Molecular Weight:   | 666.4 |
Volume:   | 671.293 |
LogP:   | 2.317 |
LogD:   | 1.69 |
LogS:   | -3.479 |
# Rotatable Bonds:   | 5 |
TPSA:   | 197.37 |
# H-Bond Aceptor:   | 11 |
# H-Bond Donor:   | 8 |
# Rings:   | 6 |
# Heavy Atoms:   | 11 |
QED Drug-Likeness Score:   | 0.16 |
Synthetic Accessibility Score:   | 5.655 |
Fsp3:   | 0.917 |
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:   | -5.752 |
MDCK Permeability:   | 2.192087958974298e-05 |
Pgp-inhibitor:   | 0.091 |
Pgp-substrate:   | 0.016 |
Human Intestinal Absorption (HIA):   | 0.601 |
20% Bioavailability (F20%):   | 0.61 |
30% Bioavailability (F30%):   | 0.969 |
Blood-Brain-Barrier Penetration (BBB):   | 0.022 |
Plasma Protein Binding (PPB):   | 84.16815185546875% |
Volume Distribution (VD):   | 0.397 |
Pgp-substrate:   | 9.425529479980469% |
CYP1A2-inhibitor:   | 0.006 |
CYP1A2-substrate:   | 0.636 |
CYP2C19-inhibitor:   | 0.001 |
CYP2C19-substrate:   | 0.68 |
CYP2C9-inhibitor:   | 0.002 |
CYP2C9-substrate:   | 0.034 |
CYP2D6-inhibitor:   | 0.001 |
CYP2D6-substrate:   | 0.061 |
CYP3A4-inhibitor:   | 0.318 |
CYP3A4-substrate:   | 0.081 |
Clearance (CL):   | 1.215 |
Half-life (T1/2):   | 0.622 |
hERG Blockers:   | 0.034 |
Human Hepatotoxicity (H-HT):   | 0.197 |
Drug-inuced Liver Injury (DILI):   | 0.029 |
AMES Toxicity:   | 0.051 |
Rat Oral Acute Toxicity:   | 0.194 |
Maximum Recommended Daily Dose:   | 0.771 |
Skin Sensitization:   | 0.076 |
Carcinogencity:   | 0.011 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.012 |
Respiratory Toxicity:   | 0.965 |
Natural Product ID:   | NPC271138 |
Common Name*:   | Nigaichigoside F1 |
IUPAC Name:   | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
Synonyms:   | Nigaichigoside F1 |
Standard InCHIKey:   | WKKBYJLXSKPKSC-JVJIQXRHSA-N |
Standard InCHI:   | InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,31+,32+,33-,34-,35-,36+/m1/s1 |
SMILES:   | OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL449365 |
PubChem CID:   |
16118969 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Fruit | n.a. | n.a. | DOI[10.1016/S0963-9969(99)00095-2] |
NPO19281 | Rubus imperialis | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[10479322] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10650080] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[10785422] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[11277757] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12662092] |
NPO1396 | Cladogynos orientalis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[15679308] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | Caribbean | n.a. |
PMID[1686898] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21226514] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21226514] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21226514] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21265555] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | leaves | Khon Kaen, Thailand | 2006-AUG |
PMID[21265555] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[21381697] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21384845] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | Leaves | Huangshan, Anhui Province, China | 2008-NOV |
PMID[21384845] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23632365] |
NPO25140 | Sapium sebiferum | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[26281591] |
NPO26261 | Streptomyces tendae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[27642865] |
NPO25140 | Sapium sebiferum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3404159] |
NPO30384 | Combretum quadrangulare | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9934464] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | Pt | n.a. | n.a. | Database[FooDB] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Seed | n.a. | n.a. | Database[FooDB] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | Database[FooDB] | |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Fruits | n.a. | Database[FooDB] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18564 | Ligularia dentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12320 | Adonis amurensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5166 | Adonis sutchuenensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11222 | Rubus alceifolius | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12320 | Adonis amurensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25140 | Sapium sebiferum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2663 | Casimiroa tetrameria | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8306 | Berneuxia thibetica | Species | Diapensiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5166 | Adonis sutchuenensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18564 | Ligularia dentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12320 | Adonis amurensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8306 | Berneuxia thibetica | Species | Diapensiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18930 | Rubus coreanus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3367 | Cassytha racemosa | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6741 | Metasequoia glyptostroboides | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO117 | Acacia armata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4855 | Colchicum speciosum | Species | Colchicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11222 | Rubus alceifolius | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19774 | Rubus idaeus | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2663 | Casimiroa tetrameria | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8132 | Fritillaria meleagris | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26622 | Taraxacum officinale | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3445 | Dumoria heckeli | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2008 | Streptomyces ehimensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21493 | Bunodosoma caissarum | Species | Actiniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25992 | Lasallia papulosa | Species | Umbilicariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1049 | Tethya amamensis | Species | Tethyidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3868 | Senecio sinuatus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26283 | Streptomyces djakartensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9182 | Lychnophora passerina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1507 | Cissus quinquefolia | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7793 | Matricaria matricarioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9388 | Heliomeris multiflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1396 | Cladogynos orientalis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25339 | Trillium smallii | Species | Melanthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18930 | Rubus coreanus | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26048 | Grateloupia elliptica | Species | Halymeniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28950 | Angelonia integerrima | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4836 | Sideritis arborescens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2977 | Colletotrichum lagenaria | Species | Glomerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17179 | Elizabethkingia meningoseptica | Species | Flavobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7372 | Rosa laevigata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19991 | Mantella aurantiaca | Species | Mantellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1541 | Clusia ellipticifolia | Species | Clusiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19281 | Rubus imperialis | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4318 | Aspergillus cristatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26422 | Rubus chingii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2323 | Plantago lundborgii | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28375 | Pygeum topengii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5166 | Adonis sutchuenensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO643 | Astragalus ernestii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18564 | Ligularia dentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13682 | Lonchocarpus laxiflorus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12320 | Adonis amurensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26399 | Crepidiastrum lanceolatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26261 | Streptomyces tendae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25140 | Sapium sebiferum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11165 | Spirographis spallanzani | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5214 | Machaerium nictitans | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25765 | Dryopteris aemula | Species | Dryopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5339 | Isophysis tasmanica | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1706 | Eragrostis curvula | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8306 | Berneuxia thibetica | Species | Diapensiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1203 | Solanum pseudoquina | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25649 | Calliandra haematocephala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24698 | Protium unifoliolatum | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26345 | Sideroxylon tomentosum | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8433 | Bongardia chrysogonum | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21211 | Penicillium stipitatum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8950 | Stilpnopappus pickelii | n.a. | n.a. | n.a. | 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 |
---|---|---|---|---|---|---|---|---|
NPT32 | Organism | Mus musculus | Mus musculus | ID50 | = | 4.6 | umol.kg-1 | PMID[489694] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 67.6 | % | PMID[489694] |
NPT32 | Organism | Mus musculus | Mus musculus | ID50 | = | 3.9 | umol.kg-1 | PMID[489694] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 70.4 | % | PMID[489694] |
NPT32 | Organism | Mus musculus | Mus musculus | ID50 | = | 4.1 | umol.kg-1 | PMID[489694] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 94.0 | % | PMID[489694] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 24.9 | % | PMID[489695] |
☑ 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 NPC271138 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 | NPC269315 |
0.9904 | High Similarity | NPC116794 |
0.9904 | High Similarity | NPC37739 |
0.9904 | High Similarity | NPC46388 |
0.981 | High Similarity | NPC47063 |
0.981 | High Similarity | NPC204458 |
0.981 | High Similarity | NPC138334 |
0.981 | High Similarity | NPC189884 |
0.9808 | High Similarity | NPC191763 |
0.9717 | High Similarity | NPC475633 |
0.9714 | High Similarity | NPC256798 |
0.9714 | High Similarity | NPC128925 |
0.9712 | High Similarity | NPC102914 |
0.9712 | High Similarity | NPC7870 |
0.9712 | High Similarity | NPC75747 |
0.9712 | High Similarity | NPC68419 |
0.9712 | High Similarity | NPC108709 |
0.9712 | High Similarity | NPC110139 |
0.9712 | High Similarity | NPC274507 |
0.9712 | High Similarity | NPC199457 |
0.9626 | High Similarity | NPC160415 |
0.9626 | High Similarity | NPC58448 |
0.9619 | High Similarity | NPC108748 |
0.9619 | High Similarity | NPC211798 |
0.9619 | High Similarity | NPC473481 |
0.9619 | High Similarity | NPC297208 |
0.9619 | High Similarity | NPC30397 |
0.9619 | High Similarity | NPC235841 |
0.9619 | High Similarity | NPC179434 |
0.9615 | High Similarity | NPC237503 |
0.9615 | High Similarity | NPC167383 |
0.9615 | High Similarity | NPC306746 |
0.9615 | High Similarity | NPC204407 |
0.9615 | High Similarity | NPC57362 |
0.9615 | High Similarity | NPC127853 |
0.9537 | High Similarity | NPC68175 |
0.9528 | High Similarity | NPC473383 |
0.9528 | High Similarity | NPC139894 |
0.9528 | High Similarity | NPC48249 |
0.9524 | High Similarity | NPC476880 |
0.9524 | High Similarity | NPC174679 |
0.9524 | High Similarity | NPC164194 |
0.9524 | High Similarity | NPC476881 |
0.9524 | High Similarity | NPC90856 |
0.9524 | High Similarity | NPC270667 |
0.9524 | High Similarity | NPC476886 |
0.9524 | High Similarity | NPC29069 |
0.9524 | High Similarity | NPC475296 |
0.9524 | High Similarity | NPC476883 |
0.9524 | High Similarity | NPC220984 |
0.9524 | High Similarity | NPC127056 |
0.9524 | High Similarity | NPC56713 |
0.9524 | High Similarity | NPC136877 |
0.9524 | High Similarity | NPC476885 |
0.9524 | High Similarity | NPC476887 |
0.9524 | High Similarity | NPC476884 |
0.9524 | High Similarity | NPC476882 |
0.9524 | High Similarity | NPC474589 |
0.9524 | High Similarity | NPC279554 |
0.9524 | High Similarity | NPC59804 |
0.9519 | High Similarity | NPC177246 |
0.9519 | High Similarity | NPC476123 |
0.9519 | High Similarity | NPC285576 |
0.9519 | High Similarity | NPC284807 |
0.9519 | High Similarity | NPC28198 |
0.945 | High Similarity | NPC36831 |
0.9444 | High Similarity | NPC161674 |
0.9444 | High Similarity | NPC471384 |
0.9439 | High Similarity | NPC73318 |
0.9439 | High Similarity | NPC258885 |
0.9439 | High Similarity | NPC134835 |
0.9439 | High Similarity | NPC96641 |
0.9439 | High Similarity | NPC475208 |
0.9439 | High Similarity | NPC150400 |
0.9439 | High Similarity | NPC124296 |
0.9439 | High Similarity | NPC238935 |
0.9439 | High Similarity | NPC163183 |
0.9439 | High Similarity | NPC473343 |
0.9434 | High Similarity | NPC31839 |
0.9434 | High Similarity | NPC164419 |
0.9429 | High Similarity | NPC137917 |
0.9423 | High Similarity | NPC283849 |
0.9423 | High Similarity | NPC473538 |
0.9358 | High Similarity | NPC110633 |
0.9358 | High Similarity | NPC148417 |
0.9358 | High Similarity | NPC300419 |
0.9358 | High Similarity | NPC136768 |
0.9346 | High Similarity | NPC109079 |
0.9346 | High Similarity | NPC101744 |
0.9346 | High Similarity | NPC324875 |
0.9346 | High Similarity | NPC10320 |
0.9346 | High Similarity | NPC471383 |
0.9346 | High Similarity | NPC102439 |
0.9346 | High Similarity | NPC212968 |
0.9346 | High Similarity | NPC104071 |
0.9346 | High Similarity | NPC80843 |
0.9346 | High Similarity | NPC79718 |
0.9346 | High Similarity | NPC469946 |
0.9346 | High Similarity | NPC471967 |
0.9346 | High Similarity | NPC1046 |
0.9346 | High Similarity | NPC475516 |
0.9346 | High Similarity | NPC139044 |
0.9346 | High Similarity | NPC104400 |
0.9346 | High Similarity | NPC292677 |
0.9346 | High Similarity | NPC125923 |
0.9346 | High Similarity | NPC475504 |
0.9346 | High Similarity | NPC65590 |
0.9346 | High Similarity | NPC64106 |
0.9346 | High Similarity | NPC276093 |
0.9346 | High Similarity | NPC257468 |
0.9346 | High Similarity | NPC473373 |
0.934 | High Similarity | NPC269095 |
0.934 | High Similarity | NPC78046 |
0.934 | High Similarity | NPC242611 |
0.9327 | High Similarity | NPC475611 |
0.9279 | High Similarity | NPC473645 |
0.9279 | High Similarity | NPC268184 |
0.9273 | High Similarity | NPC475899 |
0.9266 | High Similarity | NPC37134 |
0.9266 | High Similarity | NPC291903 |
0.9259 | High Similarity | NPC219180 |
0.9259 | High Similarity | NPC475287 |
0.9259 | High Similarity | NPC475467 |
0.9259 | High Similarity | NPC473826 |
0.9259 | High Similarity | NPC192600 |
0.9259 | High Similarity | NPC166422 |
0.9259 | High Similarity | NPC114304 |
0.9259 | High Similarity | NPC174720 |
0.9259 | High Similarity | NPC241909 |
0.9259 | High Similarity | NPC155410 |
0.9259 | High Similarity | NPC295823 |
0.9259 | High Similarity | NPC114287 |
0.9259 | High Similarity | NPC151543 |
0.9259 | High Similarity | NPC133818 |
0.9259 | High Similarity | NPC323341 |
0.9259 | High Similarity | NPC309714 |
0.9259 | High Similarity | NPC251263 |
0.9259 | High Similarity | NPC46665 |
0.9252 | High Similarity | NPC190837 |
0.9196 | High Similarity | NPC75417 |
0.9189 | High Similarity | NPC471577 |
0.9189 | High Similarity | NPC477464 |
0.9182 | High Similarity | NPC475119 |
0.9182 | High Similarity | NPC471547 |
0.9182 | High Similarity | NPC473824 |
0.9182 | High Similarity | NPC473405 |
0.9174 | High Similarity | NPC294453 |
0.9174 | High Similarity | NPC67857 |
0.9174 | High Similarity | NPC227551 |
0.9174 | High Similarity | NPC76972 |
0.9174 | High Similarity | NPC293330 |
0.9174 | High Similarity | NPC250247 |
0.9174 | High Similarity | NPC71065 |
0.9174 | High Similarity | NPC119592 |
0.9174 | High Similarity | NPC298034 |
0.9174 | High Similarity | NPC54636 |
0.9174 | High Similarity | NPC79643 |
0.9174 | High Similarity | NPC4328 |
0.9174 | High Similarity | NPC475140 |
0.9174 | High Similarity | NPC164389 |
0.9174 | High Similarity | NPC261506 |
0.9174 | High Similarity | NPC57484 |
0.9174 | High Similarity | NPC471550 |
0.9174 | High Similarity | NPC202828 |
0.9174 | High Similarity | NPC476068 |
0.9174 | High Similarity | NPC123199 |
0.9174 | High Similarity | NPC41061 |
0.9174 | High Similarity | NPC305981 |
0.9174 | High Similarity | NPC309907 |
0.9174 | High Similarity | NPC471385 |
0.9174 | High Similarity | NPC60557 |
0.9174 | High Similarity | NPC236638 |
0.9174 | High Similarity | NPC224381 |
0.9174 | High Similarity | NPC161717 |
0.9174 | High Similarity | NPC70809 |
0.9174 | High Similarity | NPC102088 |
0.9174 | High Similarity | NPC204414 |
0.9174 | High Similarity | NPC473714 |
0.9174 | High Similarity | NPC469782 |
0.9174 | High Similarity | NPC43550 |
0.9174 | High Similarity | NPC65105 |
0.9174 | High Similarity | NPC475486 |
0.9174 | High Similarity | NPC100639 |
0.9174 | High Similarity | NPC475160 |
0.9167 | High Similarity | NPC100383 |
0.9167 | High Similarity | NPC161434 |
0.9167 | High Similarity | NPC195132 |
0.9159 | High Similarity | NPC475501 |
0.9143 | High Similarity | NPC477877 |
0.9107 | High Similarity | NPC153673 |
0.9107 | High Similarity | NPC142151 |
0.9107 | High Similarity | NPC37860 |
0.9107 | High Similarity | NPC110385 |
0.9107 | High Similarity | NPC267694 |
0.9107 | High Similarity | NPC144644 |
0.9099 | High Similarity | NPC232237 |
0.9099 | High Similarity | NPC105800 |
0.9099 | High Similarity | NPC109588 |
0.9099 | High Similarity | NPC237191 |
0.9099 | High Similarity | NPC471548 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC271138 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 |
---|---|---|---|
0.9065 | High Similarity | NPD8132 | Clinical (unspecified phase) |
0.8839 | High Similarity | NPD8295 | Clinical (unspecified phase) |
0.8707 | High Similarity | NPD8328 | Phase 3 |
0.8246 | Intermediate Similarity | NPD8133 | Approved |
0.8036 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7965 | Intermediate Similarity | NPD6686 | Approved |
0.7963 | Intermediate Similarity | NPD7902 | Approved |
0.7951 | Intermediate Similarity | NPD7507 | Approved |
0.7917 | Intermediate Similarity | NPD8033 | Approved |
0.785 | Intermediate Similarity | NPD7748 | Approved |
0.7833 | Intermediate Similarity | NPD8377 | Approved |
0.7833 | Intermediate Similarity | NPD8294 | Approved |
0.7769 | Intermediate Similarity | NPD8380 | Approved |
0.7769 | Intermediate Similarity | NPD8335 | Approved |
0.7769 | Intermediate Similarity | NPD8378 | Approved |
0.7769 | Intermediate Similarity | NPD8513 | Phase 3 |
0.7769 | Intermediate Similarity | NPD8379 | Approved |
0.7769 | Intermediate Similarity | NPD8296 | Approved |
0.7769 | Intermediate Similarity | NPD8515 | Approved |
0.7769 | Intermediate Similarity | NPD8517 | Approved |
0.7769 | Intermediate Similarity | NPD8516 | Approved |
0.776 | Intermediate Similarity | NPD7319 | Approved |
0.775 | Intermediate Similarity | NPD7516 | Approved |
0.7685 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.7685 | Intermediate Similarity | NPD7900 | Approved |
0.768 | Intermediate Similarity | NPD7736 | Approved |
0.7667 | Intermediate Similarity | NPD7327 | Approved |
0.7667 | Intermediate Similarity | NPD7328 | Approved |
0.7664 | Intermediate Similarity | NPD7515 | Phase 2 |
0.748 | Intermediate Similarity | NPD7503 | Approved |
0.746 | Intermediate Similarity | NPD8293 | Discontinued |
0.735 | Intermediate Similarity | NPD5345 | Clinical (unspecified phase) |
0.7339 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7339 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7311 | Intermediate Similarity | NPD8413 | Clinical (unspecified phase) |
0.7288 | Intermediate Similarity | NPD4061 | Clinical (unspecified phase) |
0.728 | Intermediate Similarity | NPD6370 | Approved |
0.7273 | Intermediate Similarity | NPD6399 | Phase 3 |
0.725 | Intermediate Similarity | NPD8297 | Approved |
0.725 | Intermediate Similarity | NPD6882 | Approved |
0.7227 | Intermediate Similarity | NPD5955 | Clinical (unspecified phase) |
0.7165 | Intermediate Similarity | NPD7492 | Approved |
0.7154 | Intermediate Similarity | NPD7115 | Discovery |
0.7154 | Intermediate Similarity | NPD6009 | Approved |
0.7143 | Intermediate Similarity | NPD6373 | Approved |
0.7143 | Intermediate Similarity | NPD6372 | Approved |
0.712 | Intermediate Similarity | NPD6319 | Approved |
0.712 | Intermediate Similarity | NPD6059 | Approved |
0.712 | Intermediate Similarity | NPD6054 | Approved |
0.7109 | Intermediate Similarity | NPD6616 | Approved |
0.7105 | Intermediate Similarity | NPD7638 | Approved |
0.7094 | Intermediate Similarity | NPD8170 | Clinical (unspecified phase) |
0.7054 | Intermediate Similarity | NPD7078 | Approved |
0.7049 | Intermediate Similarity | NPD4632 | Approved |
0.7043 | Intermediate Similarity | NPD7639 | Approved |
0.7043 | Intermediate Similarity | NPD7640 | Approved |
0.7034 | Intermediate Similarity | NPD6402 | Approved |
0.7034 | Intermediate Similarity | NPD7128 | Approved |
0.7034 | Intermediate Similarity | NPD5739 | Approved |
0.7034 | Intermediate Similarity | NPD6675 | Approved |
0.7025 | Intermediate Similarity | NPD6650 | Approved |
0.7025 | Intermediate Similarity | NPD6649 | Approved |
0.7019 | Intermediate Similarity | NPD7645 | Phase 2 |
0.6975 | Remote Similarity | NPD5954 | Clinical (unspecified phase) |
0.6953 | Remote Similarity | NPD6067 | Discontinued |
0.6944 | Remote Similarity | NPD7520 | Clinical (unspecified phase) |
0.6929 | Remote Similarity | NPD6016 | Approved |
0.6929 | Remote Similarity | NPD6015 | Approved |
0.6923 | Remote Similarity | NPD8074 | Phase 3 |
0.6917 | Remote Similarity | NPD6899 | Approved |
0.6917 | Remote Similarity | NPD7320 | Approved |
0.6917 | Remote Similarity | NPD6881 | Approved |
0.6891 | Remote Similarity | NPD6008 | Approved |
0.6885 | Remote Similarity | NPD8130 | Phase 1 |
0.6875 | Remote Similarity | NPD5988 | Approved |
0.6875 | Remote Similarity | NPD6411 | Approved |
0.6833 | Remote Similarity | NPD5697 | Approved |
0.6833 | Remote Similarity | NPD5701 | Approved |
0.681 | Remote Similarity | NPD4225 | Approved |
0.6803 | Remote Similarity | NPD6883 | Approved |
0.6803 | Remote Similarity | NPD7102 | Approved |
0.6803 | Remote Similarity | NPD7290 | Approved |
0.6797 | Remote Similarity | NPD6921 | Approved |
0.6786 | Remote Similarity | NPD46 | Approved |
0.6786 | Remote Similarity | NPD6698 | Approved |
0.6748 | Remote Similarity | NPD6869 | Approved |
0.6748 | Remote Similarity | NPD6847 | Approved |
0.6748 | Remote Similarity | NPD6617 | Approved |
0.6727 | Remote Similarity | NPD3618 | Phase 1 |
0.6724 | Remote Similarity | NPD6084 | Phase 2 |
0.6724 | Remote Similarity | NPD6083 | Phase 2 |
0.6721 | Remote Similarity | NPD6014 | Approved |
0.6721 | Remote Similarity | NPD6013 | Approved |
0.6721 | Remote Similarity | NPD6012 | Approved |
0.6697 | Remote Similarity | NPD4786 | Approved |
0.6696 | Remote Similarity | NPD5764 | Clinical (unspecified phase) |
0.6696 | Remote Similarity | NPD6101 | Approved |
0.6692 | Remote Similarity | NPD7604 | Phase 2 |
0.6667 | Remote Similarity | NPD3667 | Approved |
0.6667 | Remote Similarity | NPD8029 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD5983 | Phase 2 |
0.6667 | Remote Similarity | NPD8171 | Discontinued |
0.6667 | Remote Similarity | NPD3573 | Approved |
0.6639 | Remote Similarity | NPD6011 | Approved |
0.6617 | Remote Similarity | NPD6033 | Approved |
0.6613 | Remote Similarity | NPD6401 | Clinical (unspecified phase) |
0.6607 | Remote Similarity | NPD7513 | Clinical (unspecified phase) |
0.6606 | Remote Similarity | NPD3670 | Clinical (unspecified phase) |
0.6606 | Remote Similarity | NPD3669 | Approved |
0.6591 | Remote Similarity | NPD6336 | Discontinued |
0.6581 | Remote Similarity | NPD4755 | Approved |
0.6579 | Remote Similarity | NPD7983 | Approved |
0.6555 | Remote Similarity | NPD5344 | Discontinued |
0.6549 | Remote Similarity | NPD7285 | Clinical (unspecified phase) |
0.6549 | Remote Similarity | NPD5328 | Approved |
0.6532 | Remote Similarity | NPD4634 | Approved |
0.6525 | Remote Similarity | NPD5696 | Approved |
0.6522 | Remote Similarity | NPD5778 | Approved |
0.6522 | Remote Similarity | NPD5779 | Approved |
0.6522 | Remote Similarity | NPD4202 | Approved |
0.65 | Remote Similarity | NPD7632 | Discontinued |
0.6481 | Remote Similarity | NPD7525 | Registered |
0.6471 | Remote Similarity | NPD4700 | Approved |
0.6471 | Remote Similarity | NPD5285 | Approved |
0.6471 | Remote Similarity | NPD5286 | Approved |
0.6471 | Remote Similarity | NPD4696 | Approved |
0.6435 | Remote Similarity | NPD6079 | Approved |
0.6429 | Remote Similarity | NPD6684 | Approved |
0.6429 | Remote Similarity | NPD7521 | Approved |
0.6429 | Remote Similarity | NPD6409 | Approved |
0.6429 | Remote Similarity | NPD7146 | Approved |
0.6429 | Remote Similarity | NPD5330 | Approved |
0.6429 | Remote Similarity | NPD7334 | Approved |
0.6423 | Remote Similarity | NPD8449 | Approved |
0.6422 | Remote Similarity | NPD1779 | Approved |
0.6422 | Remote Similarity | NPD1780 | Approved |
0.6414 | Remote Similarity | NPD7625 | Phase 1 |
0.641 | Remote Similarity | NPD6356 | Clinical (unspecified phase) |
0.641 | Remote Similarity | NPD5695 | Phase 3 |
0.6406 | Remote Similarity | NPD6940 | Discontinued |
0.6406 | Remote Similarity | NPD6274 | Approved |
0.6391 | Remote Similarity | NPD8342 | Approved |
0.6391 | Remote Similarity | NPD8340 | Approved |
0.6391 | Remote Similarity | NPD8341 | Approved |
0.6391 | Remote Similarity | NPD8299 | Approved |
0.6385 | Remote Similarity | NPD7100 | Approved |
0.6385 | Remote Similarity | NPD7101 | Approved |
0.6377 | Remote Similarity | NPD8450 | Suspended |
0.6372 | Remote Similarity | NPD7524 | Approved |
0.6364 | Remote Similarity | NPD5224 | Approved |
0.6364 | Remote Similarity | NPD4633 | Approved |
0.6364 | Remote Similarity | NPD5211 | Phase 2 |
0.6364 | Remote Similarity | NPD5225 | Approved |
0.6364 | Remote Similarity | NPD5226 | Approved |
0.6357 | Remote Similarity | NPD8137 | Clinical (unspecified phase) |
0.6356 | Remote Similarity | NPD4697 | Phase 3 |
0.6343 | Remote Similarity | NPD8451 | Approved |
0.6341 | Remote Similarity | NPD4767 | Approved |
0.6341 | Remote Similarity | NPD4768 | Approved |
0.6316 | Remote Similarity | NPD5737 | Approved |
0.6316 | Remote Similarity | NPD6903 | Approved |
0.6316 | Remote Similarity | NPD6672 | Approved |
0.6311 | Remote Similarity | NPD5174 | Approved |
0.6311 | Remote Similarity | NPD5175 | Approved |
0.6308 | Remote Similarity | NPD7641 | Discontinued |
0.6308 | Remote Similarity | NPD6335 | Approved |
0.6299 | Remote Similarity | NPD6053 | Discontinued |
0.6296 | Remote Similarity | NPD8448 | Approved |
0.6296 | Remote Similarity | NPD6114 | Approved |
0.6296 | Remote Similarity | NPD6697 | Approved |
0.6296 | Remote Similarity | NPD6115 | Approved |
0.6296 | Remote Similarity | NPD6118 | Approved |
0.629 | Remote Similarity | NPD7899 | Clinical (unspecified phase) |
0.6288 | Remote Similarity | NPD6909 | Approved |
0.6288 | Remote Similarity | NPD6908 | Approved |
0.6281 | Remote Similarity | NPD5223 | Approved |
0.6277 | Remote Similarity | NPD8390 | Approved |
0.6277 | Remote Similarity | NPD8392 | Approved |
0.6277 | Remote Similarity | NPD8391 | Approved |
0.627 | Remote Similarity | NPD6371 | Approved |
0.6261 | Remote Similarity | NPD4753 | Phase 2 |
0.626 | Remote Similarity | NPD5141 | Approved |
0.625 | Remote Similarity | NPD3665 | Phase 1 |
0.625 | Remote Similarity | NPD3668 | Phase 3 |
0.625 | Remote Similarity | NPD3666 | Approved |
0.625 | Remote Similarity | NPD3133 | Approved |
0.624 | Remote Similarity | NPD4730 | Approved |
0.624 | Remote Similarity | NPD4729 | Approved |
0.6231 | Remote Similarity | NPD6317 | Approved |
0.6218 | Remote Similarity | NPD5221 | Approved |
0.6218 | Remote Similarity | NPD5220 | Clinical (unspecified phase) |
0.6218 | Remote Similarity | NPD5222 | Approved |
0.6218 | Remote Similarity | NPD7839 | Suspended |
0.6207 | Remote Similarity | NPD7838 | Discovery |
0.6207 | Remote Similarity | NPD3168 | Discontinued |
0.6204 | Remote Similarity | NPD6116 | Phase 1 |
0.6198 | Remote Similarity | NPD6648 | Approved |
0.6187 | Remote Similarity | NPD8338 | Approved |
0.6186 | Remote Similarity | NPD5282 | Discontinued |
0.6183 | Remote Similarity | NPD6314 | 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.