Molecular Weight:   | 286.23 |
Volume:   | 329.688 |
LogP:   | 6.157 |
LogD:   | 4.737 |
LogS:   | -6.082 |
# Rotatable Bonds:   | 1 |
TPSA:   | 20.23 |
# H-Bond Aceptor:   | 1 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 1 |
QED Drug-Likeness Score:   | 0.718 |
Synthetic Accessibility Score:   | 3.387 |
Fsp3:   | 0.7 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.016 |
MDCK Permeability:   | 1.1958212780882604e-05 |
Pgp-inhibitor:   | 0.803 |
Pgp-substrate:   | 0.002 |
Human Intestinal Absorption (HIA):   | 0.027 |
20% Bioavailability (F20%):   | 0.997 |
30% Bioavailability (F30%):   | 0.998 |
Blood-Brain-Barrier Penetration (BBB):   | 0.224 |
Plasma Protein Binding (PPB):   | 98.26785278320312% |
Volume Distribution (VD):   | 2.98 |
Pgp-substrate:   | 2.1960206031799316% |
CYP1A2-inhibitor:   | 0.262 |
CYP1A2-substrate:   | 0.871 |
CYP2C19-inhibitor:   | 0.476 |
CYP2C19-substrate:   | 0.922 |
CYP2C9-inhibitor:   | 0.24 |
CYP2C9-substrate:   | 0.905 |
CYP2D6-inhibitor:   | 0.742 |
CYP2D6-substrate:   | 0.896 |
CYP3A4-inhibitor:   | 0.499 |
CYP3A4-substrate:   | 0.544 |
Clearance (CL):   | 9.221 |
Half-life (T1/2):   | 0.078 |
hERG Blockers:   | 0.041 |
Human Hepatotoxicity (H-HT):   | 0.077 |
Drug-inuced Liver Injury (DILI):   | 0.128 |
AMES Toxicity:   | 0.029 |
Rat Oral Acute Toxicity:   | 0.421 |
Maximum Recommended Daily Dose:   | 0.926 |
Skin Sensitization:   | 0.863 |
Carcinogencity:   | 0.1 |
Eye Corrosion:   | 0.063 |
Eye Irritation:   | 0.928 |
Respiratory Toxicity:   | 0.926 |
Natural Product ID:   | NPC260323 |
Common Name*:   | Ferruginol |
IUPAC Name:   | (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol |
Synonyms:   | Ferruginol |
Standard InCHIKey:   | QXNWVJOHUAQHLM-AZUAARDMSA-N |
Standard InCHI:   | InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 |
SMILES:   | CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL197308 |
PubChem CID:   |
442027 |
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 |
---|---|---|---|---|---|---|---|---|
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[10579867] |
NPO21169 | Salvia blepharochlaena | Species | Lamiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[11325249] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | subterranean part | n.a. | n.a. |
PMID[11374949] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11536386] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[11975496] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12880325] |
NPO16570 | Didemnum obscurum | Species | Didemnidae | Eukaryota | n.a. | Tiruchandur coast in the Gulf of Mannar, Tamilnadu, India | 2002-FEB |
PMID[15270574] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1567426] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[17217287] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17869103] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19481938] |
NPO882 | Trogopterus xanthipes | Species | Sciuridae | Eukaryota | feces | n.a. | n.a. |
PMID[20402524] |
NPO17318 | Streptomyces cyaneus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[21462031] |
NPO18542 | Salvia sahendica | Species | Lamiaceae | Eukaryota | n.a. | collected from the plants natural habitat in Tabriz, Northwestern Iran, at an altitude of 1400 m | n.a. |
PMID[21775156] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22804108] |
NPO32847 | fokienia hodginsii | Species | Cupressaceae | Eukaryota | Twigs and Leaves | n.a. | n.a. |
PMID[23691952] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[24035341] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | whole plants | east Texas, USA | 2009-2011 |
PMID[24210499] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24210499] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26905523] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28294615] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31291099] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15612 | Glaucium oxylobum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5565 | Harpagophytum procumbens | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO882 | Trogopterus xanthipes | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15519 | Lysimachia candida | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8300 | Apis mellifera ligustica | Species | Apidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28257 | Dioscorea communis | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO882 | Trogopterus xanthipes | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15612 | Glaucium oxylobum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25779 | Vicia sativa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5565 | Harpagophytum procumbens | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | 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] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25779 | Vicia sativa | Species | Fabaceae | 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] |
NPO15612 | Glaucium oxylobum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO882 | Trogopterus xanthipes | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12796 | Periploca sepium | Species | Apocynaceae | 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] |
NPO3127 | Aralia continentalis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5565 | Harpagophytum procumbens | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17158 | Trichocereus bridgesii | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13135 | Campylotropis hirtella | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27607 | Saussurea candicans | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15519 | Lysimachia candida | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11190 | Veronica polita | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27437 | Camptothecium lutescens | Species | Brachytheciaceae | 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] |
NPO8215 | Crepis zacintha | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17318 | Streptomyces cyaneus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12311 | Graphis handelii | Species | Graphidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25974 | Streptomyces lateritius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14339 | Fevillea trilobata | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1815 | Breonia chinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25779 | Vicia sativa | 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] |
NPO22691 | Mentha cardiaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO415 | Deguelia hatschbachii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5795 | Koelpinia linearis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18607 | Eria macrophylla | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9704 | Sonneratia caseolaris | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12800 | Glycine falcata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7646 | Edgeworthia chrysantha | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5456 | Juniperus drupacea | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28257 | Dioscorea communis | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19278 | Taxodium distichum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24988 | Viburnum sieboldi | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12091 | Martensia denticulata | Species | Delesseriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23384 | Rhodiola semenovii | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24740 | Uvaria klaineana | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25701 | Amentotaxus yunnanensis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10922 | Pentaclethra macrophylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25212 | Ritterella rubra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22758 | Picradeniopsis pringlei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16570 | Didemnum obscurum | Species | Didemnidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3265 | Echinops kebericho | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12476 | Delphinium cyphoplectrum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3705 | Anacardium humile | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5043 | Eria japonica | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10155 | Stauntonia obovatifoliola | Species | Lardizabalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26223 | Cladonia bellidiflora | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23960 | Artemisia siversiana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10233 | Nicotiana trigonophylla | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25813 | Salvia przewalskii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4009 | Allochromatium minutissimum | Species | Chromatiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18270 | Betula divaricata | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21044 | Sphaerellopsis filum | Species | Leptosphaeriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7773 | Crinum moorei | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11191 | Campylospermum flavum | Species | Ochnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2190 | Persicaria filiformis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12898 | Rhaphiolepis umbellata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25141 | Mycetinis alliaceus | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO865 | Dendrobium loddigesii | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21169 | Salvia blepharochlaena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14653 | Haliotis diversicolor | Species | Haliotidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6321 | Agathosma thymifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26316 | Pleurophycus gardneri | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8934 | Gypsophila perfoliata | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO526 | Salvia sessei | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19313 | Herniaria fontanesii | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23417 | Rhabdia lycioides | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22284 | Acacia myrtifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1257 | Distephanus angulifolius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10497 | Hydrolithon reinboldii | Species | Corallinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13361 | Clerodendrum tomentosum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6731 | Ononis spinosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10638 | Plectranthus myrianthus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18542 | Salvia sahendica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3127 | Aralia continentalis | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17251 | Aniba firmula | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19247 | Viburnum jucundum | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19835 | Melodorum oldhamii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2052 | Hedyotis acutangula | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12205 | Eucalyptus apodophylla | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14820 | Petasites spurius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO882 | Trogopterus xanthipes | Species | Sciuridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6152 | Ctenodiscus crispatus | Species | Ctenodiscidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28466 | Torreya nucifera | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25868 | Decachaeta ovatifolia | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13852 | Pachysandra terminalis | Species | Buxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22016 | 0tholaena dealbata | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11576 | Glycosmis macrophylla | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3873 | Crotalaria candicans | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8214 | Stylotrichium rotundifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16334 | Polystictus versicolor | Species | Tyrannidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26087 | Euphorbia retusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9532 | Vernonia cistifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6346 | Phallusia fumigata | Species | Ascidiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18892 | Salvinia molesta | Species | Salviniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO597 | Coprosma australis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12796 | Periploca sepium | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15612 | Glaucium oxylobum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11843 | Stephania zippeliana | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2267 | Liatris tenuifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9319 | Pterocaulon virgatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22377 | Lechevalieria flava | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26054 | Palmaria palmata | Species | Palmariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10605 | Tristania conferta | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12565 | Hypericum polyanthemum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5124 | Aconitum ibukiense | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21720 | Talaromyces variabilis | Species | Trichocomaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[502770] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[502770] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[502770] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[502770] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | < | 50.0 | ug.mL-1 | PMID[502770] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | = | 80400.0 | nM | PMID[502771] |
NPT81 | Cell Line | A549 | Homo sapiens | ED50 | = | 6.47 | ug ml-1 | PMID[502773] |
NPT83 | Cell Line | MCF7 | Homo sapiens | ED50 | = | 23.42 | ug ml-1 | PMID[502773] |
NPT139 | Cell Line | HT-29 | Homo sapiens | ED50 | = | 6.43 | ug ml-1 | PMID[502773] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502775] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502775] |
NPT15 | Cell Line | Jurkat | Homo sapiens | IC50 | = | 35100.0 | nM | PMID[502775] |
NPT466 | Cell Line | U-937 | Homo sapiens | IC50 | = | 19700.0 | nM | PMID[502775] |
NPT1595 | Individual Protein | Replicase polyprotein 1ab | SARS coronavirus | Inhibition | = | 92.7 | % | PMID[502776] |
NPT1595 | Individual Protein | Replicase polyprotein 1ab | SARS coronavirus | IC50 | = | 49600.0 | nM | PMID[502776] |
NPT783 | Cell Line | MIA PaCa-2 | Homo sapiens | IC50 | = | 25900.0 | nM | PMID[502777] |
NPT660 | Cell Line | SW480 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502778] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502778] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502778] |
NPT659 | Cell Line | SMMC-7721 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502778] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[502778] |
NPT171 | Cell Line | MRC5 | Homo sapiens | GI50 | = | 40010.0 | nM | PMID[502779] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | = | 27330.0 | nM | PMID[502779] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | = | 56450.0 | nM | PMID[502779] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | = | 30670.0 | nM | PMID[502779] |
NPT65 | Cell Line | HepG2 | Homo sapiens | EC50 | > | 25000.0 | nM | PMID[502780] |
NPT80 | Cell Line | Raji | Homo sapiens | EC50 | = | 11490.0 | nM | PMID[502780] |
NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | = | 19570.0 | nM | PMID[502780] |
NPT71 | Cell Line | HEK293 | Homo sapiens | EC50 | > | 25000.0 | nM | PMID[502780] |
NPT171 | Cell Line | MRC5 | Homo sapiens | IC50 | = | 19000.0 | nM | PMID[502781] |
NPT196 | Cell Line | AGS | Homo sapiens | IC50 | = | 18000.0 | nM | PMID[502781] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 4.4 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 85.8 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 9.6 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 0.2 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 29.7 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 19.54 | % | PMID[502782] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | Activity | = | 50.76 | % | PMID[502782] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | = | 64900.0 | nM | PMID[502783] |
NPT165 | Cell Line | HeLa | Homo sapiens | Ratio IC50 | = | 1.4 | n.a. | PMID[502783] |
NPT15 | Cell Line | Jurkat | Homo sapiens | IC50 | = | 48200.0 | nM | PMID[502783] |
NPT15 | Cell Line | Jurkat | Homo sapiens | Ratio IC50 | = | 1.9 | n.a. | PMID[502783] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | Ratio IC50 | = | 4.2 | n.a. | PMID[502783] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | IC50 | = | 90400.0 | nM | PMID[502783] |
NPT139 | Cell Line | HT-29 | Homo sapiens | IC50 | = | 39400.0 | nM | PMID[502784] |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | EC50 | = | 1390.0 | nM | PMID[502771] |
NPT2 | Others | Unspecified | Ratio CC50/EC50 | = | 58.0 | n.a. | PMID[502771] | |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | Inhibition | < | 25.0 | % | PMID[502771] |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | Inhibition | = | 25.0 | % | PMID[502771] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 250.0 | ug.mL-1 | PMID[502772] |
NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | MIC | > | 250.0 | ug.mL-1 | PMID[502772] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | > | 250.0 | ug.mL-1 | PMID[502772] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | IZ | > | 7.0 | mm | PMID[502772] |
NPT17 | Organism | Staphylococcus epidermidis | Staphylococcus epidermidis | IZ | > | 7.0 | mm | PMID[502772] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | IZ | > | 7.0 | mm | PMID[502772] |
NPT176 | Organism | Artemia salina | Artemia salina | LC50 | = | 42.3 | ug.mL-1 | PMID[502773] |
NPT1381 | Organism | Aedes aegypti | Aedes aegypti | LC50 | = | 3.0 | ug.mL-1 | PMID[502773] |
NPT1 | Others | Radical scavenging activity | deltaA | = | 0.081 | n.a. | PMID[502774] | |
NPT1 | Others | Radical scavenging activity | deltaA | = | 0.153 | n.a. | PMID[502774] | |
NPT1 | Others | Radical scavenging activity | deltaA | = | 0.255 | n.a. | PMID[502774] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 21140.0 | nM | PMID[502779] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 41130.0 | nM | PMID[502779] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Ratio EC50 | = | 4.6 | n.a. | PMID[502780] |
NPT757 | Organism | Plasmodium falciparum 3D7 | Plasmodium falciparum 3D7 | EC50 | = | 2470.0 | nM | PMID[502780] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Selectivity Index | = | 15.6 | n.a. | PMID[502780] |
NPT485 | Organism | Plasmodium falciparum (isolate K1 / Thailand) | Plasmodium falciparum K1 | IC50 | = | 900.0 | nM | PMID[502780] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 3.5 | ug.mL-1 | PMID[502780] |
NPT1666 | Organism | Plasmodium falciparum D6 | Plasmodium falciparum D6 | IC50 | = | 4.2 | ug.mL-1 | PMID[502780] |
NPT1666 | Organism | Plasmodium falciparum D6 | Plasmodium falciparum D6 | IC50 | = | 1.95 | ug.mL-1 | PMID[502780] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Selectivity Index | > | 65.0 | n.a. | PMID[502780] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | < | 1.0 | ug.mL-1 | PMID[502780] |
NPT485 | Organism | Plasmodium falciparum (isolate K1 / Thailand) | Plasmodium falciparum K1 | IC50 | < | 1.0 | ug.mL-1 | PMID[502780] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Ratio EC50 | = | 8.6 | n.a. | PMID[502780] |
NPT485 | Organism | Plasmodium falciparum (isolate K1 / Thailand) | Plasmodium falciparum K1 | EC50 | = | 1330.0 | nM | PMID[502780] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 21300.0 | nM | PMID[502783] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 45700.0 | nM | PMID[502784] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 0.9 | n.a. | PMID[502784] | |
NPT634 | Organism | Leishmania amazonensis | Leishmania amazonensis | IC50 | = | 15400.0 | nM | PMID[502784] |
NPT2 | Others | Unspecified | Ratio IC50 | = | 2.5 | n.a. | PMID[502784] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 12200.0 | nM | PMID[502785] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 12200.0 | nM | PMID[502786] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 0.9 | ug.mL-1 | PMID[502787] |
☑ 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 NPC260323 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 | NPC176279 |
0.9717 | High Similarity | NPC195922 |
0.9714 | High Similarity | NPC250323 |
0.9712 | High Similarity | NPC141782 |
0.9626 | High Similarity | NPC192948 |
0.9626 | High Similarity | NPC35797 |
0.9612 | High Similarity | NPC151477 |
0.9537 | High Similarity | NPC477137 |
0.9537 | High Similarity | NPC471668 |
0.9537 | High Similarity | NPC38893 |
0.9537 | High Similarity | NPC308311 |
0.9524 | High Similarity | NPC13482 |
0.945 | High Similarity | NPC172219 |
0.945 | High Similarity | NPC304510 |
0.9439 | High Similarity | NPC715 |
0.9417 | High Similarity | NPC117115 |
0.9364 | High Similarity | NPC471671 |
0.9358 | High Similarity | NPC219112 |
0.9352 | High Similarity | NPC268160 |
0.9346 | High Similarity | NPC46940 |
0.9327 | High Similarity | NPC21594 |
0.9279 | High Similarity | NPC93071 |
0.9279 | High Similarity | NPC126002 |
0.9279 | High Similarity | NPC469644 |
0.9273 | High Similarity | NPC477136 |
0.9266 | High Similarity | NPC147179 |
0.9252 | High Similarity | NPC322753 |
0.9252 | High Similarity | NPC95716 |
0.9245 | High Similarity | NPC58865 |
0.9182 | High Similarity | NPC308828 |
0.9182 | High Similarity | NPC469663 |
0.9182 | High Similarity | NPC92 |
0.9151 | High Similarity | NPC11554 |
0.9099 | High Similarity | NPC16030 |
0.9091 | High Similarity | NPC469719 |
0.9074 | High Similarity | NPC77772 |
0.9074 | High Similarity | NPC151537 |
0.9065 | High Similarity | NPC314187 |
0.9035 | High Similarity | NPC249340 |
0.9035 | High Similarity | NPC162935 |
0.9029 | High Similarity | NPC211885 |
0.9018 | High Similarity | NPC469609 |
0.9018 | High Similarity | NPC154030 |
0.8981 | High Similarity | NPC132720 |
0.8962 | High Similarity | NPC271274 |
0.8957 | High Similarity | NPC11250 |
0.8947 | High Similarity | NPC32322 |
0.8947 | High Similarity | NPC259703 |
0.8909 | High Similarity | NPC317869 |
0.8909 | High Similarity | NPC322239 |
0.8899 | High Similarity | NPC266937 |
0.8899 | High Similarity | NPC470770 |
0.8879 | High Similarity | NPC471187 |
0.887 | High Similarity | NPC154696 |
0.886 | High Similarity | NPC135467 |
0.886 | High Similarity | NPC260832 |
0.885 | High Similarity | NPC206 |
0.8846 | High Similarity | NPC225506 |
0.8839 | High Similarity | NPC141001 |
0.8829 | High Similarity | NPC471534 |
0.8818 | High Similarity | NPC62867 |
0.8818 | High Similarity | NPC471179 |
0.8818 | High Similarity | NPC177962 |
0.8818 | High Similarity | NPC228425 |
0.8803 | High Similarity | NPC181334 |
0.8793 | High Similarity | NPC176208 |
0.8783 | High Similarity | NPC241001 |
0.8774 | High Similarity | NPC238696 |
0.8762 | High Similarity | NPC252105 |
0.8761 | High Similarity | NPC299180 |
0.875 | High Similarity | NPC252821 |
0.875 | High Similarity | NPC122005 |
0.875 | High Similarity | NPC299762 |
0.875 | High Similarity | NPC33675 |
0.8729 | High Similarity | NPC137750 |
0.8707 | High Similarity | NPC253627 |
0.8704 | High Similarity | NPC320439 |
0.8684 | High Similarity | NPC164649 |
0.8684 | High Similarity | NPC48342 |
0.8655 | High Similarity | NPC325294 |
0.8655 | High Similarity | NPC321822 |
0.8655 | High Similarity | NPC100414 |
0.8655 | High Similarity | NPC43000 |
0.8654 | High Similarity | NPC77492 |
0.8654 | High Similarity | NPC79241 |
0.8654 | High Similarity | NPC6597 |
0.8641 | High Similarity | NPC144682 |
0.8641 | High Similarity | NPC222146 |
0.8636 | High Similarity | NPC296683 |
0.8632 | High Similarity | NPC121168 |
0.8632 | High Similarity | NPC297057 |
0.8632 | High Similarity | NPC471794 |
0.8621 | High Similarity | NPC328504 |
0.8609 | High Similarity | NPC151197 |
0.8609 | High Similarity | NPC42657 |
0.8598 | High Similarity | NPC272029 |
0.8585 | High Similarity | NPC51015 |
0.8584 | High Similarity | NPC246760 |
0.8584 | High Similarity | NPC84999 |
0.8583 | High Similarity | NPC176130 |
0.8583 | High Similarity | NPC78364 |
0.8583 | High Similarity | NPC108164 |
0.8583 | High Similarity | NPC471077 |
0.8583 | High Similarity | NPC69424 |
0.8583 | High Similarity | NPC84672 |
0.8571 | High Similarity | NPC321589 |
0.8571 | High Similarity | NPC124030 |
0.8571 | High Similarity | NPC263753 |
0.8559 | High Similarity | NPC198014 |
0.8559 | High Similarity | NPC469912 |
0.8558 | High Similarity | NPC312132 |
0.8558 | High Similarity | NPC259512 |
0.8534 | High Similarity | NPC190501 |
0.8534 | High Similarity | NPC478121 |
0.8534 | High Similarity | NPC99734 |
0.8534 | High Similarity | NPC318552 |
0.8519 | High Similarity | NPC99557 |
0.8519 | High Similarity | NPC47284 |
0.8519 | High Similarity | NPC219286 |
0.8519 | High Similarity | NPC243601 |
0.8519 | High Similarity | NPC138942 |
0.8509 | High Similarity | NPC247858 |
0.8509 | High Similarity | NPC474358 |
0.8509 | High Similarity | NPC257540 |
0.8509 | High Similarity | NPC474387 |
0.8509 | High Similarity | NPC137496 |
0.8509 | High Similarity | NPC312105 |
0.8509 | High Similarity | NPC154511 |
0.8505 | High Similarity | NPC168829 |
0.8505 | High Similarity | NPC269212 |
0.8496 | Intermediate Similarity | NPC107240 |
0.8496 | Intermediate Similarity | NPC249270 |
0.8491 | Intermediate Similarity | NPC72729 |
0.8476 | Intermediate Similarity | NPC225464 |
0.8475 | Intermediate Similarity | NPC478058 |
0.8475 | Intermediate Similarity | NPC71094 |
0.8475 | Intermediate Similarity | NPC152946 |
0.8468 | Intermediate Similarity | NPC224870 |
0.8462 | Intermediate Similarity | NPC8392 |
0.8455 | Intermediate Similarity | NPC64586 |
0.8448 | Intermediate Similarity | NPC176893 |
0.8443 | Intermediate Similarity | NPC276238 |
0.844 | Intermediate Similarity | NPC53740 |
0.843 | Intermediate Similarity | NPC72667 |
0.8426 | Intermediate Similarity | NPC288411 |
0.8417 | Intermediate Similarity | NPC76119 |
0.8417 | Intermediate Similarity | NPC87985 |
0.8417 | Intermediate Similarity | NPC4286 |
0.8407 | Intermediate Similarity | NPC117846 |
0.8396 | Intermediate Similarity | NPC92730 |
0.839 | Intermediate Similarity | NPC142198 |
0.839 | Intermediate Similarity | NPC77569 |
0.8376 | Intermediate Similarity | NPC103916 |
0.8374 | Intermediate Similarity | NPC108129 |
0.8365 | Intermediate Similarity | NPC27323 |
0.8365 | Intermediate Similarity | NPC245187 |
0.8365 | Intermediate Similarity | NPC316301 |
0.8365 | Intermediate Similarity | NPC152415 |
0.8365 | Intermediate Similarity | NPC289769 |
0.8364 | Intermediate Similarity | NPC27252 |
0.8364 | Intermediate Similarity | NPC472979 |
0.8361 | Intermediate Similarity | NPC201069 |
0.8348 | Intermediate Similarity | NPC261973 |
0.8347 | Intermediate Similarity | NPC254492 |
0.8333 | Intermediate Similarity | NPC224342 |
0.8333 | Intermediate Similarity | NPC199273 |
0.8319 | Intermediate Similarity | NPC302371 |
0.8319 | Intermediate Similarity | NPC321402 |
0.8306 | Intermediate Similarity | NPC471851 |
0.8305 | Intermediate Similarity | NPC129176 |
0.8302 | Intermediate Similarity | NPC32674 |
0.8302 | Intermediate Similarity | NPC156313 |
0.8293 | Intermediate Similarity | NPC303910 |
0.8293 | Intermediate Similarity | NPC171460 |
0.8291 | Intermediate Similarity | NPC323074 |
0.8288 | Intermediate Similarity | NPC64642 |
0.8288 | Intermediate Similarity | NPC472982 |
0.8288 | Intermediate Similarity | NPC149455 |
0.8279 | Intermediate Similarity | NPC186889 |
0.8279 | Intermediate Similarity | NPC476536 |
0.8276 | Intermediate Similarity | NPC25648 |
0.8273 | Intermediate Similarity | NPC155072 |
0.8273 | Intermediate Similarity | NPC54765 |
0.8273 | Intermediate Similarity | NPC310456 |
0.8269 | Intermediate Similarity | NPC55903 |
0.8257 | Intermediate Similarity | NPC475225 |
0.8241 | Intermediate Similarity | NPC477685 |
0.824 | Intermediate Similarity | NPC321086 |
0.8235 | Intermediate Similarity | NPC474115 |
0.823 | Intermediate Similarity | NPC476632 |
0.823 | Intermediate Similarity | NPC165770 |
0.823 | Intermediate Similarity | NPC4493 |
0.823 | Intermediate Similarity | NPC470723 |
0.823 | Intermediate Similarity | NPC224527 |
0.823 | Intermediate Similarity | NPC225679 |
0.822 | Intermediate Similarity | NPC318581 |
0.822 | Intermediate Similarity | NPC325544 |
0.822 | Intermediate Similarity | NPC68339 |
0.822 | Intermediate Similarity | NPC477037 |
0.8214 | Intermediate Similarity | NPC186385 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC260323 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 |
---|---|---|---|
0.8879 | High Similarity | NPD2342 | Discontinued |
0.8684 | High Similarity | NPD3091 | Approved |
0.8649 | High Similarity | NPD7635 | Approved |
0.8641 | High Similarity | NPD1809 | Phase 2 |
0.8558 | High Similarity | NPD288 | Approved |
0.8534 | High Similarity | NPD4059 | Approved |
0.8534 | High Similarity | NPD3019 | Approved |
0.8462 | Intermediate Similarity | NPD844 | Approved |
0.8396 | Intermediate Similarity | NPD3020 | Approved |
0.839 | Intermediate Similarity | NPD3092 | Approved |
0.8376 | Intermediate Similarity | NPD2932 | Approved |
0.8365 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.8269 | Intermediate Similarity | NPD845 | Approved |
0.822 | Intermediate Similarity | NPD3095 | Discontinued |
0.8214 | Intermediate Similarity | NPD4750 | Phase 3 |
0.8148 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.8136 | Intermediate Similarity | NPD4093 | Discontinued |
0.8115 | Intermediate Similarity | NPD3094 | Phase 2 |
0.8113 | Intermediate Similarity | NPD2859 | Approved |
0.8113 | Intermediate Similarity | NPD2860 | Approved |
0.8067 | Intermediate Similarity | NPD1751 | Approved |
0.8067 | Intermediate Similarity | NPD2286 | Discontinued |
0.8053 | Intermediate Similarity | NPD3021 | Approved |
0.8053 | Intermediate Similarity | NPD3022 | Approved |
0.8019 | Intermediate Similarity | NPD2934 | Approved |
0.8019 | Intermediate Similarity | NPD2933 | Approved |
0.7984 | Intermediate Similarity | NPD5736 | Approved |
0.7969 | Intermediate Similarity | NPD4097 | Suspended |
0.7951 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.792 | Intermediate Similarity | NPD2606 | Approved |
0.792 | Intermediate Similarity | NPD2605 | Approved |
0.7857 | Intermediate Similarity | NPD5156 | Approved |
0.7857 | Intermediate Similarity | NPD5155 | Approved |
0.7851 | Intermediate Similarity | NPD3026 | Approved |
0.7851 | Intermediate Similarity | NPD3023 | Approved |
0.784 | Intermediate Similarity | NPD3635 | Approved |
0.784 | Intermediate Similarity | NPD3637 | Approved |
0.784 | Intermediate Similarity | NPD3636 | Approved |
0.7833 | Intermediate Similarity | NPD3025 | Approved |
0.7833 | Intermediate Similarity | NPD3024 | Approved |
0.7778 | Intermediate Similarity | NPD3595 | Approved |
0.7778 | Intermediate Similarity | NPD3594 | Approved |
0.7769 | Intermediate Similarity | NPD4589 | Approved |
0.7769 | Intermediate Similarity | NPD4626 | Approved |
0.776 | Intermediate Similarity | NPD4624 | Approved |
0.776 | Intermediate Similarity | NPD2195 | Approved |
0.776 | Intermediate Similarity | NPD2194 | Approved |
0.7759 | Intermediate Similarity | NPD6124 | Clinical (unspecified phase) |
0.7739 | Intermediate Similarity | NPD1792 | Phase 2 |
0.7734 | Intermediate Similarity | NPD6663 | Approved |
0.7731 | Intermediate Similarity | NPD7325 | Clinical (unspecified phase) |
0.7674 | Intermediate Similarity | NPD3620 | Phase 2 |
0.7674 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.7627 | Intermediate Similarity | NPD7159 | Clinical (unspecified phase) |
0.7603 | Intermediate Similarity | NPD5304 | Approved |
0.7603 | Intermediate Similarity | NPD5303 | Approved |
0.76 | Intermediate Similarity | NPD6696 | Suspended |
0.7589 | Intermediate Similarity | NPD846 | Approved |
0.7589 | Intermediate Similarity | NPD940 | Approved |
0.7578 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7563 | Intermediate Similarity | NPD497 | Approved |
0.7522 | Intermediate Similarity | NPD5700 | Clinical (unspecified phase) |
0.752 | Intermediate Similarity | NPD5327 | Phase 3 |
0.75 | Intermediate Similarity | NPD111 | Approved |
0.75 | Intermediate Similarity | NPD1201 | Approved |
0.748 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7479 | Intermediate Similarity | NPD2229 | Approved |
0.7479 | Intermediate Similarity | NPD495 | Approved |
0.7479 | Intermediate Similarity | NPD2234 | Approved |
0.7479 | Intermediate Similarity | NPD498 | Approved |
0.7479 | Intermediate Similarity | NPD2228 | Approved |
0.7479 | Intermediate Similarity | NPD496 | Approved |
0.7478 | Intermediate Similarity | NPD1444 | Approved |
0.7478 | Intermediate Similarity | NPD1445 | Approved |
0.7459 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7444 | Intermediate Similarity | NPD7742 | Approved |
0.7444 | Intermediate Similarity | NPD7743 | Approved |
0.7438 | Intermediate Similarity | NPD7340 | Approved |
0.7405 | Intermediate Similarity | NPD4140 | Approved |
0.7405 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7402 | Intermediate Similarity | NPD4339 | Clinical (unspecified phase) |
0.7398 | Intermediate Similarity | NPD5691 | Approved |
0.7385 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7381 | Intermediate Similarity | NPD4749 | Approved |
0.736 | Intermediate Similarity | NPD5351 | Clinical (unspecified phase) |
0.736 | Intermediate Similarity | NPD5350 | Clinical (unspecified phase) |
0.7348 | Intermediate Similarity | NPD5735 | Approved |
0.7345 | Intermediate Similarity | NPD1242 | Phase 1 |
0.7333 | Intermediate Similarity | NPD4869 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD4725 | Approved |
0.7333 | Intermediate Similarity | NPD4721 | Approved |
0.7333 | Intermediate Similarity | NPD1398 | Phase 1 |
0.7333 | Intermediate Similarity | NPD4726 | Approved |
0.7323 | Intermediate Similarity | NPD1283 | Approved |
0.7317 | Intermediate Similarity | NPD7330 | Discontinued |
0.7313 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7299 | Intermediate Similarity | NPD7003 | Approved |
0.7293 | Intermediate Similarity | NPD6353 | Approved |
0.7266 | Intermediate Similarity | NPD1470 | Approved |
0.7259 | Intermediate Similarity | NPD5404 | Approved |
0.7259 | Intermediate Similarity | NPD5406 | Approved |
0.7259 | Intermediate Similarity | NPD5405 | Approved |
0.7259 | Intermediate Similarity | NPD5408 | Approved |
0.7258 | Intermediate Similarity | NPD4196 | Clinical (unspecified phase) |
0.7258 | Intermediate Similarity | NPD4235 | Clinical (unspecified phase) |
0.7258 | Intermediate Similarity | NPD1651 | Approved |
0.7252 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7239 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.7226 | Intermediate Similarity | NPD3638 | Discontinued |
0.7217 | Intermediate Similarity | NPD9500 | Approved |
0.7213 | Intermediate Similarity | NPD6671 | Approved |
0.7185 | Intermediate Similarity | NPD3299 | Clinical (unspecified phase) |
0.7154 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7143 | Intermediate Similarity | NPD2688 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD7390 | Discontinued |
0.7143 | Intermediate Similarity | NPD3143 | Discontinued |
0.7132 | Intermediate Similarity | NPD6099 | Approved |
0.7132 | Intermediate Similarity | NPD6100 | Approved |
0.7131 | Intermediate Similarity | NPD1791 | Approved |
0.7131 | Intermediate Similarity | NPD5951 | Approved |
0.7131 | Intermediate Similarity | NPD1793 | Approved |
0.7122 | Intermediate Similarity | NPD7910 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7092 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7087 | Intermediate Similarity | NPD1281 | Approved |
0.7068 | Intermediate Similarity | NPD8032 | Phase 2 |
0.705 | Intermediate Similarity | NPD8166 | Discontinued |
0.7049 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7043 | Intermediate Similarity | NPD3028 | Approved |
0.7031 | Intermediate Similarity | NPD2230 | Approved |
0.7031 | Intermediate Similarity | NPD3070 | Discontinued |
0.7031 | Intermediate Similarity | NPD2233 | Approved |
0.7031 | Intermediate Similarity | NPD2232 | Approved |
0.7021 | Intermediate Similarity | NPD7041 | Phase 2 |
0.7021 | Intermediate Similarity | NPD2420 | Approved |
0.7021 | Intermediate Similarity | NPD2421 | Approved |
0.7021 | Intermediate Similarity | NPD7040 | Clinical (unspecified phase) |
0.7016 | Intermediate Similarity | NPD7636 | Approved |
0.7015 | Intermediate Similarity | NPD3109 | Approved |
0.7015 | Intermediate Similarity | NPD3110 | Approved |
0.6992 | Remote Similarity | NPD6812 | Clinical (unspecified phase) |
0.6978 | Remote Similarity | NPD5698 | Clinical (unspecified phase) |
0.6978 | Remote Similarity | NPD2209 | Approved |
0.6978 | Remote Similarity | NPD2211 | Approved |
0.6977 | Remote Similarity | NPD1669 | Approved |
0.6972 | Remote Similarity | NPD3645 | Discontinued |
0.6972 | Remote Similarity | NPD4160 | Clinical (unspecified phase) |
0.6963 | Remote Similarity | NPD3657 | Discovery |
0.6953 | Remote Similarity | NPD1611 | Approved |
0.6953 | Remote Similarity | NPD1610 | Phase 2 |
0.6947 | Remote Similarity | NPD6584 | Phase 3 |
0.6935 | Remote Similarity | NPD709 | Approved |
0.6929 | Remote Similarity | NPD5238 | Clinical (unspecified phase) |
0.6917 | Remote Similarity | NPD7095 | Approved |
0.6912 | Remote Similarity | NPD4579 | Clinical (unspecified phase) |
0.6906 | Remote Similarity | NPD7037 | Approved |
0.6906 | Remote Similarity | NPD4257 | Approved |
0.6906 | Remote Similarity | NPD4256 | Phase 2 |
0.6894 | Remote Similarity | NPD4208 | Discontinued |
0.6885 | Remote Similarity | NPD228 | Approved |
0.688 | Remote Similarity | NPD405 | Clinical (unspecified phase) |
0.6875 | Remote Similarity | NPD1980 | Approved |
0.6875 | Remote Similarity | NPD1981 | Approved |
0.6875 | Remote Similarity | NPD1983 | Approved |
0.6866 | Remote Similarity | NPD2028 | Clinical (unspecified phase) |
0.6864 | Remote Similarity | NPD9608 | Approved |
0.6864 | Remote Similarity | NPD9610 | Approved |
0.686 | Remote Similarity | NPD5451 | Approved |
0.6857 | Remote Similarity | NPD6674 | Discontinued |
0.6855 | Remote Similarity | NPD1476 | Clinical (unspecified phase) |
0.6809 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.68 | Remote Similarity | NPD7157 | Approved |
0.6797 | Remote Similarity | NPD7163 | Clinical (unspecified phase) |
0.6797 | Remote Similarity | NPD2668 | Approved |
0.6797 | Remote Similarity | NPD2667 | Approved |
0.6794 | Remote Similarity | NPD8651 | Approved |
0.6788 | Remote Similarity | NPD2157 | Approved |
0.6772 | Remote Similarity | NPD7741 | Discontinued |
0.6767 | Remote Similarity | NPD4212 | Discontinued |
0.6765 | Remote Similarity | NPD6346 | Approved |
0.6765 | Remote Similarity | NPD2979 | Phase 3 |
0.6761 | Remote Similarity | NPD8131 | Suspended |
0.6742 | Remote Similarity | NPD1164 | Approved |
0.6741 | Remote Similarity | NPD7294 | Phase 1 |
0.6718 | Remote Similarity | NPD4659 | Approved |
0.6718 | Remote Similarity | NPD1755 | Approved |
0.6718 | Remote Similarity | NPD6582 | Phase 2 |
0.6718 | Remote Similarity | NPD6583 | Phase 3 |
0.6716 | Remote Similarity | NPD4207 | Discontinued |
0.6714 | Remote Similarity | NPD2029 | Clinical (unspecified phase) |
0.6694 | Remote Similarity | NPD9377 | Approved |
0.6694 | Remote Similarity | NPD5535 | Approved |
0.6694 | Remote Similarity | NPD9379 | Approved |
0.6693 | Remote Similarity | NPD7644 | Approved |
0.6691 | Remote Similarity | NPD4108 | Discontinued |
0.669 | Remote Similarity | NPD6090 | Discontinued |
0.669 | Remote Similarity | NPD6273 | Approved |
0.6667 | Remote Similarity | NPD7458 | Discontinued |
0.6667 | Remote Similarity | NPD6387 | Discontinued |
0.6667 | Remote Similarity | NPD4198 | Discontinued |
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.