Molecular Weight:   | 341.16 |
Volume:   | 350.589 |
LogP:   | 2.421 |
LogD:   | 2.686 |
LogS:   | -2.449 |
# Rotatable Bonds:   | 3 |
TPSA:   | 51.16 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 1 |
# Rings:   | 4 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.929 |
Synthetic Accessibility Score:   | 3.076 |
Fsp3:   | 0.4 |
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:   | -4.797 |
MDCK Permeability:   | 1.9332404917804524e-05 |
Pgp-inhibitor:   | 0.259 |
Pgp-substrate:   | 0.928 |
Human Intestinal Absorption (HIA):   | 0.005 |
20% Bioavailability (F20%):   | 0.043 |
30% Bioavailability (F30%):   | 0.042 |
Blood-Brain-Barrier Penetration (BBB):   | 0.978 |
Plasma Protein Binding (PPB):   | 79.6954574584961% |
Volume Distribution (VD):   | 1.68 |
Pgp-substrate:   | 15.440964698791504% |
CYP1A2-inhibitor:   | 0.22 |
CYP1A2-substrate:   | 0.976 |
CYP2C19-inhibitor:   | 0.098 |
CYP2C19-substrate:   | 0.938 |
CYP2C9-inhibitor:   | 0.016 |
CYP2C9-substrate:   | 0.733 |
CYP2D6-inhibitor:   | 0.082 |
CYP2D6-substrate:   | 0.927 |
CYP3A4-inhibitor:   | 0.12 |
CYP3A4-substrate:   | 0.924 |
Clearance (CL):   | 11.8 |
Half-life (T1/2):   | 0.366 |
hERG Blockers:   | 0.399 |
Human Hepatotoxicity (H-HT):   | 0.181 |
Drug-inuced Liver Injury (DILI):   | 0.593 |
AMES Toxicity:   | 0.436 |
Rat Oral Acute Toxicity:   | 0.859 |
Maximum Recommended Daily Dose:   | 0.931 |
Skin Sensitization:   | 0.444 |
Carcinogencity:   | 0.063 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.011 |
Respiratory Toxicity:   | 0.932 |
Natural Product ID:   | NPC205421 |
Common Name*:   | Isocorydine |
IUPAC Name:   | (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol |
Synonyms:   | (+)-Isocorydine; Isocorydine |
Standard InCHIKey:   | QELDJEKNFOQJOY-ZDUSSCGKSA-N |
Standard InCHI:   | InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 |
SMILES:   | COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL489525 |
PubChem CID:   |
10143 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[10075775] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479331] |
NPO29263 | Tylopilus plumbeoviolaceus | Species | Boletaceae | Eukaryota | n.a. | fruit body | n.a. |
PMID[10785434] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11141125] |
NPO8212 | Ligularia nelumbifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12088436] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12398544] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | Resin | n.a. | n.a. |
PMID[1294696] |
NPO28935 | Ericameria laricifolia | Species | Asteraceae | Eukaryota | n.a. | Sonoran Desert | n.a. |
PMID[15043404] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15387664] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18419154] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18524603] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[18991207] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19296389] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | n.a. | bark | n.a. |
PMID[19329133] |
NPO25510 | Plectranthus ernstii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19445517] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | tubers | n.a. | n.a. |
PMID[20594848] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | essential oil | Tibet | n.a. |
PMID[20944522] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21443171] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21910504] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[22011319] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | seed | n.a. |
PMID[22011319] |
NPO8212 | Ligularia nelumbifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22472691] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22737858] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23194502] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[2348205] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24699147] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[25277281] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | tuber | n.a. |
PMID[25670016] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | San Antonio, Texas | 2004-JUN |
PMID[25685941] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | n.a. | n.a. |
PMID[25685941] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | Buds | n.a. | n.a. |
PMID[25927817] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26238319] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28541690] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29924604] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32058719] |
NPO32610 | nectandra salicifolia | Species | Lauraceae | Eukaryota | trunk bark | lower montane rainforest in Costa Rica | n.a. |
PMID[8786363] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[8786370] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[9170290] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | bark | n.a. | n.a. |
PMID[9214729] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | Suriname rainforest | n.a. |
PMID[9428162] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO28026 | Grifola frondosa | Species | Schizophyllaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28926 | Corydalis tuberosa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8212 | Ligularia nelumbifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18780 | Diplacus aurantiacus | Species | Phrymaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1079 | Vachellia karroo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28926 | Corydalis tuberosa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8077 | Artocarpus incisa | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16079 | Cephalaria leucantha | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19170 | Lasianthaea podocephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17114 | Streptomyces melanogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18533 | Delisea elegans | Species | Bonnemaisoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29144 | Ormosia fordiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20965 | Oxytropis lanata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29218 | Ramalina farinacea | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22942 | Moesziomyces antarcticus | Species | Ustilaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO595 | Tephrosia falciformis | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29411 | Streptomyces nigrescens | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27562 | Coleus wulfenioides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20325 | Dictyodendrilla cavernosa | Species | Dictyodendrillidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25510 | Plectranthus ernstii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18424 | Selinum libanotis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO859 | Berberis oblonga | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16135 | Pestalotiopsis oenotherae | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26851 | Eupatorium rebaudianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11081 | Baccharis grandicapitulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18927 | Clinacanthus nutans | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13962 | Corydalis turtschaninovii | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5455 | Euploca racemosa | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28935 | Ericameria laricifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10518 | Chrysanthemum myconis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20581 | Sargassum fulvellum | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12223 | Stellaria media | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28926 | Corydalis tuberosa | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8212 | Ligularia nelumbifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26549 | Polanisia trachysperma | Species | Cleomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27903 | Delphinium denudatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28549 | Mentha incana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19668.1 | Euphorbia characias subsp. wulfenii | Subspecies | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15802 | Papaver pseudocanescens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21468 | Dilophus guineensis | Species | Dictyotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17499 | Bursera kerberi | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29450 | Streptomyces parvisporogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11646 | Morella pensylvanica | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29441 | Eremophila oppositifolia | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18169 | Creosphaeria sassafras | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18333 | Sphaerophysa salsula | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28959 | Cissus quadrangularis | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19888 | Doronicum grandiflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12914 | Sarcophyton flexuosum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27883 | Bursera simaruba | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17230 | Psidium acutangulum | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29307 | Loranthus longiflorus | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29263 | Tylopilus plumbeoviolaceus | Species | Boletaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12870 | Curcuma aeruginosa | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29086 | Dovyalis hebecarpa | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29531 | Lupinus cosentinii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1079 | Vachellia karroo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21780 | Strychnos gossweileri | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO862 | Podocarpus elatus | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17354 | Micromonospora echinospora | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29206 | Lycopodium chinense | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19371 | Costasiella ocellifera | Species | Costasiellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22629 | Spongia vaginalis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16981 | Gutierrezia dracunculoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29347 | Hydnum aurantiacum | Species | Hydnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18048 | Phlomis crinita | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8077 | Artocarpus incisa | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29377 | Callistemon speciosus | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO435 | Bohadschia marmorata | Species | Holothuriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25345 | Corydalis ternata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17630 | Helenium integrifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27724 | Polygala senega | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17311 | Penicillium vulpinum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29246 | Ixeris repens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20704 | Conus gladiator | Species | Conidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19709 | Pseudocyphellaria australiensis | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1114 | Cetraria australiensis | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO968 | Artemisia pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15127 | Senecio congestus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4679 | Hedysarum gmelini | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2884 | Annona squamosa | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22436 | Lora quadra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25370 | Botrychium ternatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19572 | Pellacalyx axillaris | Species | Rhizophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18262 | Aspergillus microcysticus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28026 | Grifola frondosa | Species | Schizophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18780 | Diplacus aurantiacus | Species | Phrymaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18348 | Crotalaria stolzii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27256 | Solanum boerhaavii | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16325 | Sideritis dasygnaphala | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22498 | Lithocarpus haipinii | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9906 | Zephyranthes flava | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29110 | Litsea cubeba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8172 | Emericellopsis minima | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29490 | Taxillus yadoriki | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO827 | Corydalis yanhusuo | Species | Papaveraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT91 | Cell Line | KB | Homo sapiens | IC50 | > | 733000.0 | nM | PMID[572052] |
NPT1371 | Individual Protein | Cyclin-dependent kinase 2 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[572053] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 39810.7 | nM | PMID[572054] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 35481.3 | nM | PMID[572054] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 12589.3 | nM | PMID[572055] |
NPT150 | Individual Protein | Anthrax lethal factor | Bacillus anthracis | Potency | = | 12589.3 | nM | PMID[572056] |
NPT56 | Individual Protein | Beta-lactamase AmpC | Escherichia coli K-12 | Potency | = | 50118.7 | nM | PMID[572057] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[572054] |
NPT212 | Individual Protein | Cytochrome P450 2C9 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[572055] |
NPT208 | Individual Protein | Cytochrome P450 1A2 | Homo sapiens | AC50 | = | 10000.0 | nM | PMID[572055] |
NPT100 | Individual Protein | Glutaminase kidney isoform, mitochondrial | Homo sapiens | Potency | n.a. | 10000.0 | nM | PMID[572057] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 1584.9 | nM | PMID[572057] |
NPT444 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 1 | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[572057] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | > | 200000.0 | nM | PMID[572060] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | > | 200000.0 | nM | PMID[572060] |
NPT3140 | Cell Line | MGC-803 | Homo sapiens | IC50 | > | 200000.0 | nM | PMID[572060] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 1.9 | ug.mL-1 | PMID[572051] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 2.83 | ug.mL-1 | PMID[572051] |
NPT485 | Organism | Plasmodium falciparum (isolate K1 / Thailand) | Plasmodium falciparum K1 | IC50 | = | 37000.0 | nM | PMID[572052] |
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | > | 147000.0 | nM | PMID[572052] |
NPT2 | Others | Unspecified | Potency | = | 39810.7 | nM | PMID[572054] | |
NPT533 | Protein-Protein Interaction | Runt-related transcription factor 1/Core-binding factor subunit beta | Homo sapiens | Potency | n.a. | 8912.5 | nM | PMID[572055] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 16511.3 | nM | PMID[572057] |
NPT2 | Others | Unspecified | Potency | n.a. | 7943.3 | nM | PMID[572057] | |
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | = | 50.13 | ug.mL-1 | PMID[572058] |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 11582.1 | nM | PMID[572057] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 115.22 | % | PMID[572059] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 102.14 | % | PMID[572059] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[572061] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[572061] |
☑ 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 NPC205421 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 | NPC158376 |
1.0 | High Similarity | NPC145832 |
1.0 | High Similarity | NPC81218 |
1.0 | High Similarity | NPC474931 |
1.0 | High Similarity | NPC12053 |
1.0 | High Similarity | NPC117188 |
1.0 | High Similarity | NPC306555 |
0.987 | High Similarity | NPC212794 |
0.987 | High Similarity | NPC13504 |
0.987 | High Similarity | NPC306843 |
0.987 | High Similarity | NPC78222 |
0.987 | High Similarity | NPC96603 |
0.987 | High Similarity | NPC253043 |
0.987 | High Similarity | NPC196447 |
0.987 | High Similarity | NPC136508 |
0.987 | High Similarity | NPC477563 |
0.9805 | High Similarity | NPC324144 |
0.9805 | High Similarity | NPC1229 |
0.9675 | High Similarity | NPC166014 |
0.9675 | High Similarity | NPC27410 |
0.9623 | High Similarity | NPC192135 |
0.9623 | High Similarity | NPC477020 |
0.9623 | High Similarity | NPC66341 |
0.9565 | High Similarity | NPC320223 |
0.9565 | High Similarity | NPC114364 |
0.956 | High Similarity | NPC239775 |
0.9545 | High Similarity | NPC476572 |
0.9497 | High Similarity | NPC26240 |
0.9497 | High Similarity | NPC477562 |
0.9497 | High Similarity | NPC69712 |
0.9497 | High Similarity | NPC168753 |
0.9497 | High Similarity | NPC118274 |
0.9441 | High Similarity | NPC128560 |
0.9441 | High Similarity | NPC199465 |
0.9441 | High Similarity | NPC229166 |
0.9416 | High Similarity | NPC325871 |
0.9416 | High Similarity | NPC99659 |
0.9363 | High Similarity | NPC60186 |
0.9308 | High Similarity | NPC81247 |
0.9308 | High Similarity | NPC35627 |
0.9308 | High Similarity | NPC476573 |
0.9268 | High Similarity | NPC474507 |
0.9221 | High Similarity | NPC326316 |
0.9221 | High Similarity | NPC81733 |
0.9217 | High Similarity | NPC135772 |
0.9157 | High Similarity | NPC116284 |
0.9146 | High Similarity | NPC476577 |
0.9146 | High Similarity | NPC148709 |
0.9146 | High Similarity | NPC173416 |
0.913 | High Similarity | NPC247389 |
0.913 | High Similarity | NPC298979 |
0.9096 | High Similarity | NPC476574 |
0.9096 | High Similarity | NPC155442 |
0.9096 | High Similarity | NPC312918 |
0.9096 | High Similarity | NPC477561 |
0.9068 | High Similarity | NPC24264 |
0.9068 | High Similarity | NPC219341 |
0.9068 | High Similarity | NPC476432 |
0.9045 | High Similarity | NPC189266 |
0.9045 | High Similarity | NPC2413 |
0.9045 | High Similarity | NPC184026 |
0.9045 | High Similarity | NPC207757 |
0.9045 | High Similarity | NPC5238 |
0.9045 | High Similarity | NPC469817 |
0.9045 | High Similarity | NPC193949 |
0.9045 | High Similarity | NPC276588 |
0.9045 | High Similarity | NPC110416 |
0.9045 | High Similarity | NPC204828 |
0.9045 | High Similarity | NPC249797 |
0.9045 | High Similarity | NPC295691 |
0.9045 | High Similarity | NPC39701 |
0.9045 | High Similarity | NPC127674 |
0.9045 | High Similarity | NPC172765 |
0.9045 | High Similarity | NPC278799 |
0.9045 | High Similarity | NPC54379 |
0.9042 | High Similarity | NPC248642 |
0.9026 | High Similarity | NPC147390 |
0.9026 | High Similarity | NPC246587 |
0.9026 | High Similarity | NPC428 |
0.9026 | High Similarity | NPC476571 |
0.9026 | High Similarity | NPC24233 |
0.9026 | High Similarity | NPC135538 |
0.9006 | High Similarity | NPC302527 |
0.9006 | High Similarity | NPC16805 |
0.9006 | High Similarity | NPC167546 |
0.9006 | High Similarity | NPC225774 |
0.8988 | High Similarity | NPC156576 |
0.8968 | High Similarity | NPC477565 |
0.8968 | High Similarity | NPC103379 |
0.8961 | High Similarity | NPC321505 |
0.8961 | High Similarity | NPC179825 |
0.8961 | High Similarity | NPC191376 |
0.8951 | High Similarity | NPC13916 |
0.8951 | High Similarity | NPC264850 |
0.8922 | High Similarity | NPC126284 |
0.891 | High Similarity | NPC220858 |
0.891 | High Similarity | NPC97221 |
0.891 | High Similarity | NPC88249 |
0.891 | High Similarity | NPC151895 |
0.891 | High Similarity | NPC192768 |
0.8896 | High Similarity | NPC210918 |
0.8895 | High Similarity | NPC478093 |
0.8889 | High Similarity | NPC82763 |
0.8889 | High Similarity | NPC24465 |
0.8868 | High Similarity | NPC203784 |
0.8868 | High Similarity | NPC186063 |
0.8868 | High Similarity | NPC170503 |
0.8868 | High Similarity | NPC126519 |
0.8855 | High Similarity | NPC477558 |
0.8844 | High Similarity | NPC478092 |
0.8844 | High Similarity | NPC478091 |
0.8844 | High Similarity | NPC473589 |
0.8844 | High Similarity | NPC30182 |
0.8839 | High Similarity | NPC476151 |
0.8831 | High Similarity | NPC185838 |
0.883 | High Similarity | NPC186546 |
0.883 | High Similarity | NPC476576 |
0.882 | High Similarity | NPC160298 |
0.882 | High Similarity | NPC306902 |
0.882 | High Similarity | NPC232924 |
0.882 | High Similarity | NPC266753 |
0.882 | High Similarity | NPC477559 |
0.881 | High Similarity | NPC32154 |
0.8805 | High Similarity | NPC244112 |
0.878 | High Similarity | NPC204947 |
0.878 | High Similarity | NPC210140 |
0.878 | High Similarity | NPC150879 |
0.8772 | High Similarity | NPC320088 |
0.8772 | High Similarity | NPC57036 |
0.8765 | High Similarity | NPC80759 |
0.8765 | High Similarity | NPC79402 |
0.8735 | High Similarity | NPC149090 |
0.8735 | High Similarity | NPC19520 |
0.8735 | High Similarity | NPC231371 |
0.8727 | High Similarity | NPC204908 |
0.8727 | High Similarity | NPC83198 |
0.8721 | High Similarity | NPC275680 |
0.8721 | High Similarity | NPC22115 |
0.872 | High Similarity | NPC124657 |
0.8704 | High Similarity | NPC119649 |
0.8704 | High Similarity | NPC271388 |
0.8704 | High Similarity | NPC235143 |
0.8704 | High Similarity | NPC230956 |
0.8704 | High Similarity | NPC205255 |
0.869 | High Similarity | NPC241704 |
0.8683 | High Similarity | NPC152680 |
0.8683 | High Similarity | NPC190783 |
0.8683 | High Similarity | NPC232386 |
0.8679 | High Similarity | NPC26601 |
0.8675 | High Similarity | NPC6152 |
0.8675 | High Similarity | NPC152212 |
0.8663 | High Similarity | NPC214116 |
0.8659 | High Similarity | NPC276944 |
0.8659 | High Similarity | NPC134858 |
0.8659 | High Similarity | NPC169743 |
0.8659 | High Similarity | NPC238530 |
0.8659 | High Similarity | NPC232514 |
0.8655 | High Similarity | NPC33902 |
0.8655 | High Similarity | NPC276674 |
0.8642 | High Similarity | NPC221864 |
0.8639 | High Similarity | NPC118633 |
0.8639 | High Similarity | NPC148693 |
0.8639 | High Similarity | NPC294790 |
0.8631 | High Similarity | NPC329969 |
0.8625 | High Similarity | NPC477564 |
0.8625 | High Similarity | NPC2295 |
0.8621 | High Similarity | NPC475754 |
0.8616 | High Similarity | NPC277669 |
0.8616 | High Similarity | NPC76213 |
0.8605 | High Similarity | NPC16357 |
0.8605 | High Similarity | NPC95426 |
0.8605 | High Similarity | NPC302245 |
0.8599 | High Similarity | NPC210437 |
0.8599 | High Similarity | NPC106295 |
0.8599 | High Similarity | NPC476144 |
0.8599 | High Similarity | NPC16107 |
0.8599 | High Similarity | NPC51957 |
0.8598 | High Similarity | NPC233650 |
0.8589 | High Similarity | NPC205167 |
0.8589 | High Similarity | NPC249274 |
0.8588 | High Similarity | NPC220961 |
0.8571 | High Similarity | NPC470925 |
0.8571 | High Similarity | NPC328750 |
0.8571 | High Similarity | NPC474915 |
0.8571 | High Similarity | NPC213206 |
0.8571 | High Similarity | NPC78284 |
0.8571 | High Similarity | NPC188163 |
0.8555 | High Similarity | NPC65312 |
0.8555 | High Similarity | NPC139783 |
0.8544 | High Similarity | NPC7467 |
0.8538 | High Similarity | NPC286119 |
0.8538 | High Similarity | NPC474506 |
0.8538 | High Similarity | NPC32413 |
0.8528 | High Similarity | NPC111485 |
0.8506 | High Similarity | NPC314682 |
0.8503 | High Similarity | NPC241055 |
0.8494 | Intermediate Similarity | NPC268503 |
0.8494 | Intermediate Similarity | NPC256012 |
0.8494 | Intermediate Similarity | NPC304659 |
0.8494 | Intermediate Similarity | NPC86144 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC205421 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 |
---|---|---|---|
0.8896 | High Similarity | NPD2420 | Approved |
0.8896 | High Similarity | NPD2421 | Approved |
0.8614 | High Similarity | NPD27 | Approved |
0.8614 | High Similarity | NPD2489 | Approved |
0.8606 | High Similarity | NPD3051 | Approved |
0.8599 | High Similarity | NPD4584 | Approved |
0.8571 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.8555 | High Similarity | NPD7906 | Approved |
0.8554 | High Similarity | NPD2969 | Approved |
0.8554 | High Similarity | NPD2970 | Approved |
0.8488 | Intermediate Similarity | NPD8053 | Approved |
0.8488 | Intermediate Similarity | NPD8054 | Approved |
0.843 | Intermediate Similarity | NPD4577 | Approved |
0.843 | Intermediate Similarity | NPD4578 | Approved |
0.843 | Intermediate Similarity | NPD7313 | Approved |
0.843 | Intermediate Similarity | NPD7312 | Approved |
0.843 | Intermediate Similarity | NPD7311 | Approved |
0.843 | Intermediate Similarity | NPD7310 | Approved |
0.8391 | Intermediate Similarity | NPD4663 | Approved |
0.8382 | Intermediate Similarity | NPD7309 | Approved |
0.8293 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8284 | Intermediate Similarity | NPD2898 | Approved |
0.8176 | Intermediate Similarity | NPD5241 | Discontinued |
0.8166 | Intermediate Similarity | NPD4010 | Discontinued |
0.8155 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD3845 | Phase 1 |
0.8081 | Intermediate Similarity | NPD8099 | Discontinued |
0.8081 | Intermediate Similarity | NPD8252 | Approved |
0.8081 | Intermediate Similarity | NPD8251 | Approved |
0.807 | Intermediate Similarity | NPD4481 | Phase 3 |
0.8045 | Intermediate Similarity | NPD2488 | Approved |
0.8045 | Intermediate Similarity | NPD2490 | Approved |
0.8036 | Intermediate Similarity | NPD7831 | Phase 2 |
0.8036 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.8036 | Intermediate Similarity | NPD7833 | Phase 2 |
0.8035 | Intermediate Similarity | NPD8156 | Discontinued |
0.8011 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7976 | Intermediate Similarity | NPD6788 | Approved |
0.7946 | Intermediate Similarity | NPD3450 | Approved |
0.7946 | Intermediate Similarity | NPD2493 | Approved |
0.7946 | Intermediate Similarity | NPD2494 | Approved |
0.7946 | Intermediate Similarity | NPD3452 | Approved |
0.7939 | Intermediate Similarity | NPD4017 | Approved |
0.7914 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7904 | Intermediate Similarity | NPD7298 | Approved |
0.7853 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7849 | Intermediate Similarity | NPD6071 | Discontinued |
0.7844 | Intermediate Similarity | NPD4773 | Phase 2 |
0.7844 | Intermediate Similarity | NPD4772 | Phase 2 |
0.7819 | Intermediate Similarity | NPD4583 | Approved |
0.7819 | Intermediate Similarity | NPD4582 | Approved |
0.7811 | Intermediate Similarity | NPD2560 | Approved |
0.7811 | Intermediate Similarity | NPD2563 | Approved |
0.7771 | Intermediate Similarity | NPD3110 | Approved |
0.7771 | Intermediate Similarity | NPD3109 | Approved |
0.7766 | Intermediate Similarity | NPD4002 | Approved |
0.7766 | Intermediate Similarity | NPD4004 | Approved |
0.7765 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.773 | Intermediate Similarity | NPD2975 | Approved |
0.773 | Intermediate Similarity | NPD2974 | Approved |
0.773 | Intermediate Similarity | NPD2973 | Approved |
0.7711 | Intermediate Similarity | NPD3639 | Approved |
0.7711 | Intermediate Similarity | NPD6031 | Approved |
0.7711 | Intermediate Similarity | NPD6030 | Approved |
0.7711 | Intermediate Similarity | NPD3641 | Approved |
0.7711 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7709 | Intermediate Similarity | NPD2968 | Approved |
0.7709 | Intermediate Similarity | NPD2971 | Approved |
0.7688 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7688 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD4055 | Discovery |
0.7607 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7606 | Intermediate Similarity | NPD4580 | Approved |
0.7602 | Intermediate Similarity | NPD7047 | Phase 3 |
0.758 | Intermediate Similarity | NPD5156 | Approved |
0.758 | Intermediate Similarity | NPD5155 | Approved |
0.7578 | Intermediate Similarity | NPD1753 | Discontinued |
0.755 | Intermediate Similarity | NPD6997 | Phase 2 |
0.7545 | Intermediate Similarity | NPD6090 | Discontinued |
0.7544 | Intermediate Similarity | NPD2978 | Approved |
0.7544 | Intermediate Similarity | NPD2977 | Approved |
0.7532 | Intermediate Similarity | NPD5718 | Phase 2 |
0.7528 | Intermediate Similarity | NPD6042 | Phase 2 |
0.7528 | Intermediate Similarity | NPD42 | Phase 2 |
0.7516 | Intermediate Similarity | NPD2606 | Approved |
0.7516 | Intermediate Similarity | NPD2605 | Approved |
0.7516 | Intermediate Similarity | NPD3595 | Approved |
0.7516 | Intermediate Similarity | NPD3594 | Approved |
0.7515 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD3060 | Approved |
0.7486 | Intermediate Similarity | NPD7802 | Discontinued |
0.7485 | Intermediate Similarity | NPD4726 | Approved |
0.7485 | Intermediate Similarity | NPD4721 | Approved |
0.7485 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD4725 | Approved |
0.7484 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7468 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7452 | Intermediate Similarity | NPD3636 | Approved |
0.7452 | Intermediate Similarity | NPD3637 | Approved |
0.7452 | Intermediate Similarity | NPD3635 | Approved |
0.7448 | Intermediate Similarity | NPD4040 | Phase 1 |
0.7444 | Intermediate Similarity | NPD6297 | Approved |
0.7381 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7381 | Intermediate Similarity | NPD1424 | Approved |
0.7381 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD4475 | Approved |
0.7375 | Intermediate Similarity | NPD4474 | Approved |
0.7344 | Intermediate Similarity | NPD3448 | Approved |
0.7344 | Intermediate Similarity | NPD2491 | Approved |
0.7344 | Intermediate Similarity | NPD3057 | Approved |
0.733 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7321 | Intermediate Similarity | NPD3124 | Discontinued |
0.7312 | Intermediate Similarity | NPD3145 | Approved |
0.7312 | Intermediate Similarity | NPD3144 | Approved |
0.731 | Intermediate Similarity | NPD4005 | Discontinued |
0.7301 | Intermediate Similarity | NPD6895 | Approved |
0.7301 | Intermediate Similarity | NPD6896 | Approved |
0.7296 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD4237 | Approved |
0.7289 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7288 | Intermediate Similarity | NPD6107 | Approved |
0.7283 | Intermediate Similarity | NPD6853 | Approved |
0.7283 | Intermediate Similarity | NPD6851 | Approved |
0.7277 | Intermediate Similarity | NPD8095 | Phase 1 |
0.7273 | Intermediate Similarity | NPD5709 | Phase 3 |
0.7262 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7262 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD6666 | Approved |
0.7262 | Intermediate Similarity | NPD6667 | Approved |
0.7254 | Intermediate Similarity | NPD3533 | Approved |
0.7254 | Intermediate Similarity | NPD2972 | Approved |
0.7246 | Intermediate Similarity | NPD5754 | Discontinued |
0.7241 | Intermediate Similarity | NPD5772 | Approved |
0.7241 | Intermediate Similarity | NPD5773 | Approved |
0.7235 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7229 | Intermediate Similarity | NPD4257 | Approved |
0.7229 | Intermediate Similarity | NPD4256 | Phase 2 |
0.7228 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7225 | Intermediate Similarity | NPD4420 | Approved |
0.7225 | Intermediate Similarity | NPD6072 | Discontinued |
0.7222 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7219 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7216 | Intermediate Similarity | NPD5604 | Discontinued |
0.7209 | Intermediate Similarity | NPD6523 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD5160 | Discontinued |
0.7202 | Intermediate Similarity | NPD3692 | Discontinued |
0.7198 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7195 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD2122 | Discontinued |
0.7193 | Intermediate Similarity | NPD5976 | Discontinued |
0.7193 | Intermediate Similarity | NPD4727 | Phase 1 |
0.7189 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7176 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7174 | Intermediate Similarity | NPD7549 | Discontinued |
0.7168 | Intermediate Similarity | NPD4678 | Approved |
0.7168 | Intermediate Similarity | NPD4675 | Approved |
0.7157 | Intermediate Similarity | NPD7907 | Approved |
0.7151 | Intermediate Similarity | NPD6747 | Phase 1 |
0.7151 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7143 | Intermediate Similarity | NPD4873 | Discontinued |
0.7143 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD6748 | Discontinued |
0.7135 | Intermediate Similarity | NPD5677 | Discontinued |
0.7135 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD2230 | Approved |
0.7134 | Intermediate Similarity | NPD823 | Approved |
0.7134 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD2232 | Approved |
0.7134 | Intermediate Similarity | NPD2233 | Approved |
0.7134 | Intermediate Similarity | NPD817 | Approved |
0.7126 | Intermediate Similarity | NPD7037 | Approved |
0.7118 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7118 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7111 | Intermediate Similarity | NPD6687 | Approved |
0.7111 | Intermediate Similarity | NPD6688 | Approved |
0.7107 | Intermediate Similarity | NPD3053 | Approved |
0.7107 | Intermediate Similarity | NPD3055 | Approved |
0.7102 | Intermediate Similarity | NPD5978 | Approved |
0.7102 | Intermediate Similarity | NPD5977 | Approved |
0.7101 | Intermediate Similarity | NPD2677 | Approved |
0.71 | Intermediate Similarity | NPD7827 | Phase 1 |
0.7099 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7097 | Intermediate Similarity | NPD4093 | Discontinued |
0.7093 | Intermediate Similarity | NPD1914 | Approved |
0.709 | Intermediate Similarity | NPD6656 | Clinical (unspecified phase) |
0.7089 | Intermediate Similarity | NPD1669 | Approved |
0.7083 | Intermediate Similarity | NPD4162 | Approved |
0.7079 | Intermediate Similarity | NPD7400 | Phase 3 |
0.7077 | Intermediate Similarity | NPD5005 | Approved |
0.7077 | Intermediate Similarity | NPD5006 | Approved |
0.7065 | Intermediate Similarity | NPD6996 | Clinical (unspecified phase) |
0.7062 | Intermediate Similarity | NPD4107 | Approved |
0.7059 | Intermediate Similarity | NPD4111 | Phase 1 |
0.7059 | Intermediate Similarity | NPD5087 | Clinical (unspecified phase) |
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.