chinensis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26312 | Cirsium tanakae | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10150 | Anemone raddeana | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13507 | Mangifera persiciformis | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13756 | Alpinia conchigera | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26457 | Alpinia allughas | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23684 | Narcissus obesus | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29166 | Gymnema sylvestre | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10241 | Afrocarpus falcatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26210 | Eupatorium birmanicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15547 | Jaborosa bergii | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26083 | Eumorphia sericea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25324 | Phorbas amaranthus | Species | Hymedesmiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20052 | Flemingia chappar | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14220 | Phoracantha semipunctata | Species | Cerambycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26945 | Crangon vulgaris | Species | Crangonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26848 | Ligularia lamarum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29023 | Audouinia tentaculata | Species | Bruniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25093 | Ericameria diffusa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4388 | Gloeophyllum odoratum | Species | Gloeophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22925 | Henriettea fascicularis | Species | Melastomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12776 | Rudbeckia grandiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24324 | Halobacterium salinarum | Species | Halobacteriaceae | Archaea | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17667 | Varthemia iphionoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18359 | Canella winterana | Species | Canellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26993 | Mundulea striata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24653 | Calonectria cylindrospora | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20984 | Glycyrrhiza echinata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26853 | Baccharis magellanica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1386 | Bothriocline eupatorioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19940 | Delphinium brownii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7843 | Actinoplanes utahensis | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26483 | Chrysosplenium echinus | Species | Saxifragaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22785 | Nicotiana debneyi | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28644 | Cladiella australis | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26115 | Asterogyne martiana | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10189 | Abutilon theophrasti | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25402 | Kuehneromyces mutabilis | Species | Strophariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29119 | Nepenthes thorelii | Species | Nepenthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8586 | Phyllanthus virgatus | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13243 | Achillea ligustica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21452 | Robinsonia gracilis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21594 | Sporobolus cynosuroides | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21581 | Polygala arillata | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28966 | Trichoderma longibrachiatum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6804 | Acilius sulcatus | Species | Dytiscidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24736 | Acacia pycnantha | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26645 | Beilschmiedia volckii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14742 | Uvaria cherrevensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21702 | Decachaeta thieleana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1687 | Diuranthera inarticulata | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26001 | Carlina acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17676 | Isodon coetsa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24013 | Chrysomela tremula | Species | Chrysomelidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28913 | Hedychium villosum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26677 | Garcinia pseudoguttifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25910 | Trichoderma polysporum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1643 | Senecio kaempferi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25423 | Gardenia thailandica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12645 | Millettia zechiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12477 | Dodonaea viscosa | Species | Sapindaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15099 | Machilus parviflora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26525 | Eriostemon thryptomenoides | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4861 | Nectandra rubra | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24834 | Cystoseira jabukae | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26975 | Aloe vulgaris | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18539 | Iboza riparia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24510 | Turricula parryi | Species | Namaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26786 | Berkheya zeyheri | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28730 | Ranunculus sardous | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20910 | Cystoclonium purpureum | Species | Cystocloniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25643 | Streptomyces chattanoogensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7879 | Plagiochila semidecurrens | Species | Plagiochilaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13381 | Pannaria fulvescens | Species | Pannariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26709 | Phyllanthus discoideus | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5733 | Panda oleosa | Species | Pandaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CyD50 | = | 25.0 | ug ml-1 | PMID[453889] |
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 95.0 | % | PMID[453890] |
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | IC50 | = | 30.0 | nM | PMID[453890] |
NPT839 | Cell Line | L6 | Rattus norvegicus | Activity | = | 73.5 | % | PMID[453893] |
NPT839 | Cell Line | L6 | Rattus norvegicus | Activity | = | 86.2 | % | PMID[453893] |
NPT319 | Cell Line | B16 | Mus musculus | IC50 | = | 74100.0 | nM | PMID[453893] |
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | IC50 | = | 50.0 | nM | PMID[453894] |
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Ratio IC50 | = | 5.0 | n.a. | PMID[453894] |
NPT1048 | Organism | Poliovirus | Human enterovirus C | Max non-toxic dose | = | 20.0 | ug ml-1 | PMID[453889] |
NPT1048 | Organism | Poliovirus | Human enterovirus C | Reduction factor | = | 100000.0 | n.a. | PMID[453889] |
NPT1048 | Organism | Poliovirus | Human enterovirus C | Minimal dose | = | 1.0 | ug ml-1 | PMID[453889] |
NPT1048 | Organism | Poliovirus | Human enterovirus C | ED99 | = | 0.5 | ug ml-1 | PMID[453889] |
NPT27 | Others | Unspecified | Therapeutic index 99 | = | 50.0 | n.a. | PMID[453889] | |
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | = | 105.3 | ug.mL-1 | PMID[453892] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | > | 100.0 | uM | PMID[453893] |
NPT634 | Organism | Leishmania amazonensis | Leishmania amazonensis | IC50 | = | 8070.0 | nM | PMID[453893] |
NPT1225 | Organism | Plasmodium falciparum (isolate FcB1 / Columbia) | Plasmodium falciparum FcB1/Columbia | GI | = | 0.0 | % | PMID[453893] |
NPT2229 | Organism | Trypanosoma brucei gambiense | Trypanosoma brucei gambiense | GI | = | 88.8 | % | PMID[453893] |
NPT2229 | Organism | Trypanosoma brucei gambiense | Trypanosoma brucei gambiense | GI | = | 40.7 | % | PMID[453893] |
☑ 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 NPC266960 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 | NPC245546 |
1.0 | High Similarity | NPC43243 |
0.9933 | High Similarity | NPC101830 |
0.9933 | High Similarity | NPC176665 |
0.9933 | High Similarity | NPC110070 |
0.9933 | High Similarity | NPC287979 |
0.9933 | High Similarity | NPC163524 |
0.9933 | High Similarity | NPC305663 |
0.9933 | High Similarity | NPC203891 |
0.9932 | High Similarity | NPC44079 |
0.9932 | High Similarity | NPC26227 |
0.9932 | High Similarity | NPC201451 |
0.9867 | High Similarity | NPC261004 |
0.9867 | High Similarity | NPC152166 |
0.9867 | High Similarity | NPC115798 |
0.9867 | High Similarity | NPC22472 |
0.9867 | High Similarity | NPC288669 |
0.9867 | High Similarity | NPC4481 |
0.9867 | High Similarity | NPC18772 |
0.9867 | High Similarity | NPC130894 |
0.9867 | High Similarity | NPC300943 |
0.9867 | High Similarity | NPC9609 |
0.9867 | High Similarity | NPC191459 |
0.9867 | High Similarity | NPC176300 |
0.9867 | High Similarity | NPC253634 |
0.9867 | High Similarity | NPC143828 |
0.9867 | High Similarity | NPC7846 |
0.9867 | High Similarity | NPC25495 |
0.9867 | High Similarity | NPC204854 |
0.9867 | High Similarity | NPC19687 |
0.9867 | High Similarity | NPC105242 |
0.9867 | High Similarity | NPC18607 |
0.9866 | High Similarity | NPC247017 |
0.9866 | High Similarity | NPC49824 |
0.9866 | High Similarity | NPC292107 |
0.9866 | High Similarity | NPC98661 |
0.98 | High Similarity | NPC78302 |
0.98 | High Similarity | NPC224137 |
0.98 | High Similarity | NPC472438 |
0.98 | High Similarity | NPC235215 |
0.98 | High Similarity | NPC7973 |
0.98 | High Similarity | NPC75215 |
0.98 | High Similarity | NPC29841 |
0.98 | High Similarity | NPC227192 |
0.98 | High Similarity | NPC189179 |
0.98 | High Similarity | NPC93376 |
0.9799 | High Similarity | NPC214138 |
0.9799 | High Similarity | NPC189960 |
0.9799 | High Similarity | NPC32557 |
0.9797 | High Similarity | NPC82325 |
0.9797 | High Similarity | NPC275836 |
0.9797 | High Similarity | NPC275722 |
0.9797 | High Similarity | NPC131624 |
0.9797 | High Similarity | NPC241498 |
0.9797 | High Similarity | NPC256283 |
0.9797 | High Similarity | NPC162313 |
0.9797 | High Similarity | NPC212678 |
0.9797 | High Similarity | NPC120163 |
0.9797 | High Similarity | NPC25270 |
0.9797 | High Similarity | NPC279989 |
0.9797 | High Similarity | NPC198826 |
0.9797 | High Similarity | NPC57030 |
0.9797 | High Similarity | NPC239128 |
0.9797 | High Similarity | NPC222830 |
0.9797 | High Similarity | NPC187498 |
0.9797 | High Similarity | NPC71334 |
0.9797 | High Similarity | NPC156222 |
0.9797 | High Similarity | NPC293183 |
0.9797 | High Similarity | NPC83508 |
0.9797 | High Similarity | NPC188203 |
0.9797 | High Similarity | NPC301323 |
0.9797 | High Similarity | NPC100887 |
0.9797 | High Similarity | NPC301123 |
0.9735 | High Similarity | NPC193842 |
0.9733 | High Similarity | NPC265511 |
0.9733 | High Similarity | NPC268161 |
0.9733 | High Similarity | NPC474520 |
0.9733 | High Similarity | NPC55619 |
0.9733 | High Similarity | NPC100916 |
0.9733 | High Similarity | NPC178854 |
0.9733 | High Similarity | NPC200388 |
0.9732 | High Similarity | NPC179126 |
0.9732 | High Similarity | NPC78326 |
0.9732 | High Similarity | NPC86485 |
0.9732 | High Similarity | NPC69394 |
0.9732 | High Similarity | NPC270620 |
0.9732 | High Similarity | NPC183878 |
0.9732 | High Similarity | NPC160951 |
0.9732 | High Similarity | NPC231018 |
0.9732 | High Similarity | NPC22519 |
0.9732 | High Similarity | NPC274327 |
0.9732 | High Similarity | NPC145379 |
0.9732 | High Similarity | NPC236223 |
0.9732 | High Similarity | NPC176775 |
0.9732 | High Similarity | NPC255350 |
0.9732 | High Similarity | NPC47781 |
0.973 | High Similarity | NPC252933 |
0.973 | High Similarity | NPC125062 |
0.973 | High Similarity | NPC200740 |
0.973 | High Similarity | NPC54394 |
0.973 | High Similarity | NPC225731 |
0.9671 | High Similarity | NPC246478 |
0.9667 | High Similarity | NPC92659 |
0.9667 | High Similarity | NPC256612 |
0.9667 | High Similarity | NPC196439 |
0.9667 | High Similarity | NPC227325 |
0.9667 | High Similarity | NPC167815 |
0.9667 | High Similarity | NPC50715 |
0.9667 | High Similarity | NPC20830 |
0.9667 | High Similarity | NPC183597 |
0.9667 | High Similarity | NPC4455 |
0.9667 | High Similarity | NPC128863 |
0.9667 | High Similarity | NPC163780 |
0.9667 | High Similarity | NPC201136 |
0.9667 | High Similarity | NPC146165 |
0.9667 | High Similarity | NPC2476 |
0.9667 | High Similarity | NPC138360 |
0.9667 | High Similarity | NPC280339 |
0.9667 | High Similarity | NPC213622 |
0.9664 | High Similarity | NPC123886 |
0.9664 | High Similarity | NPC27208 |
0.9664 | High Similarity | NPC55205 |
0.9664 | High Similarity | NPC142540 |
0.9662 | High Similarity | NPC184136 |
0.9662 | High Similarity | NPC286342 |
0.9662 | High Similarity | NPC188871 |
0.9662 | High Similarity | NPC306821 |
0.9662 | High Similarity | NPC149127 |
0.9605 | High Similarity | NPC195832 |
0.96 | High Similarity | NPC75279 |
0.96 | High Similarity | NPC246204 |
0.96 | High Similarity | NPC276409 |
0.96 | High Similarity | NPC162351 |
0.96 | High Similarity | NPC250822 |
0.96 | High Similarity | NPC58382 |
0.9597 | High Similarity | NPC28274 |
0.9597 | High Similarity | NPC50403 |
0.9597 | High Similarity | NPC226973 |
0.9597 | High Similarity | NPC133953 |
0.9597 | High Similarity | NPC208043 |
0.9597 | High Similarity | NPC260895 |
0.9597 | High Similarity | NPC236769 |
0.9595 | High Similarity | NPC137062 |
0.9595 | High Similarity | NPC159103 |
0.9595 | High Similarity | NPC296197 |
0.9595 | High Similarity | NPC87125 |
0.9595 | High Similarity | NPC287101 |
0.9595 | High Similarity | NPC195351 |
0.9595 | High Similarity | NPC17286 |
0.9595 | High Similarity | NPC270465 |
0.9595 | High Similarity | NPC259713 |
0.9595 | High Similarity | NPC223579 |
0.9595 | High Similarity | NPC216318 |
0.9595 | High Similarity | NPC183950 |
0.9595 | High Similarity | NPC52005 |
0.9542 | High Similarity | NPC263449 |
0.9539 | High Similarity | NPC470402 |
0.9536 | High Similarity | NPC2928 |
0.9536 | High Similarity | NPC208197 |
0.9533 | High Similarity | NPC134677 |
0.9533 | High Similarity | NPC180234 |
0.9533 | High Similarity | NPC39732 |
0.9533 | High Similarity | NPC120537 |
0.9533 | High Similarity | NPC199100 |
0.9533 | High Similarity | NPC60972 |
0.953 | High Similarity | NPC45873 |
0.953 | High Similarity | NPC50728 |
0.953 | High Similarity | NPC77858 |
0.953 | High Similarity | NPC166753 |
0.9527 | High Similarity | NPC120464 |
0.9484 | High Similarity | NPC470459 |
0.9481 | High Similarity | NPC308992 |
0.9477 | High Similarity | NPC152904 |
0.9474 | High Similarity | NPC235165 |
0.9474 | High Similarity | NPC472916 |
0.9474 | High Similarity | NPC255106 |
0.947 | High Similarity | NPC88645 |
0.947 | High Similarity | NPC292214 |
0.947 | High Similarity | NPC206238 |
0.947 | High Similarity | NPC167091 |
0.947 | High Similarity | NPC271779 |
0.9467 | High Similarity | NPC117579 |
0.9467 | High Similarity | NPC308451 |
0.9467 | High Similarity | NPC76376 |
0.9463 | High Similarity | NPC69752 |
0.9463 | High Similarity | NPC328119 |
0.9463 | High Similarity | NPC48479 |
0.9463 | High Similarity | NPC177298 |
0.9459 | High Similarity | NPC275772 |
0.9459 | High Similarity | NPC239312 |
0.9459 | High Similarity | NPC12200 |
0.9459 | High Similarity | NPC55557 |
0.9459 | High Similarity | NPC108406 |
0.9459 | High Similarity | NPC30647 |
0.9459 | High Similarity | NPC130230 |
0.9459 | High Similarity | NPC61871 |
0.9427 | High Similarity | NPC76482 |
0.9423 | High Similarity | NPC470457 |
0.9416 | High Similarity | NPC476980 |
0.9412 | High Similarity | NPC471479 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC266960 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 |
---|---|---|---|
0.9732 | High Similarity | NPD2801 | Approved |
0.9392 | High Similarity | NPD1512 | Approved |
0.9346 | High Similarity | NPD3882 | Suspended |
0.9276 | High Similarity | NPD1934 | Approved |
0.9257 | High Similarity | NPD1511 | Approved |
0.9156 | High Similarity | NPD3817 | Phase 2 |
0.9018 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8968 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8938 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8938 | High Similarity | NPD6166 | Phase 2 |
0.8938 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8816 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.878 | High Similarity | NPD6797 | Phase 2 |
0.8727 | High Similarity | NPD7251 | Discontinued |
0.8712 | High Similarity | NPD3818 | Discontinued |
0.8675 | High Similarity | NPD7808 | Phase 3 |
0.8659 | High Similarity | NPD7054 | Approved |
0.8606 | High Similarity | NPD7472 | Approved |
0.8553 | High Similarity | NPD5402 | Approved |
0.8519 | High Similarity | NPD1247 | Approved |
0.8506 | High Similarity | NPD6799 | Approved |
0.8494 | Intermediate Similarity | NPD7074 | Phase 3 |
0.8457 | Intermediate Similarity | NPD5494 | Approved |
0.8447 | Intermediate Similarity | NPD7075 | Discontinued |
0.8385 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8375 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8355 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8355 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8344 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8313 | Intermediate Similarity | NPD6801 | Discontinued |
0.8302 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8301 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8242 | Intermediate Similarity | NPD6232 | Discontinued |
0.8221 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8214 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8204 | Intermediate Similarity | NPD7473 | Discontinued |
0.82 | Intermediate Similarity | NPD1240 | Approved |
0.82 | Intermediate Similarity | NPD943 | Approved |
0.8187 | Intermediate Similarity | NPD6599 | Discontinued |
0.8171 | Intermediate Similarity | NPD919 | Approved |
0.817 | Intermediate Similarity | NPD2796 | Approved |
0.8148 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8118 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8113 | Intermediate Similarity | NPD5403 | Approved |
0.8101 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8101 | Intermediate Similarity | NPD5401 | Approved |
0.8092 | Intermediate Similarity | NPD1607 | Approved |
0.8084 | Intermediate Similarity | NPD3926 | Phase 2 |
0.8065 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7987 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7933 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7927 | Intermediate Similarity | NPD7819 | Suspended |
0.7908 | Intermediate Similarity | NPD230 | Phase 1 |
0.7908 | Intermediate Similarity | NPD447 | Suspended |
0.7879 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7867 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7848 | Intermediate Similarity | NPD3750 | Approved |
0.7843 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7843 | Intermediate Similarity | NPD1613 | Approved |
0.7836 | Intermediate Similarity | NPD3751 | Discontinued |
0.7821 | Intermediate Similarity | NPD2935 | Discontinued |
0.7805 | Intermediate Similarity | NPD7411 | Suspended |
0.7799 | Intermediate Similarity | NPD6190 | Approved |
0.7785 | Intermediate Similarity | NPD2800 | Approved |
0.7751 | Intermediate Similarity | NPD6959 | Discontinued |
0.7707 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7706 | Intermediate Similarity | NPD3787 | Discontinued |
0.7679 | Intermediate Similarity | NPD3749 | Approved |
0.7669 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7661 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7657 | Intermediate Similarity | NPD6559 | Discontinued |
0.7647 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7632 | Intermediate Similarity | NPD9494 | Approved |
0.7625 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7622 | Intermediate Similarity | NPD1653 | Approved |
0.7597 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7569 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7564 | Intermediate Similarity | NPD1933 | Approved |
0.7561 | Intermediate Similarity | NPD920 | Approved |
0.7556 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7547 | Intermediate Similarity | NPD2344 | Approved |
0.7546 | Intermediate Similarity | NPD2534 | Approved |
0.7546 | Intermediate Similarity | NPD2532 | Approved |
0.7546 | Intermediate Similarity | NPD2533 | Approved |
0.7532 | Intermediate Similarity | NPD3748 | Approved |
0.7515 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7514 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7486 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD2313 | Discontinued |
0.7483 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.747 | Intermediate Similarity | NPD3226 | Approved |
0.7453 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7453 | Intermediate Similarity | NPD1243 | Approved |
0.7442 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7439 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7427 | Intermediate Similarity | NPD6234 | Discontinued |
0.7421 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7407 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7386 | Intermediate Similarity | NPD1203 | Approved |
0.738 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD6100 | Approved |
0.7375 | Intermediate Similarity | NPD6099 | Approved |
0.7362 | Intermediate Similarity | NPD2309 | Approved |
0.7329 | Intermediate Similarity | NPD2346 | Discontinued |
0.7318 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7317 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7315 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7314 | Intermediate Similarity | NPD2403 | Approved |
0.7312 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD2799 | Discontinued |
0.7303 | Intermediate Similarity | NPD5953 | Discontinued |
0.7303 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7296 | Intermediate Similarity | NPD6651 | Approved |
0.7288 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7263 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7261 | Intermediate Similarity | NPD6798 | Discontinued |
0.7253 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7237 | Intermediate Similarity | NPD422 | Phase 1 |
0.7235 | Intermediate Similarity | NPD6844 | Discontinued |
0.7235 | Intermediate Similarity | NPD37 | Approved |
0.7233 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7209 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7209 | Intermediate Similarity | NPD4966 | Approved |
0.7209 | Intermediate Similarity | NPD4965 | Approved |
0.7196 | Intermediate Similarity | NPD6778 | Approved |
0.7196 | Intermediate Similarity | NPD6776 | Approved |
0.7196 | Intermediate Similarity | NPD6779 | Approved |
0.7196 | Intermediate Similarity | NPD6777 | Approved |
0.7196 | Intermediate Similarity | NPD6782 | Approved |
0.7196 | Intermediate Similarity | NPD6780 | Approved |
0.7196 | Intermediate Similarity | NPD6781 | Approved |
0.719 | Intermediate Similarity | NPD9717 | Approved |
0.7173 | Intermediate Similarity | NPD7435 | Discontinued |
0.7169 | Intermediate Similarity | NPD7390 | Discontinued |
0.7159 | Intermediate Similarity | NPD5242 | Approved |
0.7152 | Intermediate Similarity | NPD2354 | Approved |
0.7152 | Intermediate Similarity | NPD3268 | Approved |
0.7135 | Intermediate Similarity | NPD7228 | Approved |
0.7134 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7134 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7125 | Intermediate Similarity | NPD6355 | Discontinued |
0.7124 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7124 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7119 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7117 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7115 | Intermediate Similarity | NPD2798 | Approved |
0.7099 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7099 | Intermediate Similarity | NPD7033 | Discontinued |
0.7097 | Intermediate Similarity | NPD3225 | Approved |
0.7091 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7078 | Intermediate Similarity | NPD1608 | Approved |
0.7076 | Intermediate Similarity | NPD6386 | Approved |
0.7076 | Intermediate Similarity | NPD6385 | Approved |
0.707 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7066 | Intermediate Similarity | NPD4357 | Discontinued |
0.7065 | Intermediate Similarity | NPD8150 | Discontinued |
0.7063 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7052 | Intermediate Similarity | NPD5353 | Approved |
0.7051 | Intermediate Similarity | NPD2797 | Approved |
0.7044 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7044 | Intermediate Similarity | NPD411 | Approved |
0.7039 | Intermediate Similarity | NPD2163 | Approved |
0.7039 | Intermediate Similarity | NPD9268 | Approved |
0.703 | Intermediate Similarity | NPD2654 | Approved |
0.7024 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7021 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7021 | Intermediate Similarity | NPD4360 | Phase 2 |
0.702 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7006 | Intermediate Similarity | NPD5711 | Approved |
0.7006 | Intermediate Similarity | NPD5710 | Approved |
0.6995 | Remote Similarity | NPD7697 | Approved |
0.6995 | Remote Similarity | NPD7698 | Approved |
0.6995 | Remote Similarity | NPD8313 | Approved |
0.6995 | Remote Similarity | NPD8312 | Approved |
0.6995 | Remote Similarity | NPD7696 | Phase 3 |
0.6982 | Remote Similarity | NPD1940 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD7095 | Approved |
0.6968 | Remote Similarity | NPD1481 | Phase 2 |
0.6962 | Remote Similarity | NPD2861 | Phase 2 |
0.6959 | Remote Similarity | NPD7871 | Phase 2 |
0.6959 | Remote Similarity | NPD228 | Approved |
0.6959 | Remote Similarity | NPD7870 | Phase 2 |
0.6954 | Remote Similarity | NPD4288 | Approved |
0.6954 | Remote Similarity | NPD7874 | Approved |
0.6954 | Remote Similarity | NPD7875 | Clinical (unspecified phase) |
0.6943 | Remote Similarity | NPD3267 | Approved |
0.6943 | Remote Similarity | NPD3266 | Approved |
0.6943 | Remote Similarity | NPD1470 | Approved |
0.694 | Remote Similarity | NPD7549 | Discontinued |
0.6939 | Remote Similarity | NPD7701 | Phase 2 |
0.6931 | Remote Similarity | NPD6535 | Approved |
0.6931 | Remote Similarity | NPD6534 | Approved |
0.6931 | Remote Similarity | NPD2899 | Discontinued |
0.6928 | Remote Similarity | NPD1652 | Phase 2 |
0.6923 | Remote Similarity | NPD3688 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD2983 | Phase 2 |
0.6923 | Remote Similarity | NPD3146 | 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.