Molecular Weight:   | 360.16 |
Volume:   | 365.729 |
LogP:   | 2.314 |
LogD:   | 2.671 |
LogS:   | -3.104 |
# Rotatable Bonds:   | 6 |
TPSA:   | 88.38 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 3 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.734 |
Synthetic Accessibility Score:   | 3.433 |
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:   | -4.795 |
MDCK Permeability:   | 7.048579846014036e-06 |
Pgp-inhibitor:   | 0.008 |
Pgp-substrate:   | 0.595 |
Human Intestinal Absorption (HIA):   | 0.013 |
20% Bioavailability (F20%):   | 0.061 |
30% Bioavailability (F30%):   | 0.02 |
Blood-Brain-Barrier Penetration (BBB):   | 0.124 |
Plasma Protein Binding (PPB):   | 92.26113891601562% |
Volume Distribution (VD):   | 0.754 |
Pgp-substrate:   | 9.944589614868164% |
CYP1A2-inhibitor:   | 0.233 |
CYP1A2-substrate:   | 0.906 |
CYP2C19-inhibitor:   | 0.222 |
CYP2C19-substrate:   | 0.599 |
CYP2C9-inhibitor:   | 0.593 |
CYP2C9-substrate:   | 0.808 |
CYP2D6-inhibitor:   | 0.464 |
CYP2D6-substrate:   | 0.879 |
CYP3A4-inhibitor:   | 0.731 |
CYP3A4-substrate:   | 0.535 |
Clearance (CL):   | 13.249 |
Half-life (T1/2):   | 0.876 |
hERG Blockers:   | 0.134 |
Human Hepatotoxicity (H-HT):   | 0.187 |
Drug-inuced Liver Injury (DILI):   | 0.195 |
AMES Toxicity:   | 0.172 |
Rat Oral Acute Toxicity:   | 0.061 |
Maximum Recommended Daily Dose:   | 0.177 |
Skin Sensitization:   | 0.929 |
Carcinogencity:   | 0.458 |
Eye Corrosion:   | 0.007 |
Eye Irritation:   | 0.929 |
Respiratory Toxicity:   | 0.367 |
Natural Product ID:   | NPC187998 |
Common Name*:   | (-)-Lariciresinol |
IUPAC Name:   | 4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol |
Synonyms:   | |
Standard InCHIKey:   | MHXCIKYXNYCMHY-SXGZJXTBSA-N |
Standard InCHI:   | InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m1/s1 |
SMILES:   | COc1cc(ccc1O)C[C@@H]1CO[C@@H](c2ccc(c(c2)OC)O)[C@@H]1CO |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL487997 |
PubChem CID:   |
23815394 |
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 |
---|---|---|---|---|---|---|---|---|
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seeds | n.a. | DOI[10.1002/ejlt.201100207] | |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11746-997-0093-1] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seeds | n.a. | DOI[10.5219/332] | |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[11000020] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | seed | n.a. |
PMID[11540412] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16651764] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18078747] |
NPO12339 | Daphne feddei | Species | Thymelaeaceae | Eukaryota | stem bark | Kunming, Yunnan Province, China | n.a. |
PMID[18986199] |
NPO6329 | Abies chensiensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19435338] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[21401114] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21916433] |
NPO19803 | Oxytropis ochrocephala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22494026] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[23558238] |
NPO14508 | Aconitum heterophyllum | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[24156713] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24417583] |
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] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[26923696] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26988298] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27228307] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31150241] |
NPO6329 | Abies chensiensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31557016] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31860304] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[32004936] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32223193] |
NPO4035 | Daphne odora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32997496] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8882438] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seed Oil | n.a. | n.a. | Database[FooDB] |
NPO19303 | Auricularia auricula-judae | Species | Auriculariaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18816 | Lindera glauca | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12444 | Astragalus sinicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4035 | Daphne odora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19303 | Auricularia auricula-judae | Species | Auriculariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14508 | Aconitum heterophyllum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23754 | Solanum aculeatissimum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19303 | Auricularia auricula-judae | Species | Auriculariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12444 | Astragalus sinicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4035 | Daphne odora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14508 | Aconitum heterophyllum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9069 | Persicaria tinctoria | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16416 | Serratula strangulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18816 | Lindera glauca | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18393 | Eugenia sandwicensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12444 | Astragalus sinicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | 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] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4035 | Daphne odora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22589 | Clematis armandii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29008 | Coptis teeta | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23035 | Clematis montana | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9069 | Persicaria tinctoria | Species | Polygonaceae | 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] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | 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] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO6329 | Abies chensiensis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18247 | Globicephala melas | Species | Delphinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7037 | Rumohra adiantiformis | Species | Dryopteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14015 | Salacia cordata | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19303 | Auricularia auricula-judae | Species | Auriculariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14508 | Aconitum heterophyllum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18816 | Lindera glauca | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10705 | Marshallia graminifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18393 | Eugenia sandwicensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12376 | Baccharis macraei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17135 | Mikania goyazensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15287 | Vernonia megapotamica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9069 | Persicaria tinctoria | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19406 | Chrysanthemum leptophyllum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19048 | Pinellia ternata | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13505 | Grateloupia livida | Species | Halymeniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4035 | Daphne odora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29008 | Coptis teeta | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1711 | Eupatorium buniifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6911 | Nummularia discreta | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10882 | Acer caudatifolium | Species | Aceraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16416 | Serratula strangulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12444 | Astragalus sinicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5504 | Verbascum salviifolium | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10211 | Pajanelia multijuga | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17558 | Cynoglossum formosanum | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23754 | Solanum aculeatissimum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1206 | Aspergillus citricus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12339 | Daphne feddei | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21329 | Ilyonectria destructans | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3278 | Spongia communis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19479 | Trametes feei | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19803 | Oxytropis ochrocephala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8439 | Lecanora stenotropa | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26542 | Rubia cordifolia | Species | Rubiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT596 | Organism | Lolium multiflorum | Lolium multiflorum | Inhibition | = | -57.2 | % | PMID[470410] |
NPT596 | Organism | Lolium multiflorum | Lolium multiflorum | Inhibition | = | 80.0 | % | PMID[470410] |
NPT596 | Organism | Lolium multiflorum | Lolium multiflorum | GI | = | -17.1 | % | PMID[470410] |
NPT596 | Organism | Lolium multiflorum | Lolium multiflorum | GI | = | -44.3 | % | PMID[470410] |
NPT364 | Organism | Lactuca sativa | Lactuca sativa | GI | = | -13.3 | % | PMID[470410] |
NPT364 | Organism | Lactuca sativa | Lactuca sativa | GI | = | -8.2 | % | PMID[470410] |
☑ 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 NPC187998 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 | NPC153739 |
1.0 | High Similarity | NPC42300 |
1.0 | High Similarity | NPC257582 |
1.0 | High Similarity | NPC145305 |
1.0 | High Similarity | NPC242807 |
1.0 | High Similarity | NPC241522 |
1.0 | High Similarity | NPC92164 |
1.0 | High Similarity | NPC77040 |
1.0 | High Similarity | NPC174495 |
1.0 | High Similarity | NPC64201 |
0.9919 | High Similarity | NPC475875 |
0.9919 | High Similarity | NPC277804 |
0.9837 | High Similarity | NPC129570 |
0.9837 | High Similarity | NPC11258 |
0.9837 | High Similarity | NPC128208 |
0.9837 | High Similarity | NPC21867 |
0.9837 | High Similarity | NPC45774 |
0.9837 | High Similarity | NPC184733 |
0.9837 | High Similarity | NPC470084 |
0.9837 | High Similarity | NPC282703 |
0.976 | High Similarity | NPC228346 |
0.976 | High Similarity | NPC158079 |
0.976 | High Similarity | NPC115207 |
0.976 | High Similarity | NPC40432 |
0.976 | High Similarity | NPC7171 |
0.976 | High Similarity | NPC27843 |
0.976 | High Similarity | NPC161557 |
0.9756 | High Similarity | NPC118533 |
0.9756 | High Similarity | NPC165045 |
0.9685 | High Similarity | NPC287745 |
0.9683 | High Similarity | NPC207400 |
0.9683 | High Similarity | NPC181049 |
0.9675 | High Similarity | NPC206882 |
0.9606 | High Similarity | NPC158331 |
0.9597 | High Similarity | NPC5428 |
0.9593 | High Similarity | NPC148627 |
0.9535 | High Similarity | NPC263367 |
0.9535 | High Similarity | NPC10737 |
0.9535 | High Similarity | NPC54743 |
0.9535 | High Similarity | NPC209985 |
0.9535 | High Similarity | NPC477939 |
0.9535 | High Similarity | NPC177160 |
0.9535 | High Similarity | NPC29799 |
0.9535 | High Similarity | NPC156502 |
0.9531 | High Similarity | NPC244983 |
0.9531 | High Similarity | NPC67247 |
0.9531 | High Similarity | NPC326095 |
0.9528 | High Similarity | NPC204215 |
0.9528 | High Similarity | NPC175067 |
0.9528 | High Similarity | NPC4940 |
0.952 | High Similarity | NPC245826 |
0.952 | High Similarity | NPC252307 |
0.952 | High Similarity | NPC474178 |
0.9457 | High Similarity | NPC101624 |
0.9457 | High Similarity | NPC184938 |
0.9457 | High Similarity | NPC126409 |
0.9457 | High Similarity | NPC99572 |
0.9449 | High Similarity | NPC474017 |
0.944 | High Similarity | NPC292056 |
0.944 | High Similarity | NPC163332 |
0.944 | High Similarity | NPC41706 |
0.944 | High Similarity | NPC183181 |
0.944 | High Similarity | NPC319625 |
0.944 | High Similarity | NPC111247 |
0.944 | High Similarity | NPC147821 |
0.944 | High Similarity | NPC118787 |
0.9431 | High Similarity | NPC31344 |
0.9431 | High Similarity | NPC473451 |
0.9431 | High Similarity | NPC317769 |
0.9431 | High Similarity | NPC471693 |
0.9431 | High Similarity | NPC280704 |
0.9385 | High Similarity | NPC471988 |
0.9385 | High Similarity | NPC77861 |
0.938 | High Similarity | NPC193026 |
0.938 | High Similarity | NPC471942 |
0.938 | High Similarity | NPC49603 |
0.938 | High Similarity | NPC187616 |
0.9375 | High Similarity | NPC106739 |
0.9375 | High Similarity | NPC471505 |
0.936 | High Similarity | NPC178284 |
0.936 | High Similarity | NPC58607 |
0.936 | High Similarity | NPC191037 |
0.935 | High Similarity | NPC85488 |
0.9313 | High Similarity | NPC281780 |
0.9308 | High Similarity | NPC34103 |
0.9308 | High Similarity | NPC24490 |
0.9308 | High Similarity | NPC135777 |
0.9308 | High Similarity | NPC141765 |
0.9308 | High Similarity | NPC165155 |
0.9308 | High Similarity | NPC142547 |
0.9302 | High Similarity | NPC26394 |
0.9291 | High Similarity | NPC170844 |
0.9291 | High Similarity | NPC476968 |
0.9291 | High Similarity | NPC86030 |
0.9291 | High Similarity | NPC5851 |
0.928 | High Similarity | NPC194519 |
0.9268 | High Similarity | NPC126935 |
0.9268 | High Similarity | NPC312713 |
0.9268 | High Similarity | NPC113865 |
0.9268 | High Similarity | NPC57268 |
0.9268 | High Similarity | NPC172676 |
0.9268 | High Similarity | NPC262156 |
0.9268 | High Similarity | NPC473853 |
0.9268 | High Similarity | NPC54872 |
0.9268 | High Similarity | NPC343720 |
0.9268 | High Similarity | NPC470212 |
0.9268 | High Similarity | NPC312675 |
0.9268 | High Similarity | NPC216929 |
0.9268 | High Similarity | NPC324571 |
0.9268 | High Similarity | NPC184651 |
0.9268 | High Similarity | NPC65933 |
0.9268 | High Similarity | NPC476343 |
0.9268 | High Similarity | NPC470804 |
0.9248 | High Similarity | NPC87725 |
0.9248 | High Similarity | NPC471414 |
0.9248 | High Similarity | NPC472711 |
0.9248 | High Similarity | NPC263261 |
0.9242 | High Similarity | NPC88640 |
0.9242 | High Similarity | NPC193666 |
0.9242 | High Similarity | NPC123526 |
0.9231 | High Similarity | NPC478085 |
0.9225 | High Similarity | NPC253105 |
0.9225 | High Similarity | NPC230219 |
0.9225 | High Similarity | NPC201587 |
0.9219 | High Similarity | NPC143483 |
0.9219 | High Similarity | NPC173308 |
0.9219 | High Similarity | NPC181079 |
0.9213 | High Similarity | NPC186843 |
0.9213 | High Similarity | NPC470213 |
0.9213 | High Similarity | NPC206615 |
0.9213 | High Similarity | NPC72529 |
0.9213 | High Similarity | NPC98631 |
0.92 | High Similarity | NPC257682 |
0.92 | High Similarity | NPC18449 |
0.92 | High Similarity | NPC146355 |
0.92 | High Similarity | NPC131747 |
0.92 | High Similarity | NPC34902 |
0.92 | High Similarity | NPC94276 |
0.92 | High Similarity | NPC109822 |
0.92 | High Similarity | NPC293701 |
0.92 | High Similarity | NPC114901 |
0.92 | High Similarity | NPC121783 |
0.92 | High Similarity | NPC48990 |
0.9187 | High Similarity | NPC207613 |
0.9179 | High Similarity | NPC476356 |
0.9179 | High Similarity | NPC253878 |
0.9173 | High Similarity | NPC184797 |
0.9173 | High Similarity | NPC55793 |
0.9173 | High Similarity | NPC309124 |
0.9173 | High Similarity | NPC254759 |
0.9173 | High Similarity | NPC160283 |
0.9167 | High Similarity | NPC474039 |
0.916 | High Similarity | NPC93783 |
0.9147 | High Similarity | NPC470096 |
0.9147 | High Similarity | NPC472597 |
0.9147 | High Similarity | NPC470095 |
0.9134 | High Similarity | NPC127587 |
0.9111 | High Similarity | NPC477616 |
0.9111 | High Similarity | NPC477898 |
0.9111 | High Similarity | NPC470950 |
0.9111 | High Similarity | NPC185307 |
0.9106 | High Similarity | NPC232316 |
0.9106 | High Similarity | NPC95614 |
0.9106 | High Similarity | NPC165133 |
0.9106 | High Similarity | NPC56214 |
0.9106 | High Similarity | NPC177475 |
0.9106 | High Similarity | NPC117780 |
0.9106 | High Similarity | NPC242885 |
0.9106 | High Similarity | NPC227217 |
0.9106 | High Similarity | NPC148615 |
0.9106 | High Similarity | NPC35071 |
0.9104 | High Similarity | NPC311530 |
0.9104 | High Similarity | NPC470372 |
0.9104 | High Similarity | NPC100675 |
0.9098 | High Similarity | NPC232164 |
0.9098 | High Similarity | NPC236306 |
0.9098 | High Similarity | NPC473739 |
0.9098 | High Similarity | NPC292882 |
0.9084 | High Similarity | NPC311256 |
0.9077 | High Similarity | NPC160991 |
0.9077 | High Similarity | NPC18842 |
0.9077 | High Similarity | NPC219671 |
0.9077 | High Similarity | NPC184447 |
0.9077 | High Similarity | NPC470752 |
0.9077 | High Similarity | NPC259742 |
0.9077 | High Similarity | NPC16208 |
0.9077 | High Similarity | NPC104077 |
0.9077 | High Similarity | NPC147616 |
0.9077 | High Similarity | NPC7903 |
0.9077 | High Similarity | NPC35932 |
0.907 | High Similarity | NPC275950 |
0.907 | High Similarity | NPC472338 |
0.9062 | High Similarity | NPC472968 |
0.9055 | High Similarity | NPC285725 |
0.9055 | High Similarity | NPC112571 |
0.9055 | High Similarity | NPC50683 |
0.9055 | High Similarity | NPC76451 |
0.9044 | High Similarity | NPC264706 |
0.9044 | High Similarity | NPC284881 |
0.9044 | High Similarity | NPC470097 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC187998 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 |
---|---|---|---|
0.9291 | High Similarity | NPD3027 | Phase 3 |
0.8647 | High Similarity | NPD1613 | Approved |
0.8647 | High Similarity | NPD1612 | Clinical (unspecified phase) |
0.8537 | High Similarity | NPD5283 | Phase 1 |
0.8374 | Intermediate Similarity | NPD228 | Approved |
0.837 | Intermediate Similarity | NPD3620 | Phase 2 |
0.837 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.8346 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8271 | Intermediate Similarity | NPD2861 | Phase 2 |
0.8271 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8231 | Intermediate Similarity | NPD3705 | Approved |
0.8211 | Intermediate Similarity | NPD3021 | Approved |
0.8211 | Intermediate Similarity | NPD3022 | Approved |
0.8106 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD1357 | Approved |
0.7961 | Intermediate Similarity | NPD6234 | Discontinued |
0.7941 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7902 | Intermediate Similarity | NPD4237 | Approved |
0.7902 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7887 | Intermediate Similarity | NPD7266 | Discontinued |
0.7867 | Intermediate Similarity | NPD37 | Approved |
0.7842 | Intermediate Similarity | NPD1558 | Phase 1 |
0.7842 | Intermediate Similarity | NPD4060 | Phase 1 |
0.784 | Intermediate Similarity | NPD2684 | Approved |
0.7836 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7836 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7829 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7829 | Intermediate Similarity | NPD4965 | Approved |
0.7829 | Intermediate Similarity | NPD7157 | Approved |
0.7829 | Intermediate Similarity | NPD4966 | Approved |
0.7826 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.782 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7778 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD3060 | Approved |
0.7778 | Intermediate Similarity | NPD6674 | Discontinued |
0.7761 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7748 | Intermediate Similarity | NPD1934 | Approved |
0.7746 | Intermediate Similarity | NPD5588 | Approved |
0.7737 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7734 | Intermediate Similarity | NPD7843 | Approved |
0.7722 | Intermediate Similarity | NPD7228 | Approved |
0.7704 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7697 | Intermediate Similarity | NPD2977 | Approved |
0.7697 | Intermediate Similarity | NPD2978 | Approved |
0.7687 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD4536 | Approved |
0.7676 | Intermediate Similarity | NPD4537 | Clinical (unspecified phase) |
0.7676 | Intermediate Similarity | NPD4538 | Approved |
0.766 | Intermediate Similarity | NPD5735 | Approved |
0.7639 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7619 | Intermediate Similarity | NPD5058 | Phase 3 |
0.7603 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7603 | Intermediate Similarity | NPD4109 | Clinical (unspecified phase) |
0.7603 | Intermediate Similarity | NPD4110 | Phase 3 |
0.7597 | Intermediate Similarity | NPD3882 | Suspended |
0.7591 | Intermediate Similarity | NPD3094 | Phase 2 |
0.7589 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7582 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7576 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7556 | Intermediate Similarity | NPD1091 | Approved |
0.7551 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7535 | Intermediate Similarity | NPD6355 | Discontinued |
0.7534 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7519 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7518 | Intermediate Similarity | NPD8651 | Approved |
0.7517 | Intermediate Similarity | NPD5762 | Approved |
0.7517 | Intermediate Similarity | NPD5763 | Approved |
0.7517 | Intermediate Similarity | NPD1375 | Discontinued |
0.7516 | Intermediate Similarity | NPD7199 | Phase 2 |
0.75 | Intermediate Similarity | NPD5960 | Phase 3 |
0.75 | Intermediate Similarity | NPD3818 | Discontinued |
0.7484 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7484 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7483 | Intermediate Similarity | NPD1653 | Approved |
0.7483 | Intermediate Similarity | NPD6653 | Approved |
0.748 | Intermediate Similarity | NPD290 | Approved |
0.748 | Intermediate Similarity | NPD3020 | Approved |
0.7468 | Intermediate Similarity | NPD2801 | Approved |
0.7448 | Intermediate Similarity | NPD2161 | Phase 2 |
0.7447 | Intermediate Similarity | NPD5111 | Phase 2 |
0.7447 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7447 | Intermediate Similarity | NPD5109 | Approved |
0.7447 | Intermediate Similarity | NPD5110 | Phase 2 |
0.7445 | Intermediate Similarity | NPD4749 | Approved |
0.7432 | Intermediate Similarity | NPD2677 | Approved |
0.7432 | Intermediate Similarity | NPD6190 | Approved |
0.7426 | Intermediate Similarity | NPD3092 | Approved |
0.7424 | Intermediate Similarity | NPD6671 | Approved |
0.7419 | Intermediate Similarity | NPD2560 | Approved |
0.7419 | Intermediate Similarity | NPD6374 | Clinical (unspecified phase) |
0.7419 | Intermediate Similarity | NPD2563 | Approved |
0.7415 | Intermediate Similarity | NPD4162 | Approved |
0.7413 | Intermediate Similarity | NPD3657 | Discovery |
0.741 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.741 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7407 | Intermediate Similarity | NPD5846 | Approved |
0.7407 | Intermediate Similarity | NPD5125 | Phase 3 |
0.7407 | Intermediate Similarity | NPD6516 | Phase 2 |
0.7407 | Intermediate Similarity | NPD5126 | Approved |
0.7402 | Intermediate Similarity | NPD968 | Approved |
0.74 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7394 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7376 | Intermediate Similarity | NPD7095 | Approved |
0.7376 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7375 | Intermediate Similarity | NPD2489 | Approved |
0.7375 | Intermediate Similarity | NPD27 | Approved |
0.7372 | Intermediate Similarity | NPD2231 | Phase 2 |
0.7372 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7372 | Intermediate Similarity | NPD2235 | Phase 2 |
0.736 | Intermediate Similarity | NPD291 | Approved |
0.7355 | Intermediate Similarity | NPD5773 | Approved |
0.7355 | Intermediate Similarity | NPD5772 | Approved |
0.7351 | Intermediate Similarity | NPD7526 | Approved |
0.7351 | Intermediate Similarity | NPD7527 | Clinical (unspecified phase) |
0.7351 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7351 | Intermediate Similarity | NPD52 | Approved |
0.7349 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7343 | Intermediate Similarity | NPD4140 | Approved |
0.7325 | Intermediate Similarity | NPD7975 | Clinical (unspecified phase) |
0.7324 | Intermediate Similarity | NPD3144 | Approved |
0.7324 | Intermediate Similarity | NPD3145 | Approved |
0.732 | Intermediate Similarity | NPD6055 | Clinical (unspecified phase) |
0.732 | Intermediate Similarity | NPD4005 | Discontinued |
0.7319 | Intermediate Similarity | NPD5327 | Phase 3 |
0.7317 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7315 | Intermediate Similarity | NPD5241 | Discontinued |
0.7312 | Intermediate Similarity | NPD2970 | Approved |
0.7312 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD2969 | Approved |
0.7305 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7301 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7285 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7273 | Intermediate Similarity | NPD4678 | Approved |
0.7273 | Intermediate Similarity | NPD4675 | Approved |
0.7273 | Intermediate Similarity | NPD1726 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7266 | Intermediate Similarity | NPD6696 | Suspended |
0.726 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.726 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7259 | Intermediate Similarity | NPD3091 | Approved |
0.7255 | Intermediate Similarity | NPD3687 | Approved |
0.7255 | Intermediate Similarity | NPD3686 | Approved |
0.725 | Intermediate Similarity | NPD3051 | Approved |
0.7246 | Intermediate Similarity | NPD2232 | Approved |
0.7246 | Intermediate Similarity | NPD2233 | Approved |
0.7246 | Intermediate Similarity | NPD2230 | Approved |
0.7246 | Intermediate Similarity | NPD1608 | Approved |
0.7244 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.7239 | Intermediate Similarity | NPD7054 | Approved |
0.7236 | Intermediate Similarity | NPD2859 | Approved |
0.7236 | Intermediate Similarity | NPD2860 | Approved |
0.7234 | Intermediate Similarity | NPD9494 | Approved |
0.7233 | Intermediate Similarity | NPD5494 | Approved |
0.7229 | Intermediate Similarity | NPD7313 | Approved |
0.7229 | Intermediate Similarity | NPD7312 | Approved |
0.7229 | Intermediate Similarity | NPD7311 | Approved |
0.7229 | Intermediate Similarity | NPD7310 | Approved |
0.7222 | Intermediate Similarity | NPD3062 | Approved |
0.7222 | Intermediate Similarity | NPD5837 | Clinical (unspecified phase) |
0.7222 | Intermediate Similarity | NPD3059 | Approved |
0.7222 | Intermediate Similarity | NPD3061 | Approved |
0.7219 | Intermediate Similarity | NPD4357 | Discontinued |
0.7219 | Intermediate Similarity | NPD1511 | Approved |
0.7212 | Intermediate Similarity | NPD7240 | Approved |
0.7203 | Intermediate Similarity | NPD6798 | Discontinued |
0.7202 | Intermediate Similarity | NPD4663 | Approved |
0.7195 | Intermediate Similarity | NPD7472 | Approved |
0.7194 | Intermediate Similarity | NPD6583 | Phase 3 |
0.7194 | Intermediate Similarity | NPD6582 | Phase 2 |
0.7192 | Intermediate Similarity | NPD6895 | Approved |
0.7192 | Intermediate Similarity | NPD6896 | Approved |
0.7188 | Intermediate Similarity | NPD8127 | Discontinued |
0.7186 | Intermediate Similarity | NPD7309 | Approved |
0.7171 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7163 | Intermediate Similarity | NPD4624 | Approved |
0.7162 | Intermediate Similarity | NPD6003 | Clinical (unspecified phase) |
0.7162 | Intermediate Similarity | NPD6004 | Phase 3 |
0.7162 | Intermediate Similarity | NPD3540 | Phase 1 |
0.7162 | Intermediate Similarity | NPD6005 | Phase 3 |
0.7162 | Intermediate Similarity | NPD6006 | Clinical (unspecified phase) |
0.7162 | Intermediate Similarity | NPD6002 | Phase 3 |
0.7161 | Intermediate Similarity | NPD4380 | Phase 2 |
0.7154 | Intermediate Similarity | NPD2934 | Approved |
0.7154 | Intermediate Similarity | NPD9296 | Approved |
0.7154 | Intermediate Similarity | NPD2933 | Approved |
0.7153 | Intermediate Similarity | NPD2667 | Approved |
0.7153 | Intermediate Similarity | NPD9381 | Approved |
0.7153 | Intermediate Similarity | NPD9384 | Approved |
0.7153 | Intermediate Similarity | NPD2668 | Approved |
0.7143 | Intermediate Similarity | NPD4210 | Discontinued |
0.7143 | Intermediate Similarity | NPD7033 | Discontinued |
0.7143 | Intermediate Similarity | NPD6071 | Discontinued |
0.7134 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7133 | Intermediate Similarity | NPD3892 | Phase 2 |
0.7133 | Intermediate Similarity | NPD6658 | Clinical (unspecified phase) |
0.7133 | Intermediate Similarity | NPD4535 | Phase 3 |
0.7132 | Intermediate Similarity | NPD1182 | 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.