Molecular Weight:   | 416.33 |
Volume:   | 450.58 |
LogP:   | 6.342 |
LogD:   | 5.059 |
LogS:   | -5.716 |
# Rotatable Bonds:   | 0 |
TPSA:   | 38.69 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 1 |
# Rings:   | 6 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.543 |
Synthetic Accessibility Score:   | 5.22 |
Fsp3:   | 1.0 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.76 |
MDCK Permeability:   | 1.4836660739092622e-05 |
Pgp-inhibitor:   | 0.996 |
Pgp-substrate:   | 0.824 |
Human Intestinal Absorption (HIA):   | 0.003 |
20% Bioavailability (F20%):   | 0.875 |
30% Bioavailability (F30%):   | 0.45 |
Blood-Brain-Barrier Penetration (BBB):   | 0.276 |
Plasma Protein Binding (PPB):   | 93.64990997314453% |
Volume Distribution (VD):   | 1.592 |
Pgp-substrate:   | 2.256683111190796% |
CYP1A2-inhibitor:   | 0.06 |
CYP1A2-substrate:   | 0.562 |
CYP2C19-inhibitor:   | 0.077 |
CYP2C19-substrate:   | 0.83 |
CYP2C9-inhibitor:   | 0.213 |
CYP2C9-substrate:   | 0.021 |
CYP2D6-inhibitor:   | 0.016 |
CYP2D6-substrate:   | 0.234 |
CYP3A4-inhibitor:   | 0.765 |
CYP3A4-substrate:   | 0.336 |
Clearance (CL):   | 17.051 |
Half-life (T1/2):   | 0.13 |
hERG Blockers:   | 0.996 |
Human Hepatotoxicity (H-HT):   | 0.306 |
Drug-inuced Liver Injury (DILI):   | 0.826 |
AMES Toxicity:   | 0.069 |
Rat Oral Acute Toxicity:   | 0.161 |
Maximum Recommended Daily Dose:   | 0.838 |
Skin Sensitization:   | 0.979 |
Carcinogencity:   | 0.411 |
Eye Corrosion:   | 0.957 |
Eye Irritation:   | 0.591 |
Respiratory Toxicity:   | 0.965 |
Natural Product ID:   | NPC7479 |
Common Name*:   | Tigogenin |
IUPAC Name:   | n.a. |
Synonyms:   | 5,6-Dihydrodiosgenin; Tigogenin |
Standard InCHIKey:   | GMBQZIIUCVWOCD-MFRNJXNGSA-N |
Standard InCHI:   | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
SMILES:   | C[C@@H]1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)OC1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL43871 |
PubChem CID:   |
99516 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19920 | Yucca gloriosa | Species | Asparagaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1016/0031-9422(89)80212-2] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.jfca.2005.08.001] |
NPO15684 | Cochliobolus heterostrophus | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10395513] |
NPO7093 | Oncorhynchus keta | Species | Salmonidae | Eukaryota | eggs | Pacific | n.a. |
PMID[10654418] |
NPO7093 | Oncorhynchus keta | Species | Salmonidae | Eukaryota | Eggs | n.a. | n.a. |
PMID[10654418] |
NPO10574 | Machilus thunbergii | Species | Lauraceae | Eukaryota | n.a. | bark | n.a. |
PMID[11045899] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[11141122] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11599360] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12444689] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | roots | purchased from Kiu Shun Trading Ltd., Vancouver, Canada | 2000 |
PMID[16643021] |
NPO21106 | Isatis costata | Species | Brassicaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17846565] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18460139] |
NPO10574 | Machilus thunbergii | Species | Lauraceae | Eukaryota | n.a. | bark | n.a. |
PMID[19555186] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19785389] |
NPO958 | Tambja ceutae | Species | Polyceridae | Eukaryota | n.a. | Azorean | n.a. |
PMID[20227875] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | seed | n.a. |
PMID[21381697] |
NPO19108 | Arthrinium sacchari | Species | Apiosporaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21718054] |
NPO22631 | Actinopolyspora erythraea | Species | Actinopolysporaceae | Bacteria | n.a. | mycelium | n.a. |
PMID[21870828] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25538068] |
NPO4520 | Allium macrostemon | Species | Amaryllidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[26434122] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27400088] |
NPO21735 | Clausena anisum-olens | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28368606] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33016699] |
NPO21635 | Pandalus borealis | Species | Pandalidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3349210] |
NPO22060 | Hippomane mancinella | Species | Euphorbiaceae | Eukaryota | Latex | n.a. | n.a. |
PMID[6481361] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6821187] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7964794] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[9433811] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7093 | Oncorhynchus keta | Species | Salmonidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | Leaves | n.a. | Database[FooDB] | |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8321 | Allium chinense | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7377 | Hemiphragma heterophyllum | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22060 | Hippomane mancinella | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20952 | Dioscorea cirrhosa | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6421 | Neolitsea sericea | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10574 | Machilus thunbergii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO433 | Geranium sibiricum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4847 | Lasianthus wallichii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4582 | Baphicacanthus cusia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22578 | Speranskia tuberculata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19070 | Cassia dentata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27244 | Dysosma pleiantha | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4593 | Lagerstroemia indica | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6722 | Anaphalis margaritacea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4520 | Allium macrostemon | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO8321 | Allium chinense | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4593 | Lagerstroemia indica | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19070 | Cassia dentata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4582 | Baphicacanthus cusia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4773 | Pteromys volans | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6722 | Anaphalis margaritacea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7377 | Hemiphragma heterophyllum | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO433 | Geranium sibiricum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10574 | Machilus thunbergii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6421 | Neolitsea sericea | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27244 | Dysosma pleiantha | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4847 | Lasianthus wallichii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22060 | Hippomane mancinella | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20952 | Dioscorea cirrhosa | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22578 | Speranskia tuberculata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4520 | Allium macrostemon | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8321 | Allium chinense | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19070 | Cassia dentata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6722 | Anaphalis margaritacea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4773 | Pteromys volans | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4593 | Lagerstroemia indica | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4582 | Baphicacanthus cusia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8321 | Allium chinense | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4520 | Allium macrostemon | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20032 | Prunus sibirica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19693 | Lobaria oregana | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23176 | Schefflera bodinieri | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15934 | Rhododendron ponticum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO241 | Teucrium cossonii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9099 | Carissa spinarum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18568 | Artemisia aucheri | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1814 | Euphorbia cattimandoo | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8075 | Cacospongia scalaris | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19920 | Yucca gloriosa | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO958 | Tambja ceutae | Species | Polyceridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4520 | Allium macrostemon | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14100 | Persea kusanoi | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21735 | Clausena anisum-olens | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4411 | Plantago ovata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17898 | Buckiella undulata | Species | Hypnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23056 | Isaria japonica | Species | Cordycipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO518 | Mercurialis leiocarpa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22060 | Hippomane mancinella | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6523 | Streptococcus pneumoniae | Species | Streptococcaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3913 | Alcea nudiflora | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4204 | Ochradenus baccatus | Species | Resedaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO798 | Chloranthus holostegius | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21106 | Isatis costata | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6722 | Anaphalis margaritacea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22917 | Flustra foliacea | Species | Flustridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14364 | Alisma plantago-aquatica | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2339 | Turnera ulmifolia | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7377 | Hemiphragma heterophyllum | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7093 | Oncorhynchus keta | Species | Salmonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16714 | Campanula pendula | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14211 | Acinetobacter junii | Species | Moraxellaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23133 | Gypsophila patrini | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3023 | Achillea pratensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5927 | Cortinarius venetus | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7161 | Capparis angulata | Species | Capparaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4350 | Chlorella pyrenoidosa | Species | Chlorellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4593 | Lagerstroemia indica | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4847 | Lasianthus wallichii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22881 | Cryptotermes brevis | Species | Termitoidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5809 | Xanthoparmelia tinctina | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9972 | Angostura granulosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20042 | Ambrosia cumanensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20677 | Fraxinus angustifolia | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22246 | Aplidium longithorax | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22938 | Genista hystrix | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3456 | Eucalyptus campanulata | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1244 | Trimusculus conica | Species | Trimusculidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22321 | Euphorbia lamprocarpa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27833 | Xerotus discolor | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2263 | Croton megistocarpus | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20952 | Dioscorea cirrhosa | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7639 | Senecio isatideus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23658 | Paeonia hybr | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3528 | Cinnamomum pedunculatum | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10574 | Machilus thunbergii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23094 | Pectinophora gossypiella | Species | Gelechiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7640 | Klaseopsis chinensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20358 | Streptomyces maritimus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23475 | Psoralea acaulis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21997 | Benzoin trilobum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22453 | Befaria racemosa | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22631 | Actinopolyspora erythraea | Species | Actinopolysporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22119 | Echinops bannaticus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21874 | Cercospora melonis | Species | Mycosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8210 | Trigonella foenum-graecum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17819 | Ferula transiliensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22578 | Speranskia tuberculata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20032 | Prunus sibirica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12005 | Amomum zambesiacum | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7217 | Plakobranchus ocellatus | Species | Placobranchidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4050 | Boronia lanceolata | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4582 | Baphicacanthus cusia | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27244 | Dysosma pleiantha | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO586 | Lomandra hastilis | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24936 | Mentha asiatica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6107 | Acacia lemmoni | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4773 | Pteromys volans | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20506 | Batatas edulis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8321 | Allium chinense | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22187 | Ostrea virginica | Species | Ostreidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6951 | Dictyota spinulosa | Species | Dictyotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19380 | Styela plicata | Species | Styelidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5518 | Thuja dolabrata | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18197 | Cadlina luteomarginata | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22697 | Licaria mahuba | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15462 | Angelica sinensis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6345 | Podocarpus sellowii | Species | Podocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5739 | Rubus foliolosus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20182 | Euonymus pendulus | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4125 | Corydalis crystallina | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15684 | Cochliobolus heterostrophus | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14582 | Spinacia oleracea | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21246 | Helichrysum anomalum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21635 | Pandalus borealis | Species | Pandalidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19108 | Arthrinium sacchari | Species | Apiosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17092 | Viguiera dentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22993 | Veronica hederifolia | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1977 | Arum montanum | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25227 | Senecio roseus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10450 | Clerodendrum infortunatum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO433 | Geranium sibiricum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19070 | Cassia dentata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1659 | Primula denticulata | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6421 | Neolitsea sericea | Species | Lauraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT902 | Individual Protein | UDP-glucuronosyltransferase 1A4 | Homo sapiens | Km | = | 7000.0 | nM | PMID[462904] |
NPT85 | Organism | Filobasidiella neoformans | Cryptococcus neoformans | Inhibition | < | 25.0 | % | PMID[462905] |
NPT20 | Organism | Candida albicans | Candida albicans | Inhibition | < | 25.0 | % | PMID[462905] |
NPT554 | Organism | Candida glabrata | Candida glabrata | MIC50 | > | 62.5 | ug.mL-1 | PMID[462905] |
NPT87 | Organism | Aspergillus fumigatus | Aspergillus fumigatus | MIC50 | = | 16.0 | ug.mL-1 | PMID[462905] |
NPT901 | Individual Protein | UDP-glucuronosyltransferase 1-1 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[462906] |
NPT694 | Individual Protein | UDP-glucuronosyltransferase 1-3 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[462906] |
NPT902 | Individual Protein | UDP-glucuronosyltransferase 1A4 | Homo sapiens | Activity | = | 95.0 | pm/min/mg | PMID[462906] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 97.0 | % | PMID[462908] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 106.84 | % | PMID[462908] |
☑ 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 NPC7479 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 | NPC257296 |
1.0 | High Similarity | NPC248944 |
0.9737 | High Similarity | NPC296734 |
0.9487 | High Similarity | NPC227260 |
0.9367 | High Similarity | NPC232044 |
0.9367 | High Similarity | NPC273290 |
0.9231 | High Similarity | NPC470611 |
0.881 | High Similarity | NPC473542 |
0.8706 | High Similarity | NPC149966 |
0.8706 | High Similarity | NPC59006 |
0.8706 | High Similarity | NPC5632 |
0.869 | High Similarity | NPC228059 |
0.8675 | High Similarity | NPC161928 |
0.8675 | High Similarity | NPC210658 |
0.8605 | High Similarity | NPC144790 |
0.8605 | High Similarity | NPC234352 |
0.8605 | High Similarity | NPC161035 |
0.8605 | High Similarity | NPC177834 |
0.8605 | High Similarity | NPC48339 |
0.8605 | High Similarity | NPC477547 |
0.8605 | High Similarity | NPC141769 |
0.8605 | High Similarity | NPC88962 |
0.8605 | High Similarity | NPC167644 |
0.8605 | High Similarity | NPC250393 |
0.8605 | High Similarity | NPC477451 |
0.8605 | High Similarity | NPC149400 |
0.8605 | High Similarity | NPC311246 |
0.8605 | High Similarity | NPC249204 |
0.8605 | High Similarity | NPC325828 |
0.8605 | High Similarity | NPC297348 |
0.8571 | High Similarity | NPC281004 |
0.8571 | High Similarity | NPC128475 |
0.8554 | High Similarity | NPC471240 |
0.8506 | High Similarity | NPC477224 |
0.8506 | High Similarity | NPC24960 |
0.8506 | High Similarity | NPC30687 |
0.8506 | High Similarity | NPC222731 |
0.8506 | High Similarity | NPC174024 |
0.8506 | High Similarity | NPC475436 |
0.8506 | High Similarity | NPC3538 |
0.8506 | High Similarity | NPC253268 |
0.8506 | High Similarity | NPC179859 |
0.8506 | High Similarity | NPC312678 |
0.8506 | High Similarity | NPC45959 |
0.8506 | High Similarity | NPC113500 |
0.8506 | High Similarity | NPC473851 |
0.8506 | High Similarity | NPC217205 |
0.8506 | High Similarity | NPC291547 |
0.8506 | High Similarity | NPC291203 |
0.8506 | High Similarity | NPC252253 |
0.8506 | High Similarity | NPC131693 |
0.8506 | High Similarity | NPC294686 |
0.8506 | High Similarity | NPC471464 |
0.8506 | High Similarity | NPC473774 |
0.8506 | High Similarity | NPC264101 |
0.8506 | High Similarity | NPC175 |
0.8471 | Intermediate Similarity | NPC82955 |
0.8471 | Intermediate Similarity | NPC473472 |
0.8471 | Intermediate Similarity | NPC102725 |
0.8471 | Intermediate Similarity | NPC20822 |
0.8434 | Intermediate Similarity | NPC290612 |
0.8415 | Intermediate Similarity | NPC470070 |
0.8409 | Intermediate Similarity | NPC6295 |
0.8409 | Intermediate Similarity | NPC19400 |
0.8409 | Intermediate Similarity | NPC107188 |
0.8409 | Intermediate Similarity | NPC473610 |
0.8409 | Intermediate Similarity | NPC473065 |
0.8409 | Intermediate Similarity | NPC107962 |
0.8409 | Intermediate Similarity | NPC473067 |
0.8409 | Intermediate Similarity | NPC473064 |
0.8409 | Intermediate Similarity | NPC473727 |
0.8409 | Intermediate Similarity | NPC305808 |
0.8409 | Intermediate Similarity | NPC206003 |
0.8409 | Intermediate Similarity | NPC211354 |
0.8409 | Intermediate Similarity | NPC474399 |
0.8409 | Intermediate Similarity | NPC475351 |
0.84 | Intermediate Similarity | NPC477820 |
0.8372 | Intermediate Similarity | NPC223143 |
0.8372 | Intermediate Similarity | NPC65550 |
0.8372 | Intermediate Similarity | NPC279329 |
0.8354 | Intermediate Similarity | NPC476233 |
0.8315 | Intermediate Similarity | NPC470864 |
0.8315 | Intermediate Similarity | NPC195297 |
0.8315 | Intermediate Similarity | NPC84111 |
0.8315 | Intermediate Similarity | NPC132080 |
0.8315 | Intermediate Similarity | NPC98018 |
0.8315 | Intermediate Similarity | NPC470863 |
0.8315 | Intermediate Similarity | NPC103616 |
0.8315 | Intermediate Similarity | NPC287483 |
0.8315 | Intermediate Similarity | NPC284104 |
0.8315 | Intermediate Similarity | NPC304011 |
0.8315 | Intermediate Similarity | NPC470866 |
0.8315 | Intermediate Similarity | NPC184617 |
0.8315 | Intermediate Similarity | NPC475643 |
0.8315 | Intermediate Similarity | NPC97700 |
0.8315 | Intermediate Similarity | NPC30856 |
0.8315 | Intermediate Similarity | NPC476510 |
0.8315 | Intermediate Similarity | NPC470865 |
0.8315 | Intermediate Similarity | NPC139271 |
0.8315 | Intermediate Similarity | NPC121453 |
0.8315 | Intermediate Similarity | NPC473601 |
0.8315 | Intermediate Similarity | NPC142264 |
0.8315 | Intermediate Similarity | NPC232037 |
0.8315 | Intermediate Similarity | NPC160426 |
0.8315 | Intermediate Similarity | NPC156377 |
0.8315 | Intermediate Similarity | NPC475625 |
0.8315 | Intermediate Similarity | NPC116756 |
0.8315 | Intermediate Similarity | NPC128572 |
0.8293 | Intermediate Similarity | NPC24556 |
0.8289 | Intermediate Similarity | NPC282454 |
0.8289 | Intermediate Similarity | NPC251201 |
0.8289 | Intermediate Similarity | NPC232925 |
0.8289 | Intermediate Similarity | NPC63588 |
0.8276 | Intermediate Similarity | NPC307167 |
0.8276 | Intermediate Similarity | NPC204881 |
0.8276 | Intermediate Similarity | NPC210759 |
0.8276 | Intermediate Similarity | NPC473830 |
0.8276 | Intermediate Similarity | NPC36372 |
0.8276 | Intermediate Similarity | NPC473637 |
0.8276 | Intermediate Similarity | NPC229801 |
0.8276 | Intermediate Similarity | NPC293609 |
0.8276 | Intermediate Similarity | NPC476668 |
0.8235 | Intermediate Similarity | NPC140446 |
0.8235 | Intermediate Similarity | NPC43912 |
0.8222 | Intermediate Similarity | NPC83137 |
0.8222 | Intermediate Similarity | NPC274200 |
0.8222 | Intermediate Similarity | NPC233649 |
0.8222 | Intermediate Similarity | NPC477222 |
0.8222 | Intermediate Similarity | NPC476112 |
0.8222 | Intermediate Similarity | NPC115165 |
0.8222 | Intermediate Similarity | NPC51520 |
0.8222 | Intermediate Similarity | NPC475207 |
0.8222 | Intermediate Similarity | NPC303069 |
0.8222 | Intermediate Similarity | NPC470862 |
0.8222 | Intermediate Similarity | NPC477223 |
0.8222 | Intermediate Similarity | NPC232611 |
0.8222 | Intermediate Similarity | NPC470028 |
0.8222 | Intermediate Similarity | NPC470861 |
0.8222 | Intermediate Similarity | NPC307534 |
0.8205 | Intermediate Similarity | NPC477508 |
0.8182 | Intermediate Similarity | NPC277774 |
0.8182 | Intermediate Similarity | NPC1340 |
0.8182 | Intermediate Similarity | NPC242419 |
0.8182 | Intermediate Similarity | NPC122083 |
0.8182 | Intermediate Similarity | NPC476669 |
0.8182 | Intermediate Similarity | NPC252182 |
0.8182 | Intermediate Similarity | NPC157422 |
0.8182 | Intermediate Similarity | NPC470071 |
0.8182 | Intermediate Similarity | NPC473726 |
0.8182 | Intermediate Similarity | NPC100586 |
0.8182 | Intermediate Similarity | NPC109457 |
0.8182 | Intermediate Similarity | NPC182740 |
0.8182 | Intermediate Similarity | NPC172838 |
0.8182 | Intermediate Similarity | NPC187471 |
0.8182 | Intermediate Similarity | NPC235126 |
0.8182 | Intermediate Similarity | NPC137004 |
0.8182 | Intermediate Similarity | NPC211845 |
0.8182 | Intermediate Similarity | NPC256104 |
0.8148 | Intermediate Similarity | NPC476176 |
0.8132 | Intermediate Similarity | NPC291548 |
0.8132 | Intermediate Similarity | NPC473518 |
0.8132 | Intermediate Similarity | NPC473638 |
0.8132 | Intermediate Similarity | NPC473616 |
0.8125 | Intermediate Similarity | NPC474574 |
0.8125 | Intermediate Similarity | NPC64081 |
0.8101 | Intermediate Similarity | NPC270306 |
0.8101 | Intermediate Similarity | NPC231680 |
0.8101 | Intermediate Similarity | NPC91387 |
0.8095 | Intermediate Similarity | NPC474156 |
0.809 | Intermediate Similarity | NPC473503 |
0.809 | Intermediate Similarity | NPC475325 |
0.809 | Intermediate Similarity | NPC309866 |
0.809 | Intermediate Similarity | NPC305418 |
0.8077 | Intermediate Similarity | NPC470610 |
0.8072 | Intermediate Similarity | NPC475388 |
0.8046 | Intermediate Similarity | NPC131466 |
0.8043 | Intermediate Similarity | NPC470030 |
0.8025 | Intermediate Similarity | NPC477577 |
0.8025 | Intermediate Similarity | NPC471045 |
0.8023 | Intermediate Similarity | NPC472396 |
0.8 | Intermediate Similarity | NPC469710 |
0.8 | Intermediate Similarity | NPC92196 |
0.8 | Intermediate Similarity | NPC44122 |
0.8 | Intermediate Similarity | NPC21897 |
0.7976 | Intermediate Similarity | NPC474284 |
0.7976 | Intermediate Similarity | NPC475820 |
0.7976 | Intermediate Similarity | NPC213737 |
0.7976 | Intermediate Similarity | NPC474346 |
0.7976 | Intermediate Similarity | NPC474253 |
0.7975 | Intermediate Similarity | NPC48795 |
0.7975 | Intermediate Similarity | NPC304499 |
0.7973 | Intermediate Similarity | NPC167995 |
0.7973 | Intermediate Similarity | NPC281540 |
0.7973 | Intermediate Similarity | NPC118937 |
0.7973 | Intermediate Similarity | NPC159654 |
0.7957 | Intermediate Similarity | NPC475574 |
0.7957 | Intermediate Similarity | NPC476512 |
0.7957 | Intermediate Similarity | NPC472081 |
0.7957 | Intermediate Similarity | NPC108227 |
0.7957 | Intermediate Similarity | NPC477225 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC7479 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
1.0 | High Similarity | NPD6928 | Phase 2 |
0.8605 | High Similarity | NPD8171 | Discontinued |
0.8202 | Intermediate Similarity | NPD7991 | Discontinued |
0.7708 | Intermediate Similarity | NPD8170 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD4787 | Phase 1 |
0.725 | Intermediate Similarity | NPD4267 | Clinical (unspecified phase) |
0.7176 | Intermediate Similarity | NPD6118 | Approved |
0.7176 | Intermediate Similarity | NPD6115 | Approved |
0.7176 | Intermediate Similarity | NPD6114 | Approved |
0.7176 | Intermediate Similarity | NPD6697 | Approved |
0.7108 | Intermediate Similarity | NPD6113 | Clinical (unspecified phase) |
0.7073 | Intermediate Similarity | NPD4808 | Clinical (unspecified phase) |
0.7073 | Intermediate Similarity | NPD4809 | Clinical (unspecified phase) |
0.7059 | Intermediate Similarity | NPD6116 | Phase 1 |
0.6951 | Remote Similarity | NPD4244 | Approved |
0.6951 | Remote Similarity | NPD4245 | Approved |
0.6941 | Remote Similarity | NPD6117 | Approved |
0.6829 | Remote Similarity | NPD3698 | Phase 2 |
0.6829 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6829 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6824 | Remote Similarity | NPD3703 | Phase 2 |
0.6824 | Remote Similarity | NPD3702 | Approved |
0.6706 | Remote Similarity | NPD1810 | Approved |
0.6706 | Remote Similarity | NPD1811 | Approved |
0.6697 | Remote Similarity | NPD7328 | Approved |
0.6697 | Remote Similarity | NPD7327 | Approved |
0.6667 | Remote Similarity | NPD5777 | Approved |
0.6636 | Remote Similarity | NPD7516 | Approved |
0.6629 | Remote Similarity | NPD7525 | Registered |
0.6577 | Remote Similarity | NPD8294 | Approved |
0.6577 | Remote Similarity | NPD8377 | Approved |
0.6548 | Remote Similarity | NPD4789 | Approved |
0.6538 | Remote Similarity | NPD6412 | Phase 2 |
0.6518 | Remote Similarity | NPD8033 | Approved |
0.6518 | Remote Similarity | NPD8380 | Approved |
0.6518 | Remote Similarity | NPD8379 | Approved |
0.6518 | Remote Similarity | NPD8296 | Approved |
0.6518 | Remote Similarity | NPD8335 | Approved |
0.6518 | Remote Similarity | NPD8378 | Approved |
0.6506 | Remote Similarity | NPD5361 | Clinical (unspecified phase) |
0.6506 | Remote Similarity | NPD5360 | Phase 3 |
0.6481 | Remote Similarity | NPD8133 | Approved |
0.6452 | Remote Similarity | NPD7520 | Clinical (unspecified phase) |
0.6392 | Remote Similarity | NPD8034 | Phase 2 |
0.6392 | Remote Similarity | NPD8035 | Phase 2 |
0.6364 | Remote Similarity | NPD6940 | Discontinued |
0.6364 | Remote Similarity | NPD3701 | Clinical (unspecified phase) |
0.6353 | Remote Similarity | NPD2254 | Approved |
0.6353 | Remote Similarity | NPD2686 | Approved |
0.6353 | Remote Similarity | NPD2687 | Approved |
0.6341 | Remote Similarity | NPD3171 | Clinical (unspecified phase) |
0.6337 | Remote Similarity | NPD7638 | Approved |
0.6321 | Remote Similarity | NPD8174 | Phase 2 |
0.6293 | Remote Similarity | NPD7507 | Approved |
0.6283 | Remote Similarity | NPD6054 | Approved |
0.6283 | Remote Similarity | NPD6059 | Approved |
0.6275 | Remote Similarity | NPD7639 | Approved |
0.6275 | Remote Similarity | NPD7640 | Approved |
0.6264 | Remote Similarity | NPD4748 | Discontinued |
0.625 | Remote Similarity | NPD7339 | Approved |
0.625 | Remote Similarity | NPD6942 | Approved |
0.6222 | Remote Similarity | NPD3671 | Phase 1 |
0.622 | Remote Similarity | NPD371 | Approved |
0.6211 | Remote Similarity | NPD8308 | Discontinued |
0.6186 | Remote Similarity | NPD7736 | Approved |
0.6174 | Remote Similarity | NPD6370 | Approved |
0.6163 | Remote Similarity | NPD7532 | Clinical (unspecified phase) |
0.6154 | Remote Similarity | NPD7645 | Phase 2 |
0.6154 | Remote Similarity | NPD7632 | Discontinued |
0.6146 | Remote Similarity | NPD4751 | Clinical (unspecified phase) |
0.6134 | Remote Similarity | NPD7319 | Approved |
0.6122 | Remote Similarity | NPD6701 | Clinical (unspecified phase) |
0.6122 | Remote Similarity | NPD6700 | Approved |
0.6118 | Remote Similarity | NPD6705 | Phase 1 |
0.6092 | Remote Similarity | NPD4758 | Discontinued |
0.6092 | Remote Similarity | NPD6081 | Approved |
0.6087 | Remote Similarity | NPD6015 | Approved |
0.6087 | Remote Similarity | NPD6016 | Approved |
0.6087 | Remote Similarity | NPD7503 | Approved |
0.6071 | Remote Similarity | NPD4224 | Phase 2 |
0.6068 | Remote Similarity | NPD7492 | Approved |
0.6064 | Remote Similarity | NPD3670 | Clinical (unspecified phase) |
0.6064 | Remote Similarity | NPD4788 | Approved |
0.6064 | Remote Similarity | NPD3669 | Approved |
0.6061 | Remote Similarity | NPD6703 | Approved |
0.6061 | Remote Similarity | NPD6702 | Approved |
0.6034 | Remote Similarity | NPD5988 | Approved |
0.6017 | Remote Similarity | NPD6616 | Approved |
0.6 | Remote Similarity | NPD7338 | Clinical (unspecified phase) |
0.5983 | Remote Similarity | NPD6067 | Discontinued |
0.5966 | Remote Similarity | NPD8293 | Discontinued |
0.5966 | Remote Similarity | NPD7078 | Approved |
0.5963 | Remote Similarity | NPD8132 | Clinical (unspecified phase) |
0.5946 | Remote Similarity | NPD6882 | Approved |
0.5926 | Remote Similarity | NPD7646 | Clinical (unspecified phase) |
0.5917 | Remote Similarity | NPD6033 | Approved |
0.5909 | Remote Similarity | NPD4243 | Approved |
0.5905 | Remote Similarity | NPD1700 | Approved |
0.5895 | Remote Similarity | NPD6695 | Phase 3 |
0.5877 | Remote Similarity | NPD6009 | Approved |
0.5872 | Remote Similarity | NPD7320 | Approved |
0.587 | Remote Similarity | NPD4238 | Approved |
0.587 | Remote Similarity | NPD4802 | Phase 2 |
0.587 | Remote Similarity | NPD5364 | Discontinued |
0.5854 | Remote Similarity | NPD8449 | Approved |
0.5842 | Remote Similarity | NPD4202 | Approved |
0.5842 | Remote Similarity | NPD6399 | Phase 3 |
0.5833 | Remote Similarity | NPD6675 | Approved |
0.5833 | Remote Similarity | NPD6008 | Approved |
0.5833 | Remote Similarity | NPD5739 | Approved |
0.5833 | Remote Similarity | NPD7128 | Approved |
0.5833 | Remote Similarity | NPD4786 | Approved |
0.5833 | Remote Similarity | NPD6402 | Approved |
0.581 | Remote Similarity | NPD8418 | Phase 2 |
0.5806 | Remote Similarity | NPD8450 | Suspended |
0.5806 | Remote Similarity | NPD6929 | Approved |
0.5789 | Remote Similarity | NPD7754 | Approved |
0.5789 | Remote Similarity | NPD7755 | Approved |
0.5778 | Remote Similarity | NPD6926 | Approved |
0.5778 | Remote Similarity | NPD6924 | Approved |
0.5778 | Remote Similarity | NPD4785 | Approved |
0.5778 | Remote Similarity | NPD4784 | Approved |
0.5758 | Remote Similarity | NPD7513 | Clinical (unspecified phase) |
0.5745 | Remote Similarity | NPD6931 | Approved |
0.5745 | Remote Similarity | NPD6930 | Phase 2 |
0.5739 | Remote Similarity | NPD8295 | Clinical (unspecified phase) |
0.5727 | Remote Similarity | NPD6899 | Approved |
0.5727 | Remote Similarity | NPD6881 | Approved |
0.57 | Remote Similarity | NPD5328 | Approved |
0.5688 | Remote Similarity | NPD6920 | Discontinued |
0.5676 | Remote Similarity | NPD6373 | Approved |
0.5676 | Remote Similarity | NPD6372 | Approved |
0.567 | Remote Similarity | NPD3133 | Approved |
0.567 | Remote Similarity | NPD3665 | Phase 1 |
0.567 | Remote Similarity | NPD3666 | Approved |
0.5657 | Remote Similarity | NPD7750 | Discontinued |
0.5657 | Remote Similarity | NPD7524 | Approved |
0.5652 | Remote Similarity | NPD6933 | Approved |
0.5636 | Remote Similarity | NPD5697 | Approved |
0.5636 | Remote Similarity | NPD5701 | Approved |
0.5625 | Remote Similarity | NPD6883 | Approved |
0.5625 | Remote Similarity | NPD7290 | Approved |
0.5625 | Remote Similarity | NPD7102 | Approved |
0.5625 | Remote Similarity | NPD3667 | Approved |
0.5619 | Remote Similarity | NPD4755 | Approved |
0.5619 | Remote Similarity | NPD6084 | Phase 2 |
0.5619 | Remote Similarity | NPD6083 | Phase 2 |
0.5614 | Remote Similarity | NPD4632 | Approved |
0.56 | Remote Similarity | NPD385 | Approved |
0.56 | Remote Similarity | NPD384 | Approved |
0.56 | Remote Similarity | NPD6903 | 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.