Molecular Weight:   | 360.16 |
Volume:   | 365.729 |
LogP:   | 2.119 |
LogD:   | 2.294 |
LogS:   | -3.645 |
# Rotatable Bonds:   | 7 |
TPSA:   | 88.38 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 3 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.703 |
Synthetic Accessibility Score:   | 3.267 |
Fsp3:   | 0.4 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.773 |
MDCK Permeability:   | 1.322522984992247e-05 |
Pgp-inhibitor:   | 0.057 |
Pgp-substrate:   | 0.067 |
Human Intestinal Absorption (HIA):   | 0.007 |
20% Bioavailability (F20%):   | 0.01 |
30% Bioavailability (F30%):   | 0.003 |
Blood-Brain-Barrier Penetration (BBB):   | 0.441 |
Plasma Protein Binding (PPB):   | 66.4050064086914% |
Volume Distribution (VD):   | 1.358 |
Pgp-substrate:   | 15.328304290771484% |
CYP1A2-inhibitor:   | 0.12 |
CYP1A2-substrate:   | 0.884 |
CYP2C19-inhibitor:   | 0.158 |
CYP2C19-substrate:   | 0.815 |
CYP2C9-inhibitor:   | 0.402 |
CYP2C9-substrate:   | 0.778 |
CYP2D6-inhibitor:   | 0.128 |
CYP2D6-substrate:   | 0.746 |
CYP3A4-inhibitor:   | 0.739 |
CYP3A4-substrate:   | 0.826 |
Clearance (CL):   | 10.173 |
Half-life (T1/2):   | 0.683 |
hERG Blockers:   | 0.06 |
Human Hepatotoxicity (H-HT):   | 0.3 |
Drug-inuced Liver Injury (DILI):   | 0.129 |
AMES Toxicity:   | 0.128 |
Rat Oral Acute Toxicity:   | 0.217 |
Maximum Recommended Daily Dose:   | 0.611 |
Skin Sensitization:   | 0.794 |
Carcinogencity:   | 0.247 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.024 |
Respiratory Toxicity:   | 0.034 |
Natural Product ID:   | NPC29799 |
Common Name*:   | Dihydrodehydrodiconiferyl Alcohol |
IUPAC Name:   | 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol |
Synonyms:   | Dihydrodehydrodiconiferyl Alcohol; Dihydrodehydrodiconiferylalcohol |
Standard InCHIKey:   | SBLZVJIHPWRSQQ-BEFAXECRSA-N |
Standard InCHI:   | InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 |
SMILES:   | OCCCc1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL253590 |
PubChem CID:   |
5274623 |
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 |
---|---|---|---|---|---|---|---|---|
NPO6082 | Centaurium pulchellum | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)83457-3] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.3923/pjbs.2013.1138.1144] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10075772] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10843567] |
NPO27025 | Erylus trisphaerus | Species | Geodiidae | Eukaryota | n.a. | Dominican | n.a. |
PMID[12713417] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[12828478] |
NPO6717 | Viburnum awabuki | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15043405] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[15520511] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[15620254] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | New Caledonia | n.a. |
PMID[15652581] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16155971] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[1624939] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16499326] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16651764] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17027268] |
NPO4979 | Elysia grandifolia | Species | Placobranchidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17125219] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[17262437] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17665952] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[17907781] |
NPO27576 | Lysiana subfalcata | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18222087] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18326559] |
NPO8269 | Isodon nervosus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18345641] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18460139] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1955887] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | bark | n.a. | n.a. |
PMID[19646881] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19715321] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19824618] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19931461] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | mycelium | n.a. |
PMID[21667999] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | latex | n.a. |
PMID[21854017] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Essential oil | n.a. | n.a. |
PMID[23163425] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23403897] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23865201] |
NPO19202 | Phaeolus schweinitzii | Species | Hymenochaetaceae | Eukaryota | fruits | Tibetan Plateau | n.a. |
PMID[23869482] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | bulb | n.a. |
PMID[24508058] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25650289] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | garlic skin | n.a. | n.a. |
PMID[25726329] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26767291] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | bark | n.a. |
PMID[26767291] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26988298] |
NPO7935 | Strychnos angustiflora | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27592135] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2878063] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[324959] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33325237] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7130988] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | bark | n.a. | n.a. |
PMID[7623034] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8350088] |
NPO6717 | Viburnum awabuki | Species | Adoxaceae | Eukaryota | n.a. | leaf | n.a. | Database[Article] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | Pt | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | Bulb | n.a. | n.a. | Database[FooDB] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7935 | Strychnos angustiflora | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO149 | Heliotropium europaeum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21919 | Polysaccharidum versicolor | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27237 | Aucuba chinensis | Species | Garryaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2476 | Lonicera fulvotomentosa | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5588 | Bursera tonkinensis | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO149 | Heliotropium europaeum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5144 | Berberis japonica | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6717 | Viburnum awabuki | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2476 | Lonicera fulvotomentosa | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21919 | Polysaccharidum versicolor | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27612 | Peperomia vulcanica | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5588 | Bursera tonkinensis | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7935 | Strychnos angustiflora | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9228.1 | Narcissus pseudonarcissus subsp. leonensis | Subspecies | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2637 | Agave rigidissima | Species | Asparagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27840 | Stephania elegans | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO149 | Heliotropium europaeum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2476 | Lonicera fulvotomentosa | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14602 | Vitex negundo | Species | Lamiaceae | 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] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2476 | Lonicera fulvotomentosa | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17850 | Torreya grandis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17491 | Torreya nuncifera | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27761 | Aspalathus linearis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3830 | Euplotes rariseta | Species | Euplotidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26912 | Premna tomentosa | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27064 | Taxus brevifolia | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14449 | Cedronella canariensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27440 | Osteospermum muricatum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8269 | Isodon nervosus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO149 | Heliotropium europaeum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27345 | Crocus minimus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4979 | Elysia grandifolia | Species | Placobranchidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6645.1 | Picea jezoensis var. jezoensis | Varieties | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27495 | Sisyrinchium californicum | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15868 | 0stoc spongiaeforme | Species | 0stocaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7935 | Strychnos angustiflora | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19173 | Gleditsia caspica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO276 | Miscanthus sacchariflorus | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27274 | Amsinckia tessellata | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6917 | Kali turgidum | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4516 | Fasciospongia rimosa | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29241 | Macaranga peltata | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27576 | Lysiana subfalcata | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7766 | Pericopsis schliebenii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27215 | Gracilaria textorii | Species | Gracilariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26969 | Sagittaria sagittifolia | Species | Alismataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17850 | Torreya grandis | Species | Taxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7103 | Allium sativum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8911 | Aspergillus aculeatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15795 | Humata pectinata | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27597 | Haplophyllum ramosissimum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5144 | Berberis japonica | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2304 | Byssovorax cruenta | Species | Polyangiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9228.1 | Narcissus pseudonarcissus subsp. leonensis | Subspecies | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27840 | Stephania elegans | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18100 | Physalis edulis | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26882 | Swertia swertopsis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1355 | Urechis caupo | Species | Urechidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6310 | Ruta bracteosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27712 | Helichrysum mixtum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9698 | Parablechnum minus | Species | Blechnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27788 | Eupatorium areolare | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27394 | Sideritis euboea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10806 | Achillea roseoalba | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27675 | Platycarya strobilacea | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8404 | Isodon xerophilus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27025 | Erylus trisphaerus | Species | Geodiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27470 | Centaurea huber-morathii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27290 | Carica dodecaphylla | Species | Caricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29217 | Brickellia vernicosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25481 | Lonchocarpus oaxacensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27007 | Cunonia macrophylla | Species | Cunoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27815 | Sia ferox | Species | Stenopelmatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27525 | Saussurea amara | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27419 | Aurelia aurita | Species | Ulmaridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27312 | Citrus tangerina | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27453 | Trichoderma koningi | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27138 | Entada rheedei | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15610 | Citrus trifolia | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24370 | Crassocephalum crepidioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27612 | Peperomia vulcanica | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27099 | Virgilia divaricata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6717 | Viburnum awabuki | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27640 | Sorbus tianschanica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27800 | Usnea undulata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8103 | Lecanora melanophthalma | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25349 | Bistorta vivipara | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5588 | Bursera tonkinensis | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27376 | Curculigo pilosa | Species | Hypoxidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22520 | Felimida luteorosea | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27050 | Tsuga chinensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7060 | Ficus ruficaulis | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27696 | Anolis lineatopus | Species | Iguanidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27237 | Aucuba chinensis | Species | Garryaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6082 | Centaurium pulchellum | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2476 | Lonicera fulvotomentosa | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19202 | Phaeolus schweinitzii | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27254 | Utricularia australis | Species | Lentibulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9903 | Engelhardia spicata | Species | Juglandaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10980 | Petasites japonicus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27732 | Cynometra lujae | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27076 | Aspergillus mutabilis | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5319 | Ulmus thomasii | Species | Ulmaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2637 | Agave rigidissima | Species | Asparagaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT71 | Cell Line | HEK293 | Homo sapiens | Inhibition | = | 31.4 | % | PMID[527216] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[527217] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[527217] |
NPT574 | Cell Line | XF498 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[527217] |
NPT76 | Cell Line | C6 | Rattus norvegicus | Activity | = | 97.14 | % | PMID[527217] |
NPT76 | Cell Line | C6 | Rattus norvegicus | Activity | = | 105.3 | % | PMID[527217] |
NPT1 | Others | Radical scavenging activity | SC50 | = | 69.1 | uM | PMID[527214] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 344000.0 | nM | PMID[527214] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Ratio | = | 1.8 | n.a. | PMID[527215] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 30000.0 | nM | PMID[527217] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 39970.0 | nM | PMID[527217] |
NPT27 | Others | Unspecified | Activity | = | 129.33 | % | PMID[527217] |
☑ 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 NPC29799 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 | NPC477939 |
1.0 | High Similarity | NPC156502 |
1.0 | High Similarity | NPC54743 |
1.0 | High Similarity | NPC10737 |
1.0 | High Similarity | NPC177160 |
1.0 | High Similarity | NPC263367 |
1.0 | High Similarity | NPC209985 |
0.9845 | High Similarity | NPC193026 |
0.9845 | High Similarity | NPC49603 |
0.9845 | High Similarity | NPC187616 |
0.9767 | High Similarity | NPC26394 |
0.9699 | High Similarity | NPC87725 |
0.9699 | High Similarity | NPC471414 |
0.9699 | High Similarity | NPC263261 |
0.969 | High Similarity | NPC230219 |
0.9627 | High Similarity | NPC253878 |
0.9538 | High Similarity | NPC18842 |
0.9535 | High Similarity | NPC257582 |
0.9535 | High Similarity | NPC42300 |
0.9535 | High Similarity | NPC187998 |
0.9535 | High Similarity | NPC77040 |
0.9535 | High Similarity | NPC153739 |
0.9535 | High Similarity | NPC242807 |
0.9535 | High Similarity | NPC145305 |
0.9535 | High Similarity | NPC241522 |
0.9535 | High Similarity | NPC174495 |
0.9535 | High Similarity | NPC92164 |
0.9535 | High Similarity | NPC64201 |
0.9485 | High Similarity | NPC474444 |
0.9485 | High Similarity | NPC264706 |
0.9485 | High Similarity | NPC284881 |
0.9485 | High Similarity | NPC93433 |
0.9481 | High Similarity | NPC131971 |
0.9474 | High Similarity | NPC477938 |
0.9462 | High Similarity | NPC277804 |
0.9457 | High Similarity | NPC475875 |
0.9416 | High Similarity | NPC163898 |
0.9394 | High Similarity | NPC16485 |
0.9394 | High Similarity | NPC478085 |
0.9385 | High Similarity | NPC143483 |
0.938 | High Similarity | NPC128208 |
0.938 | High Similarity | NPC21867 |
0.938 | High Similarity | NPC11258 |
0.938 | High Similarity | NPC282703 |
0.938 | High Similarity | NPC45774 |
0.938 | High Similarity | NPC184733 |
0.938 | High Similarity | NPC470084 |
0.938 | High Similarity | NPC129570 |
0.9348 | High Similarity | NPC260397 |
0.9343 | High Similarity | NPC12641 |
0.9343 | High Similarity | NPC280092 |
0.9343 | High Similarity | NPC45257 |
0.9343 | High Similarity | NPC93323 |
0.9333 | High Similarity | NPC254759 |
0.9333 | High Similarity | NPC309124 |
0.9333 | High Similarity | NPC184797 |
0.9333 | High Similarity | NPC160283 |
0.9313 | High Similarity | NPC228346 |
0.9313 | High Similarity | NPC7171 |
0.9313 | High Similarity | NPC27843 |
0.9313 | High Similarity | NPC115207 |
0.9313 | High Similarity | NPC158079 |
0.9313 | High Similarity | NPC40432 |
0.9313 | High Similarity | NPC161557 |
0.9302 | High Similarity | NPC147821 |
0.9302 | High Similarity | NPC183181 |
0.9302 | High Similarity | NPC118787 |
0.9302 | High Similarity | NPC118533 |
0.9302 | High Similarity | NPC111247 |
0.9302 | High Similarity | NPC98745 |
0.9302 | High Similarity | NPC163332 |
0.9302 | High Similarity | NPC41706 |
0.9302 | High Similarity | NPC319625 |
0.9302 | High Similarity | NPC292056 |
0.9302 | High Similarity | NPC165045 |
0.9281 | High Similarity | NPC31325 |
0.9281 | High Similarity | NPC15956 |
0.9281 | High Similarity | NPC193473 |
0.9281 | High Similarity | NPC275284 |
0.9281 | High Similarity | NPC114505 |
0.9281 | High Similarity | NPC213074 |
0.9281 | High Similarity | NPC224674 |
0.927 | High Similarity | NPC47633 |
0.927 | High Similarity | NPC85264 |
0.927 | High Similarity | NPC102044 |
0.927 | High Similarity | NPC477616 |
0.9265 | High Similarity | NPC311530 |
0.9259 | High Similarity | NPC232164 |
0.9259 | High Similarity | NPC236306 |
0.9259 | High Similarity | NPC473739 |
0.9259 | High Similarity | NPC260741 |
0.9259 | High Similarity | NPC292882 |
0.9259 | High Similarity | NPC70682 |
0.9254 | High Similarity | NPC77861 |
0.9248 | High Similarity | NPC287745 |
0.9242 | High Similarity | NPC207400 |
0.9242 | High Similarity | NPC181049 |
0.9231 | High Similarity | NPC472968 |
0.9225 | High Similarity | NPC58607 |
0.9225 | High Similarity | NPC206882 |
0.9225 | High Similarity | NPC191037 |
0.9225 | High Similarity | NPC178284 |
0.9214 | High Similarity | NPC473408 |
0.9203 | High Similarity | NPC63879 |
0.9197 | High Similarity | NPC107161 |
0.9179 | High Similarity | NPC256262 |
0.9173 | High Similarity | NPC158331 |
0.9173 | High Similarity | NPC475840 |
0.916 | High Similarity | NPC86030 |
0.916 | High Similarity | NPC5851 |
0.9154 | High Similarity | NPC21563 |
0.9154 | High Similarity | NPC5428 |
0.9147 | High Similarity | NPC81641 |
0.9147 | High Similarity | NPC148627 |
0.9147 | High Similarity | NPC194519 |
0.9143 | High Similarity | NPC21776 |
0.9143 | High Similarity | NPC101376 |
0.9143 | High Similarity | NPC16269 |
0.9137 | High Similarity | NPC43508 |
0.9137 | High Similarity | NPC181615 |
0.9137 | High Similarity | NPC476301 |
0.9124 | High Similarity | NPC247291 |
0.9124 | High Similarity | NPC471389 |
0.9124 | High Similarity | NPC35216 |
0.9111 | High Similarity | NPC16435 |
0.9111 | High Similarity | NPC470802 |
0.9111 | High Similarity | NPC306441 |
0.9111 | High Similarity | NPC270456 |
0.9111 | High Similarity | NPC472334 |
0.9111 | High Similarity | NPC162659 |
0.9111 | High Similarity | NPC265433 |
0.9111 | High Similarity | NPC472336 |
0.9111 | High Similarity | NPC248727 |
0.9104 | High Similarity | NPC471942 |
0.9104 | High Similarity | NPC326095 |
0.9104 | High Similarity | NPC67247 |
0.9104 | High Similarity | NPC244983 |
0.9098 | High Similarity | NPC175067 |
0.9098 | High Similarity | NPC4940 |
0.9098 | High Similarity | NPC204215 |
0.9085 | High Similarity | NPC98624 |
0.9084 | High Similarity | NPC72529 |
0.9084 | High Similarity | NPC474178 |
0.9084 | High Similarity | NPC252307 |
0.9084 | High Similarity | NPC245826 |
0.9078 | High Similarity | NPC236166 |
0.9071 | High Similarity | NPC324492 |
0.9071 | High Similarity | NPC317053 |
0.907 | High Similarity | NPC48990 |
0.907 | High Similarity | NPC109822 |
0.907 | High Similarity | NPC114901 |
0.907 | High Similarity | NPC293701 |
0.907 | High Similarity | NPC94276 |
0.9065 | High Similarity | NPC471667 |
0.9065 | High Similarity | NPC217635 |
0.9065 | High Similarity | NPC79429 |
0.9065 | High Similarity | NPC473108 |
0.9058 | High Similarity | NPC476356 |
0.9058 | High Similarity | NPC41782 |
0.9058 | High Similarity | NPC59841 |
0.9058 | High Similarity | NPC475891 |
0.9058 | High Similarity | NPC2613 |
0.9058 | High Similarity | NPC204347 |
0.9051 | High Similarity | NPC55793 |
0.9051 | High Similarity | NPC27495 |
0.9051 | High Similarity | NPC259519 |
0.9037 | High Similarity | NPC112939 |
0.9037 | High Similarity | NPC112246 |
0.9037 | High Similarity | NPC94750 |
0.9037 | High Similarity | NPC121812 |
0.9037 | High Similarity | NPC47398 |
0.9037 | High Similarity | NPC234333 |
0.9037 | High Similarity | NPC99572 |
0.9037 | High Similarity | NPC61946 |
0.9037 | High Similarity | NPC472337 |
0.9037 | High Similarity | NPC473413 |
0.9037 | High Similarity | NPC470356 |
0.9037 | High Similarity | NPC126409 |
0.9037 | High Similarity | NPC474206 |
0.9037 | High Similarity | NPC101624 |
0.9037 | High Similarity | NPC260898 |
0.9037 | High Similarity | NPC134968 |
0.9037 | High Similarity | NPC93783 |
0.9037 | High Similarity | NPC184938 |
0.903 | High Similarity | NPC170185 |
0.9023 | High Similarity | NPC474017 |
0.9023 | High Similarity | NPC472597 |
0.9007 | High Similarity | NPC328567 |
0.9007 | High Similarity | NPC327412 |
0.9007 | High Similarity | NPC320970 |
0.9007 | High Similarity | NPC320671 |
0.9 | High Similarity | NPC469557 |
0.9 | High Similarity | NPC180953 |
0.8993 | High Similarity | NPC185307 |
0.8993 | High Similarity | NPC470950 |
0.8993 | High Similarity | NPC474104 |
0.8992 | High Similarity | NPC471693 |
0.8992 | High Similarity | NPC473451 |
0.8992 | High Similarity | NPC317769 |
0.8992 | High Similarity | NPC280704 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC29799 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 |
---|---|---|---|
0.8872 | High Similarity | NPD3027 | Phase 3 |
0.8815 | High Similarity | NPD1613 | Approved |
0.8815 | High Similarity | NPD1612 | Clinical (unspecified phase) |
0.8519 | High Similarity | NPD1529 | Clinical (unspecified phase) |
0.8444 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8444 | Intermediate Similarity | NPD2861 | Phase 2 |
0.8273 | Intermediate Similarity | NPD4060 | Phase 1 |
0.8261 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.8194 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.8194 | Intermediate Similarity | NPD6674 | Discontinued |
0.8143 | Intermediate Similarity | NPD3620 | Phase 2 |
0.8143 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.814 | Intermediate Similarity | NPD5283 | Phase 1 |
0.8116 | Intermediate Similarity | NPD4908 | Phase 1 |
0.8 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7984 | Intermediate Similarity | NPD228 | Approved |
0.7974 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7956 | Intermediate Similarity | NPD8651 | Approved |
0.7917 | Intermediate Similarity | NPD5588 | Approved |
0.7908 | Intermediate Similarity | NPD1934 | Approved |
0.7885 | Intermediate Similarity | NPD6234 | Discontinued |
0.7883 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7868 | Intermediate Similarity | NPD3705 | Approved |
0.7847 | Intermediate Similarity | NPD4538 | Approved |
0.7847 | Intermediate Similarity | NPD4537 | Clinical (unspecified phase) |
0.7847 | Intermediate Similarity | NPD4536 | Approved |
0.7829 | Intermediate Similarity | NPD3021 | Approved |
0.7829 | Intermediate Similarity | NPD3022 | Approved |
0.7808 | Intermediate Similarity | NPD5762 | Approved |
0.7808 | Intermediate Similarity | NPD5763 | Approved |
0.7801 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7792 | Intermediate Similarity | NPD37 | Approved |
0.7785 | Intermediate Similarity | NPD5058 | Phase 3 |
0.777 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7762 | Intermediate Similarity | NPD1558 | Phase 1 |
0.7756 | Intermediate Similarity | NPD3882 | Suspended |
0.7756 | Intermediate Similarity | NPD4965 | Approved |
0.7756 | Intermediate Similarity | NPD4966 | Approved |
0.7756 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7754 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7752 | Intermediate Similarity | NPD2684 | Approved |
0.7746 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD7157 | Approved |
0.7737 | Intermediate Similarity | NPD1091 | Approved |
0.7708 | Intermediate Similarity | NPD5735 | Approved |
0.7708 | Intermediate Similarity | NPD6355 | Discontinued |
0.7704 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7698 | Intermediate Similarity | NPD6696 | Suspended |
0.7674 | Intermediate Similarity | NPD290 | Approved |
0.7673 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7671 | Intermediate Similarity | NPD5960 | Phase 3 |
0.766 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7654 | Intermediate Similarity | NPD7228 | Approved |
0.7654 | Intermediate Similarity | NPD3818 | Discontinued |
0.7652 | Intermediate Similarity | NPD7843 | Approved |
0.7647 | Intermediate Similarity | NPD1653 | Approved |
0.7647 | Intermediate Similarity | NPD1357 | Approved |
0.764 | Intermediate Similarity | NPD2489 | Approved |
0.764 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD27 | Approved |
0.764 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.764 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7628 | Intermediate Similarity | NPD2801 | Approved |
0.7626 | Intermediate Similarity | NPD4749 | Approved |
0.7612 | Intermediate Similarity | NPD6671 | Approved |
0.761 | Intermediate Similarity | NPD5494 | Approved |
0.76 | Intermediate Similarity | NPD2677 | Approved |
0.7584 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7584 | Intermediate Similarity | NPD4237 | Approved |
0.758 | Intermediate Similarity | NPD2560 | Approved |
0.758 | Intermediate Similarity | NPD2563 | Approved |
0.7578 | Intermediate Similarity | NPD2970 | Approved |
0.7578 | Intermediate Similarity | NPD2969 | Approved |
0.7568 | Intermediate Similarity | NPD6003 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD6002 | Phase 3 |
0.7568 | Intermediate Similarity | NPD6005 | Phase 3 |
0.7568 | Intermediate Similarity | NPD6004 | Phase 3 |
0.7568 | Intermediate Similarity | NPD7266 | Discontinued |
0.7568 | Intermediate Similarity | NPD6006 | Clinical (unspecified phase) |
0.7533 | Intermediate Similarity | NPD4109 | Clinical (unspecified phase) |
0.7533 | Intermediate Similarity | NPD4110 | Phase 3 |
0.7532 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7517 | Intermediate Similarity | NPD2424 | Discontinued |
0.7516 | Intermediate Similarity | NPD3051 | Approved |
0.7516 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD2983 | Phase 2 |
0.75 | Intermediate Similarity | NPD2982 | Phase 2 |
0.75 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7485 | Intermediate Similarity | NPD7310 | Approved |
0.7485 | Intermediate Similarity | NPD7313 | Approved |
0.7485 | Intermediate Similarity | NPD7311 | Approved |
0.7485 | Intermediate Similarity | NPD7312 | Approved |
0.7469 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7467 | Intermediate Similarity | NPD3060 | Approved |
0.7467 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7465 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7456 | Intermediate Similarity | NPD4663 | Approved |
0.7455 | Intermediate Similarity | NPD7074 | Phase 3 |
0.745 | Intermediate Similarity | NPD1375 | Discontinued |
0.744 | Intermediate Similarity | NPD7309 | Approved |
0.7432 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7432 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7429 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7417 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7415 | Intermediate Similarity | NPD6653 | Approved |
0.7405 | Intermediate Similarity | NPD2977 | Approved |
0.7405 | Intermediate Similarity | NPD2978 | Approved |
0.7397 | Intermediate Similarity | NPD4140 | Approved |
0.7397 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7394 | Intermediate Similarity | NPD7054 | Approved |
0.7394 | Intermediate Similarity | NPD3094 | Phase 2 |
0.7386 | Intermediate Similarity | NPD1511 | Approved |
0.7386 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7383 | Intermediate Similarity | NPD2161 | Phase 2 |
0.7381 | Intermediate Similarity | NPD4577 | Approved |
0.7381 | Intermediate Similarity | NPD4578 | Approved |
0.7379 | Intermediate Similarity | NPD6798 | Discontinued |
0.7376 | Intermediate Similarity | NPD5327 | Phase 3 |
0.7358 | Intermediate Similarity | NPD6374 | Clinical (unspecified phase) |
0.7351 | Intermediate Similarity | NPD4162 | Approved |
0.7349 | Intermediate Similarity | NPD7472 | Approved |
0.7347 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7347 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7346 | Intermediate Similarity | NPD8127 | Discontinued |
0.7343 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7338 | Intermediate Similarity | NPD5125 | Phase 3 |
0.7338 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7338 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7338 | Intermediate Similarity | NPD5126 | Approved |
0.7338 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7338 | Intermediate Similarity | NPD6516 | Phase 2 |
0.7338 | Intermediate Similarity | NPD5846 | Approved |
0.7328 | Intermediate Similarity | NPD968 | Approved |
0.7325 | Intermediate Similarity | NPD4380 | Phase 2 |
0.732 | Intermediate Similarity | NPD6666 | Approved |
0.732 | Intermediate Similarity | NPD6667 | Approved |
0.7315 | Intermediate Similarity | NPD7033 | Discontinued |
0.731 | Intermediate Similarity | NPD7906 | Approved |
0.731 | Intermediate Similarity | NPD7095 | Approved |
0.7305 | Intermediate Similarity | NPD2231 | Phase 2 |
0.7305 | Intermediate Similarity | NPD2235 | Phase 2 |
0.7303 | Intermediate Similarity | NPD4535 | Phase 3 |
0.7303 | Intermediate Similarity | NPD3892 | Phase 2 |
0.7301 | Intermediate Similarity | NPD6071 | Discontinued |
0.7297 | Intermediate Similarity | NPD2157 | Approved |
0.7296 | Intermediate Similarity | NPD5773 | Approved |
0.7296 | Intermediate Similarity | NPD5772 | Approved |
0.7296 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7294 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.729 | Intermediate Similarity | NPD7527 | Clinical (unspecified phase) |
0.729 | Intermediate Similarity | NPD52 | Approved |
0.729 | Intermediate Similarity | NPD1512 | Approved |
0.729 | Intermediate Similarity | NPD7526 | Approved |
0.7287 | Intermediate Similarity | NPD291 | Approved |
0.7284 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7278 | Intermediate Similarity | NPD6072 | Discontinued |
0.7273 | Intermediate Similarity | NPD1774 | Approved |
0.7267 | Intermediate Similarity | NPD7975 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD6559 | Discontinued |
0.7261 | Intermediate Similarity | NPD6055 | Clinical (unspecified phase) |
0.726 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7255 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.725 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7246 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7244 | Intermediate Similarity | NPD5976 | Discontinued |
0.7241 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7234 | Intermediate Similarity | NPD3092 | Approved |
0.723 | Intermediate Similarity | NPD3657 | Discovery |
0.7226 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7226 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7222 | Intermediate Similarity | NPD5709 | Phase 3 |
0.7222 | Intermediate Similarity | NPD3691 | Phase 2 |
0.7222 | Intermediate Similarity | NPD3690 | Phase 2 |
0.7215 | Intermediate Similarity | NPD4678 | Approved |
0.7215 | Intermediate Similarity | NPD4675 | Approved |
0.7214 | Intermediate Similarity | NPD4626 | Approved |
0.7211 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7211 | Intermediate Similarity | NPD1726 | Clinical (unspecified phase) |
0.7202 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7197 | Intermediate Similarity | NPD3686 | Approved |
0.7197 | Intermediate Similarity | NPD3687 | Approved |
0.7195 | Intermediate Similarity | NPD6232 | Discontinued |
0.7188 | Intermediate Similarity | NPD5929 | Approved |
0.7183 | Intermediate Similarity | NPD1608 | Approved |
0.7181 | Intermediate Similarity | NPD4097 | Suspended |
0.7181 | Intermediate Similarity | NPD6353 | Approved |
0.7174 | Intermediate Similarity | NPD7340 | Approved |
0.7171 | Intermediate Similarity | NPD7037 | Approved |
0.7169 | Intermediate Similarity | NPD7473 | Discontinued |
0.7163 | Intermediate Similarity | NPD3496 | Discontinued |
0.7162 | Intermediate Similarity | NPD5837 | Clinical (unspecified phase) |
0.7161 | Intermediate Similarity | NPD7040 | Clinical (unspecified phase) |
0.7161 | Intermediate Similarity | NPD7041 | Phase 2 |
0.716 | Intermediate Similarity | NPD7075 | Discontinued |
0.716 | Intermediate Similarity | NPD7240 | Approved |
0.716 | Intermediate Similarity | NPD7251 | Discontinued |
0.7152 | Intermediate Similarity | NPD6032 | Approved |
0.7152 | Intermediate Similarity | NPD2935 | Discontinued |
0.7143 | Intermediate Similarity | NPD5691 | 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.