Molecular Weight:   | 584.39 |
Volume:   | 598.358 |
LogP:   | 3.749 |
LogD:   | 3.888 |
LogS:   | -3.039 |
# Rotatable Bonds:   | 8 |
TPSA:   | 160.07 |
# H-Bond Aceptor:   | 9 |
# H-Bond Donor:   | 7 |
# Rings:   | 5 |
# Heavy Atoms:   | 9 |
QED Drug-Likeness Score:   | 0.226 |
Synthetic Accessibility Score:   | 5.418 |
Fsp3:   | 1.0 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.402 |
MDCK Permeability:   | 8.377791527891532e-05 |
Pgp-inhibitor:   | 0.555 |
Pgp-substrate:   | 0.954 |
Human Intestinal Absorption (HIA):   | 0.494 |
20% Bioavailability (F20%):   | 0.34 |
30% Bioavailability (F30%):   | 0.988 |
Blood-Brain-Barrier Penetration (BBB):   | 0.015 |
Plasma Protein Binding (PPB):   | 88.5633773803711% |
Volume Distribution (VD):   | 0.494 |
Pgp-substrate:   | 5.065638542175293% |
CYP1A2-inhibitor:   | 0.014 |
CYP1A2-substrate:   | 0.081 |
CYP2C19-inhibitor:   | 0.003 |
CYP2C19-substrate:   | 0.67 |
CYP2C9-inhibitor:   | 0.008 |
CYP2C9-substrate:   | 0.061 |
CYP2D6-inhibitor:   | 0.0 |
CYP2D6-substrate:   | 0.075 |
CYP3A4-inhibitor:   | 0.02 |
CYP3A4-substrate:   | 0.14 |
Clearance (CL):   | 1.919 |
Half-life (T1/2):   | 0.571 |
hERG Blockers:   | 0.606 |
Human Hepatotoxicity (H-HT):   | 0.153 |
Drug-inuced Liver Injury (DILI):   | 0.174 |
AMES Toxicity:   | 0.07 |
Rat Oral Acute Toxicity:   | 0.044 |
Maximum Recommended Daily Dose:   | 0.007 |
Skin Sensitization:   | 0.836 |
Carcinogencity:   | 0.032 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.019 |
Respiratory Toxicity:   | 0.929 |
Natural Product ID:   | NPC208198 |
Common Name*:   | Voleneol |
IUPAC Name:   | (1S,2S,4aR,5R,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalene-1,5-diol |
Synonyms:   | |
Standard InCHIKey:   | WKKJGHCXVKEJNU-QRTUWBSPSA-N |
Standard InCHI:   | InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4)12(16)6-5-10(3)13(15)14(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 |
SMILES:   | C=C1CC[C@H]([C@]2([C@H]1[C@@H](O)[C@@H](CC2)C(C)C)C)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL461399 |
PubChem CID:   |
14137570 |
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 |
---|---|---|---|---|---|---|---|---|
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1007/s11418-006-0112-9] |
NPO25111 | Streptomyces tanashiensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | DOI[10.1016/S0040-4039(01)84249-0] |
NPO19965 | Helenium alternifolium | Species | Asteraceae | Eukaryota | n.a. | aerial part | n.a. | DOI[10.1021/jo01271a036] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1021/np50053a043] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.5897/JMPR.9000078] |
NPO21850 | Paeonia delavayi | Species | Paeoniaceae | Eukaryota | n.a. | root | n.a. |
PMID[10945272] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[11374955] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | flower | n.a. |
PMID[12130858] |
NPO23006 | Moringa stenopetala | Species | Moringaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12709911] |
NPO22051 | Litsea verticillata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12762792] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[12880307] |
NPO23495 | Millettia griffoniana | Species | Fabaceae | Eukaryota | Root barks | n.a. | n.a. |
PMID[14510620] |
NPO22820 | Sarcophyton glaucum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15332846] |
NPO24121 | Vernoniopsis caudata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[15921436] |
NPO20815 | Lindera fruticosa | Species | Lauraceae | Eukaryota | roots | n.a. | n.a. |
PMID[16724860] |
NPO22820 | Sarcophyton glaucum | Species | Alcyoniidae | Eukaryota | n.a. | Amami Oshima, Kagoshima Prefecture, Japan | n.a. |
PMID[16933862] |
NPO23881 | Erylus formosus | Species | Geodiidae | Eukaryota | n.a. | Caribbean | n.a. |
PMID[17315957] |
NPO15568 | Nephthea elongata | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17473464] |
NPO15568 | Nephthea elongata | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17541187] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[17663584] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[18186611] |
NPO21803 | Gentianopsis paludosa | Species | Gentianaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[19107824] |
NPO22820 | Sarcophyton glaucum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19331379] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19481938] |
NPO21128 | Porella navicularis | Species | Porellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21384863] |
NPO28005.2 | Panax japonicus var. major (burk.) wu et feng | Varieties | Araliaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[21417387] |
NPO28005.2 | Panax japonicus var. major (burk.) wu et feng | Varieties | Araliaceae | Eukaryota | n.a. | root | n.a. |
PMID[21417387] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21504145] |
NPO22820 | Sarcophyton glaucum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21563811] |
NPO20835 | Medicago truncatula | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[21615146] |
NPO9033 | Anthyllis hermanniae | Species | Fabaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[21861458] |
NPO21278 | Lysimachia clethroides | Species | Primulaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[21928797] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22032651] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[22032651] |
NPO23270 | Neolitsea daibuensis | Species | Lauraceae | Eukaryota | n.a. | root | n.a. |
PMID[22148193] |
NPO791 | Laburnum anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23022271] |
NPO17376 | Bacillus amyloliquefaciens | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[23265519] |
NPO21850 | Paeonia delavayi | Species | Paeoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23497864] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | flower buds | Thailand | n.a. |
PMID[24601675] |
NPO17376 | Bacillus amyloliquefaciens | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[24698790] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26099993] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | Steamed Roots | n.a. | n.a. |
PMID[26200131] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26509914] |
NPO17376 | Bacillus amyloliquefaciens | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27934031] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[28156114] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28294615] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29400471] |
NPO22372 | Callicarpa bodinieri | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29578342] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | Aerial Parts | n.a. | n.a. |
PMID[30726671] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31291099] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6387056] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8277309] |
NPO14240 | Justicia ghiesbreghtiana | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9748395] |
NPO21803 | Gentianopsis paludosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO21343 | Eupatorium fortunei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO791 | Laburnum anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21850 | Paeonia delavayi | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20362 | Ruta montana | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21221 | Trapa bispinosa | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22051 | Litsea verticillata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24245 | Artemisia tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28005.2 | Panax japonicus var. major (burk.) wu et feng | Varieties | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22722 | Ranunculus japonicus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21787 | Betula pubescens | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO24245 | Artemisia tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23495 | Millettia griffoniana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21278 | Lysimachia clethroides | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO60 | Neoshirakia japonica | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21803 | Gentianopsis paludosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15763 | Huperzia lucidula | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21221 | Trapa bispinosa | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15478 | Senna sophera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20362 | Ruta montana | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22438 | Asclepias speciosa | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21787 | Betula pubescens | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21343 | Eupatorium fortunei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21413 | Armillaria tabescens | Species | Physalacriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21850 | Paeonia delavayi | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO791 | Laburnum anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22722 | Ranunculus japonicus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22051 | Litsea verticillata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22051 | Litsea verticillata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21803 | Gentianopsis paludosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21221 | Trapa bispinosa | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20362 | Ruta montana | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28005.2 | Panax japonicus var. major (burk.) wu et feng | Varieties | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21343 | Eupatorium fortunei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO791 | Laburnum anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5043 | Eria japonica | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20583 | Phaulopsis imbricata | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5456 | Juniperus drupacea | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9632 | Annona reticulata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21032 | Manilkara hexandra | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20896 | Mimosa tenuiflora | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22953 | Eupatorium pauciflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21850 | Paeonia delavayi | Species | Paeoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4048 | Inga longispica | Species | Oecophoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20936 | Arecastrum romanzoffianum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10278 | Lycopodium verticillatum | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20088 | Piper sintenense | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21413 | Armillaria tabescens | Species | Physalacriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21343 | Eupatorium fortunei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23603 | Garcinia thwaitesii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21720 | Talaromyces variabilis | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2616 | Piptocarpha chontalensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24127 | Geranium caespitosum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21158 | Viburnum fur | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15568 | Nephthea elongata | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23270 | Neolitsea daibuensis | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20967 | Doriopsilla albopunctata | Species | Dendrodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO791 | Laburnum anagyroides | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22571 | Cystosphaera jacquinotii | Species | Seirococcaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8115 | Polyopes affinis | Species | Halymeniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3898 | Cryptocarya velutinosa | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23445 | Vernonia triflosculosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27929 | Aphanamixis polystachya | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13409 | Crocus asturicus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15763 | Huperzia lucidula | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22051 | Litsea verticillata | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15812 | Staurogyne merguensis | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18123 | Dichapetalum madagascariense | Species | Dichapetalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17668 | Artemisia gmelinii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7822.1 | Eucalyptus globulus subsp. bicostata | Subspecies | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20815 | Lindera fruticosa | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18589 | Allopora californica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7100 | Cynanchum sibiricum | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22032 | Pelargonium tomentosum | Species | Geraniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22499 | Corydalis flabellata | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24214 | Axinella tenuidigitata | Species | Axinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20771 | Thalictrum fortunei | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26325 | Annulusmagnus triseptatus | Species | Annulatascaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9033 | Anthyllis hermanniae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19778 | Streptomyces flaveus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1815 | Breonia chinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19258 | Empleurum serrulatum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13388 | Lithophyllum incrustans | Species | Corallinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24245 | Artemisia tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28103 | Erica carnea | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20226 | Artemisia filatovae | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10605 | Tristania conferta | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21221 | Trapa bispinosa | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26589 | Artemisia annua L. | Strain | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20522 | Pyura sacciformis | Species | Pyuridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9704 | Sonneratia caseolaris | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8934 | Gypsophila perfoliata | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23279 | Guapira graciliflora | Species | Nyctaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21683 | Selaginella lepidophylla | Species | Selaginellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23948 | Serratia plymuthica | Species | Yersiniaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21278 | Lysimachia clethroides | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11843 | Stephania zippeliana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14448 | Laurencia venusta | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21128 | Porella navicularis | Species | Porellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12091 | Martensia denticulata | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22794 | Mycale laevis | Species | Mycalidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16803 | Libanothamnus occultus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22048 | Pteris palmiformis | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22691 | Mentha cardiaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12565 | Hypericum polyanthemum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9348 | Cananga odorata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO208 | Tersonia brevipes | Species | Gyrostemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22372 | Callicarpa bodinieri | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23384 | Rhodiola semenovii | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24409 | Evasterias troschelii | Species | Asteriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23914 | Psychotria colorata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20362 | Ruta montana | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1257 | Distephanus angulifolius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22258 | Chrysanthemum indicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27733 | Rosa hybrid cultivar | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11190 | Veronica polita | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24411 | Pentaspadon motleyi | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20203 | Syringa komarowi | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21654 | Cyerce cristallina | Species | Caliphyllidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23158 | Penicillium carminoviolaceum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23006 | Moringa stenopetala | Species | Moringaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO60 | Neoshirakia japonica | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21089 | Mourera fluviatilis | Species | Podostemaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22713 | Aquilegia flabellata | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO526 | Salvia sessei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20021 | Physcia aegialita | Species | Physciaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20261 | Teucrium trifidum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24776 | Euryops jacksonii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9532 | Vernonia cistifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21787 | Betula pubescens | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20381 | Echites hirsuta | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23676 | Fleroya rubrostipulata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23843 | Clerodendrum grayi | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23881 | Erylus formosus | Species | Geodiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21803 | Gentianopsis paludosa | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19965 | Helenium alternifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21599 | Ricciocarpos natans | Species | Ricciaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10922 | Pentaclethra macrophylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22698 | Achillea pannonica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27489 | Alloascoidea hylecoeti | Species | Alloascoideaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10638 | Plectranthus myrianthus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4478 | Parmelia pseudoreticulata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15478 | Senna sophera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24121 | Vernoniopsis caudata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16184 | Asclepias asperula | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20835 | Medicago truncatula | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12807 | Citrus aurantiifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22308 | Stevia satureiaefolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21891 | Panax notoginseng | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12205 | Eucalyptus apodophylla | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22820 | Sarcophyton glaucum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20457 | Spirastrella inconstans | Species | Spirastrellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23376 | Genista aetnensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14240 | Justicia ghiesbreghtiana | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24560 | Ricinus communis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20707 | Stillingia sanguinolenta | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25111 | Streptomyces tanashiensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22887 | Scutellaria violacea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3873 | Crotalaria candicans | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19891 | Diospyros crassiflora | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21725 | Uncaria glabrata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19712 | Heliocidaris crassispina | Species | Echinometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9319 | Pterocaulon virgatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12041 | Parmelia barbata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21121 | Ips japonicus | Species | Curculionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22722 | Ranunculus japonicus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22113 | Anthocercis genistoides | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22438 | Asclepias speciosa | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10308 | Clerodendrum brachyanthum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6811 | Lecanora rupicola | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11576 | Glycosmis macrophylla | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17376 | Bacillus amyloliquefaciens | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10950 | Usnea magellanica | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23495 | Millettia griffoniana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6289 | Ceropegia dichotoma | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22756 | Epimedium versicolor | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16971 | Sparassis crispa | Species | Sparassidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24086 | Pinus virginiana | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19955 | Achillea abrotanoides | Species | Asteraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT24 | Organism | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Inhibition | = | 39.0 | % | PMID[509813] |
NPT2 | Others | Unspecified | Inhibition | = | 42.3 | % | PMID[509814] | |
NPT2 | Others | Unspecified | Inhibition | = | 39.7 | % | PMID[509814] | |
NPT2 | Others | Unspecified | Inhibition | = | 53.8 | % | PMID[509814] | |
NPT2 | Others | Unspecified | Inhibition | = | 54.7 | % | PMID[509814] | |
NPT2 | Others | Unspecified | Inhibition | = | 59.2 | % | PMID[509814] | |
NPT2 | Others | Unspecified | Inhibition | = | 8.4 | % | PMID[509814] | |
NPT27 | Others | Unspecified | Activity | > | 74.5 | % | PMID[509814] |
☑ 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 NPC208198 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 | NPC282619 |
1.0 | High Similarity | NPC172613 |
1.0 | High Similarity | NPC2728 |
1.0 | High Similarity | NPC60837 |
1.0 | High Similarity | NPC11555 |
0.9508 | High Similarity | NPC144650 |
0.9508 | High Similarity | NPC101128 |
0.9365 | High Similarity | NPC185874 |
0.9365 | High Similarity | NPC139207 |
0.9206 | High Similarity | NPC473929 |
0.9062 | High Similarity | NPC253303 |
0.9062 | High Similarity | NPC269077 |
0.9048 | High Similarity | NPC258595 |
0.8955 | High Similarity | NPC95165 |
0.8939 | High Similarity | NPC92801 |
0.8923 | High Similarity | NPC276616 |
0.8923 | High Similarity | NPC244790 |
0.8889 | High Similarity | NPC68656 |
0.8689 | High Similarity | NPC189290 |
0.8689 | High Similarity | NPC474769 |
0.8657 | High Similarity | NPC283316 |
0.8636 | High Similarity | NPC245795 |
0.8615 | High Similarity | NPC475897 |
0.8529 | High Similarity | NPC167706 |
0.8529 | High Similarity | NPC164022 |
0.8507 | High Similarity | NPC234511 |
0.85 | High Similarity | NPC67508 |
0.85 | High Similarity | NPC84824 |
0.8429 | Intermediate Similarity | NPC291503 |
0.8429 | Intermediate Similarity | NPC3403 |
0.8406 | Intermediate Similarity | NPC211009 |
0.8382 | Intermediate Similarity | NPC45296 |
0.8361 | Intermediate Similarity | NPC264779 |
0.8358 | Intermediate Similarity | NPC266578 |
0.831 | Intermediate Similarity | NPC14112 |
0.831 | Intermediate Similarity | NPC86305 |
0.831 | Intermediate Similarity | NPC63958 |
0.8308 | Intermediate Similarity | NPC219940 |
0.8286 | Intermediate Similarity | NPC308440 |
0.8286 | Intermediate Similarity | NPC472503 |
0.8286 | Intermediate Similarity | NPC477138 |
0.8286 | Intermediate Similarity | NPC243342 |
0.8261 | Intermediate Similarity | NPC301226 |
0.8261 | Intermediate Similarity | NPC242001 |
0.8261 | Intermediate Similarity | NPC111234 |
0.8235 | Intermediate Similarity | NPC9942 |
0.8235 | Intermediate Similarity | NPC210323 |
0.8219 | Intermediate Similarity | NPC5604 |
0.8194 | Intermediate Similarity | NPC471798 |
0.8194 | Intermediate Similarity | NPC130136 |
0.8194 | Intermediate Similarity | NPC138502 |
0.8194 | Intermediate Similarity | NPC91594 |
0.8182 | Intermediate Similarity | NPC300442 |
0.8169 | Intermediate Similarity | NPC231256 |
0.8169 | Intermediate Similarity | NPC185536 |
0.8169 | Intermediate Similarity | NPC230704 |
0.8169 | Intermediate Similarity | NPC240235 |
0.8169 | Intermediate Similarity | NPC104387 |
0.8169 | Intermediate Similarity | NPC70982 |
0.8169 | Intermediate Similarity | NPC212879 |
0.8169 | Intermediate Similarity | NPC178383 |
0.8169 | Intermediate Similarity | NPC477923 |
0.8169 | Intermediate Similarity | NPC144075 |
0.8169 | Intermediate Similarity | NPC66566 |
0.8143 | Intermediate Similarity | NPC182717 |
0.8143 | Intermediate Similarity | NPC68443 |
0.8143 | Intermediate Similarity | NPC471799 |
0.8116 | Intermediate Similarity | NPC145498 |
0.8108 | Intermediate Similarity | NPC78545 |
0.8108 | Intermediate Similarity | NPC71535 |
0.8108 | Intermediate Similarity | NPC47149 |
0.8088 | Intermediate Similarity | NPC208999 |
0.8088 | Intermediate Similarity | NPC2648 |
0.8082 | Intermediate Similarity | NPC301707 |
0.8082 | Intermediate Similarity | NPC244385 |
0.8082 | Intermediate Similarity | NPC474989 |
0.8082 | Intermediate Similarity | NPC138621 |
0.8082 | Intermediate Similarity | NPC477817 |
0.8082 | Intermediate Similarity | NPC472502 |
0.8082 | Intermediate Similarity | NPC22955 |
0.8082 | Intermediate Similarity | NPC99168 |
0.8082 | Intermediate Similarity | NPC475 |
0.8082 | Intermediate Similarity | NPC477819 |
0.8082 | Intermediate Similarity | NPC300499 |
0.8082 | Intermediate Similarity | NPC470396 |
0.8082 | Intermediate Similarity | NPC6978 |
0.8082 | Intermediate Similarity | NPC167037 |
0.806 | Intermediate Similarity | NPC476406 |
0.8056 | Intermediate Similarity | NPC93662 |
0.8056 | Intermediate Similarity | NPC278091 |
0.8056 | Intermediate Similarity | NPC91573 |
0.8056 | Intermediate Similarity | NPC106432 |
0.8056 | Intermediate Similarity | NPC477925 |
0.8056 | Intermediate Similarity | NPC38141 |
0.8056 | Intermediate Similarity | NPC265588 |
0.8056 | Intermediate Similarity | NPC274079 |
0.8056 | Intermediate Similarity | NPC78067 |
0.803 | Intermediate Similarity | NPC225415 |
0.8028 | Intermediate Similarity | NPC100334 |
0.8028 | Intermediate Similarity | NPC25511 |
0.8028 | Intermediate Similarity | NPC201048 |
0.8028 | Intermediate Similarity | NPC62657 |
0.8028 | Intermediate Similarity | NPC49168 |
0.8028 | Intermediate Similarity | NPC254509 |
0.8028 | Intermediate Similarity | NPC471797 |
0.8028 | Intermediate Similarity | NPC91858 |
0.8028 | Intermediate Similarity | NPC192638 |
0.8028 | Intermediate Similarity | NPC145552 |
0.8028 | Intermediate Similarity | NPC196358 |
0.8028 | Intermediate Similarity | NPC5046 |
0.8028 | Intermediate Similarity | NPC476366 |
0.8 | Intermediate Similarity | NPC477792 |
0.8 | Intermediate Similarity | NPC157655 |
0.8 | Intermediate Similarity | NPC209318 |
0.8 | Intermediate Similarity | NPC223330 |
0.8 | Intermediate Similarity | NPC476646 |
0.8 | Intermediate Similarity | NPC23954 |
0.8 | Intermediate Similarity | NPC242992 |
0.7973 | Intermediate Similarity | NPC472463 |
0.7973 | Intermediate Similarity | NPC53744 |
0.7973 | Intermediate Similarity | NPC80530 |
0.7973 | Intermediate Similarity | NPC24504 |
0.7973 | Intermediate Similarity | NPC470429 |
0.7973 | Intermediate Similarity | NPC291379 |
0.7973 | Intermediate Similarity | NPC273410 |
0.7945 | Intermediate Similarity | NPC260301 |
0.7945 | Intermediate Similarity | NPC202540 |
0.7945 | Intermediate Similarity | NPC331618 |
0.7945 | Intermediate Similarity | NPC119355 |
0.7945 | Intermediate Similarity | NPC90979 |
0.7945 | Intermediate Similarity | NPC157996 |
0.7945 | Intermediate Similarity | NPC34177 |
0.7945 | Intermediate Similarity | NPC477924 |
0.7945 | Intermediate Similarity | NPC40394 |
0.7945 | Intermediate Similarity | NPC248830 |
0.7945 | Intermediate Similarity | NPC212241 |
0.7945 | Intermediate Similarity | NPC470711 |
0.7945 | Intermediate Similarity | NPC470758 |
0.7945 | Intermediate Similarity | NPC307336 |
0.7945 | Intermediate Similarity | NPC257191 |
0.7945 | Intermediate Similarity | NPC101475 |
0.7945 | Intermediate Similarity | NPC472805 |
0.7937 | Intermediate Similarity | NPC236588 |
0.7917 | Intermediate Similarity | NPC200243 |
0.7917 | Intermediate Similarity | NPC32832 |
0.791 | Intermediate Similarity | NPC27243 |
0.791 | Intermediate Similarity | NPC64123 |
0.791 | Intermediate Similarity | NPC476737 |
0.7887 | Intermediate Similarity | NPC265485 |
0.7887 | Intermediate Similarity | NPC474140 |
0.7887 | Intermediate Similarity | NPC472506 |
0.7887 | Intermediate Similarity | NPC195489 |
0.7887 | Intermediate Similarity | NPC220939 |
0.7867 | Intermediate Similarity | NPC102253 |
0.7867 | Intermediate Similarity | NPC322313 |
0.7867 | Intermediate Similarity | NPC287749 |
0.7867 | Intermediate Similarity | NPC475679 |
0.7867 | Intermediate Similarity | NPC236237 |
0.7867 | Intermediate Similarity | NPC96362 |
0.7857 | Intermediate Similarity | NPC34834 |
0.7838 | Intermediate Similarity | NPC472342 |
0.7838 | Intermediate Similarity | NPC196753 |
0.7838 | Intermediate Similarity | NPC285761 |
0.7838 | Intermediate Similarity | NPC472501 |
0.7838 | Intermediate Similarity | NPC102708 |
0.7838 | Intermediate Similarity | NPC230295 |
0.7838 | Intermediate Similarity | NPC275910 |
0.7838 | Intermediate Similarity | NPC31828 |
0.7838 | Intermediate Similarity | NPC158662 |
0.7838 | Intermediate Similarity | NPC98386 |
0.7838 | Intermediate Similarity | NPC472499 |
0.7838 | Intermediate Similarity | NPC42853 |
0.7838 | Intermediate Similarity | NPC253807 |
0.7838 | Intermediate Similarity | NPC472500 |
0.7826 | Intermediate Similarity | NPC96484 |
0.7826 | Intermediate Similarity | NPC471238 |
0.7808 | Intermediate Similarity | NPC96319 |
0.7808 | Intermediate Similarity | NPC265328 |
0.7808 | Intermediate Similarity | NPC321016 |
0.7808 | Intermediate Similarity | NPC240604 |
0.7808 | Intermediate Similarity | NPC189883 |
0.7808 | Intermediate Similarity | NPC106364 |
0.7808 | Intermediate Similarity | NPC290598 |
0.7808 | Intermediate Similarity | NPC321381 |
0.7808 | Intermediate Similarity | NPC122418 |
0.7808 | Intermediate Similarity | NPC300324 |
0.7808 | Intermediate Similarity | NPC120098 |
0.7808 | Intermediate Similarity | NPC27765 |
0.7808 | Intermediate Similarity | NPC107059 |
0.7808 | Intermediate Similarity | NPC73875 |
0.7808 | Intermediate Similarity | NPC470766 |
0.7808 | Intermediate Similarity | NPC470749 |
0.7808 | Intermediate Similarity | NPC237460 |
0.7808 | Intermediate Similarity | NPC30590 |
0.7794 | Intermediate Similarity | NPC202017 |
0.7792 | Intermediate Similarity | NPC232023 |
0.7778 | Intermediate Similarity | NPC39068 |
0.7778 | Intermediate Similarity | NPC306727 |
0.7778 | Intermediate Similarity | NPC476736 |
0.7763 | Intermediate Similarity | NPC474531 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC208198 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 |
---|---|---|---|
0.7867 | Intermediate Similarity | NPD7525 | Registered |
0.7808 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7733 | Intermediate Similarity | NPD7645 | Phase 2 |
0.7671 | Intermediate Similarity | NPD6942 | Approved |
0.7671 | Intermediate Similarity | NPD7339 | Approved |
0.7534 | Intermediate Similarity | NPD6924 | Approved |
0.7534 | Intermediate Similarity | NPD6926 | Approved |
0.7403 | Intermediate Similarity | NPD7509 | Discontinued |
0.7333 | Intermediate Similarity | NPD6933 | Approved |
0.7222 | Intermediate Similarity | NPD6923 | Approved |
0.7222 | Intermediate Similarity | NPD6922 | Approved |
0.7215 | Intermediate Similarity | NPD3667 | Approved |
0.7167 | Intermediate Similarity | NPD385 | Approved |
0.7167 | Intermediate Similarity | NPD384 | Approved |
0.716 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.7123 | Intermediate Similarity | NPD7144 | Approved |
0.7123 | Intermediate Similarity | NPD7143 | Approved |
0.7073 | Intermediate Similarity | NPD3618 | Phase 1 |
0.7051 | Intermediate Similarity | NPD6929 | Approved |
0.7037 | Intermediate Similarity | NPD4786 | Approved |
0.7027 | Intermediate Similarity | NPD7151 | Approved |
0.7027 | Intermediate Similarity | NPD7152 | Approved |
0.7027 | Intermediate Similarity | NPD7150 | Approved |
0.6974 | Remote Similarity | NPD8264 | Approved |
0.6962 | Remote Similarity | NPD4748 | Discontinued |
0.6962 | Remote Similarity | NPD6931 | Approved |
0.6962 | Remote Similarity | NPD6930 | Phase 2 |
0.6957 | Remote Similarity | NPD368 | Approved |
0.6842 | Remote Similarity | NPD4785 | Approved |
0.6842 | Remote Similarity | NPD4784 | Approved |
0.6829 | Remote Similarity | NPD3666 | Approved |
0.6829 | Remote Similarity | NPD3665 | Phase 1 |
0.6829 | Remote Similarity | NPD3133 | Approved |
0.6829 | Remote Similarity | NPD7338 | Clinical (unspecified phase) |
0.6824 | Remote Similarity | NPD5328 | Approved |
0.68 | Remote Similarity | NPD4243 | Approved |
0.6795 | Remote Similarity | NPD6932 | Approved |
0.6795 | Remote Similarity | NPD5776 | Phase 2 |
0.6795 | Remote Similarity | NPD6925 | Approved |
0.6786 | Remote Similarity | NPD4751 | Clinical (unspecified phase) |
0.6782 | Remote Similarity | NPD4202 | Approved |
0.6757 | Remote Similarity | NPD4267 | Clinical (unspecified phase) |
0.6709 | Remote Similarity | NPD7322 | Clinical (unspecified phase) |
0.6709 | Remote Similarity | NPD7145 | Approved |
0.6707 | Remote Similarity | NPD6695 | Phase 3 |
0.6707 | Remote Similarity | NPD4788 | Approved |
0.6667 | Remote Similarity | NPD8034 | Phase 2 |
0.6667 | Remote Similarity | NPD8035 | Phase 2 |
0.6667 | Remote Similarity | NPD6079 | Approved |
0.6667 | Remote Similarity | NPD7515 | Phase 2 |
0.6625 | Remote Similarity | NPD6683 | Phase 2 |
0.6548 | Remote Similarity | NPD6893 | Approved |
0.6543 | Remote Similarity | NPD7332 | Phase 2 |
0.6543 | Remote Similarity | NPD7514 | Phase 3 |
0.6538 | Remote Similarity | NPD5275 | Approved |
0.6538 | Remote Similarity | NPD4190 | Phase 3 |
0.6533 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6533 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6484 | Remote Similarity | NPD4755 | Approved |
0.6463 | Remote Similarity | NPD6902 | Approved |
0.6463 | Remote Similarity | NPD6898 | Phase 1 |
0.6447 | Remote Similarity | NPD4787 | Phase 1 |
0.6438 | Remote Similarity | NPD3171 | Clinical (unspecified phase) |
0.6429 | Remote Similarity | NPD3668 | Phase 3 |
0.642 | Remote Similarity | NPD4195 | Approved |
0.6404 | Remote Similarity | NPD6399 | Phase 3 |
0.6395 | Remote Similarity | NPD7750 | Discontinued |
0.6395 | Remote Similarity | NPD7524 | Approved |
0.6375 | Remote Similarity | NPD6116 | Phase 1 |
0.6374 | Remote Similarity | NPD5222 | Approved |
0.6374 | Remote Similarity | NPD5221 | Approved |
0.6374 | Remote Similarity | NPD4697 | Phase 3 |
0.6374 | Remote Similarity | NPD5220 | Clinical (unspecified phase) |
0.6364 | Remote Similarity | NPD4808 | Clinical (unspecified phase) |
0.6364 | Remote Similarity | NPD4809 | Clinical (unspecified phase) |
0.6344 | Remote Similarity | NPD5286 | Approved |
0.6344 | Remote Similarity | NPD4696 | Approved |
0.6344 | Remote Similarity | NPD4700 | Approved |
0.6344 | Remote Similarity | NPD5285 | Approved |
0.6341 | Remote Similarity | NPD4695 | Discontinued |
0.6333 | Remote Similarity | NPD7748 | Approved |
0.6329 | Remote Similarity | NPD3703 | Phase 2 |
0.6324 | Remote Similarity | NPD342 | Phase 1 |
0.6316 | Remote Similarity | NPD3698 | Phase 2 |
0.6304 | Remote Similarity | NPD7902 | Approved |
0.6304 | Remote Similarity | NPD5173 | Approved |
0.6301 | Remote Similarity | NPD371 | Approved |
0.6279 | Remote Similarity | NPD5279 | Phase 3 |
0.6277 | Remote Similarity | NPD5223 | Approved |
0.625 | Remote Similarity | NPD6117 | Approved |
0.625 | Remote Similarity | NPD4753 | Phase 2 |
0.6237 | Remote Similarity | NPD7638 | Approved |
0.6237 | Remote Similarity | NPD5290 | Discontinued |
0.6237 | Remote Similarity | NPD4225 | Approved |
0.6234 | Remote Similarity | NPD4245 | Approved |
0.6234 | Remote Similarity | NPD4244 | Approved |
0.6211 | Remote Similarity | NPD5226 | Approved |
0.6211 | Remote Similarity | NPD5225 | Approved |
0.6211 | Remote Similarity | NPD5211 | Phase 2 |
0.6211 | Remote Similarity | NPD5224 | Approved |
0.6211 | Remote Similarity | NPD4633 | Approved |
0.6203 | Remote Similarity | NPD6113 | Clinical (unspecified phase) |
0.619 | Remote Similarity | NPD4223 | Phase 3 |
0.619 | Remote Similarity | NPD4221 | Approved |
0.617 | Remote Similarity | NPD7640 | Approved |
0.617 | Remote Similarity | NPD7639 | Approved |
0.6146 | Remote Similarity | NPD4754 | Approved |
0.6146 | Remote Similarity | NPD5175 | Approved |
0.6146 | Remote Similarity | NPD5174 | Approved |
0.6111 | Remote Similarity | NPD1145 | Discontinued |
0.6111 | Remote Similarity | NPD7087 | Discontinued |
0.6098 | Remote Similarity | NPD6115 | Approved |
0.6098 | Remote Similarity | NPD6118 | Approved |
0.6098 | Remote Similarity | NPD3617 | Approved |
0.6098 | Remote Similarity | NPD6114 | Approved |
0.6098 | Remote Similarity | NPD6697 | Approved |
0.6092 | Remote Similarity | NPD3574 | Clinical (unspecified phase) |
0.6082 | Remote Similarity | NPD5141 | Approved |
0.6047 | Remote Similarity | NPD4197 | Approved |
0.6026 | Remote Similarity | NPD4789 | Approved |
0.602 | Remote Similarity | NPD4767 | Approved |
0.602 | Remote Similarity | NPD6675 | Approved |
0.602 | Remote Similarity | NPD7128 | Approved |
0.602 | Remote Similarity | NPD4768 | Approved |
0.602 | Remote Similarity | NPD5739 | Approved |
0.602 | Remote Similarity | NPD6402 | Approved |
0.5978 | Remote Similarity | NPD7901 | Clinical (unspecified phase) |
0.5978 | Remote Similarity | NPD7900 | Approved |
0.5977 | Remote Similarity | NPD5329 | Approved |
0.5974 | Remote Similarity | NPD6705 | Phase 1 |
0.5968 | Remote Similarity | NPD1799 | Clinical (unspecified phase) |
0.596 | Remote Similarity | NPD5701 | Approved |
0.596 | Remote Similarity | NPD5697 | Approved |
0.5952 | Remote Similarity | NPD6928 | Phase 2 |
0.5938 | Remote Similarity | NPD4159 | Approved |
0.5938 | Remote Similarity | NPD386 | Approved |
0.5938 | Remote Similarity | NPD388 | Approved |
0.5934 | Remote Similarity | NPD6411 | Approved |
0.5914 | Remote Similarity | NPD5210 | Approved |
0.5914 | Remote Similarity | NPD4629 | Approved |
0.5909 | Remote Similarity | NPD4138 | Approved |
0.5909 | Remote Similarity | NPD5330 | Approved |
0.5909 | Remote Similarity | NPD6684 | Approved |
0.5909 | Remote Similarity | NPD4693 | Phase 3 |
0.5909 | Remote Similarity | NPD6409 | Approved |
0.5909 | Remote Similarity | NPD4689 | Approved |
0.5909 | Remote Similarity | NPD7146 | Approved |
0.5909 | Remote Similarity | NPD4519 | Discontinued |
0.5909 | Remote Similarity | NPD7521 | Approved |
0.5909 | Remote Similarity | NPD4688 | Approved |
0.5909 | Remote Similarity | NPD5205 | Approved |
0.5909 | Remote Similarity | NPD7334 | Approved |
0.5909 | Remote Similarity | NPD4690 | Approved |
0.5909 | Remote Similarity | NPD4623 | Approved |
0.5904 | Remote Similarity | NPD3671 | Phase 1 |
0.59 | Remote Similarity | NPD5128 | Approved |
0.59 | Remote Similarity | NPD4729 | Approved |
0.59 | Remote Similarity | NPD6881 | Approved |
0.59 | Remote Similarity | NPD6011 | Approved |
0.59 | Remote Similarity | NPD6899 | Approved |
0.59 | Remote Similarity | NPD7320 | Approved |
0.59 | Remote Similarity | NPD4730 | Approved |
0.5842 | Remote Similarity | NPD6372 | Approved |
0.5842 | Remote Similarity | NPD6014 | Approved |
0.5842 | Remote Similarity | NPD6013 | Approved |
0.5842 | Remote Similarity | NPD6373 | Approved |
0.5842 | Remote Similarity | NPD6012 | Approved |
0.5824 | Remote Similarity | NPD7136 | Phase 2 |
0.5802 | Remote Similarity | NPD1810 | Approved |
0.5802 | Remote Similarity | NPD1811 | Approved |
0.5795 | Remote Similarity | NPD1696 | Phase 3 |
0.5789 | Remote Similarity | NPD6083 | Phase 2 |
0.5789 | Remote Similarity | NPD6084 | Phase 2 |
0.5784 | Remote Similarity | NPD5248 | Approved |
0.5784 | Remote Similarity | NPD6883 | Approved |
0.5784 | Remote Similarity | NPD5247 | Approved |
0.5784 | Remote Similarity | NPD5135 | Approved |
0.5784 | Remote Similarity | NPD5249 | Phase 3 |
0.5784 | Remote Similarity | NPD5134 | Clinical (unspecified phase) |
0.5784 | Remote Similarity | NPD5250 | Approved |
0.5784 | Remote Similarity | NPD5251 | Approved |
0.5784 | Remote Similarity | NPD7290 | Approved |
0.5784 | Remote Similarity | NPD4634 | Approved |
0.5784 | Remote Similarity | NPD7102 | Approved |
0.5784 | Remote Similarity | NPD5169 | Approved |
0.5778 | Remote Similarity | NPD7513 | Clinical (unspecified phase) |
0.5778 | Remote Similarity | NPD4722 | Approved |
0.5778 | Remote Similarity | NPD4723 | Approved |
0.5778 | Remote Similarity | NPD6903 | Approved |
0.5769 | Remote Similarity | NPD5360 | Phase 3 |
0.5769 | Remote Similarity | NPD5361 | Clinical (unspecified phase) |
0.5765 | Remote Similarity | NPD8259 | Clinical (unspecified phase) |
0.5761 | Remote Similarity | NPD7637 | Suspended |
0.5743 | Remote Similarity | NPD5168 | Approved |
0.573 | Remote Similarity | NPD5690 | Phase 2 |
0.573 | Remote Similarity | NPD5280 | Approved |
0.573 | Remote Similarity | NPD4694 | Approved |
0.5728 | Remote Similarity | NPD5217 | Approved |
0.5728 | Remote Similarity | NPD6649 | Approved |
0.5728 | Remote Similarity | NPD5215 | 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.