Molecular Weight:   | 358.14 |
Volume:   | 357.173 |
LogP:   | 2.08 |
LogD:   | 2.62 |
LogS:   | -4.024 |
# Rotatable Bonds:   | 4 |
TPSA:   | 77.38 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 2 |
# Rings:   | 4 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.874 |
Synthetic Accessibility Score:   | 3.679 |
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:   | -4.849 |
MDCK Permeability:   | 1.509168214397505e-05 |
Pgp-inhibitor:   | 0.004 |
Pgp-substrate:   | 0.323 |
Human Intestinal Absorption (HIA):   | 0.005 |
20% Bioavailability (F20%):   | 0.014 |
30% Bioavailability (F30%):   | 0.007 |
Blood-Brain-Barrier Penetration (BBB):   | 0.015 |
Plasma Protein Binding (PPB):   | 94.6217269897461% |
Volume Distribution (VD):   | 0.57 |
Pgp-substrate:   | 6.732779026031494% |
CYP1A2-inhibitor:   | 0.053 |
CYP1A2-substrate:   | 0.881 |
CYP2C19-inhibitor:   | 0.11 |
CYP2C19-substrate:   | 0.659 |
CYP2C9-inhibitor:   | 0.436 |
CYP2C9-substrate:   | 0.714 |
CYP2D6-inhibitor:   | 0.379 |
CYP2D6-substrate:   | 0.82 |
CYP3A4-inhibitor:   | 0.321 |
CYP3A4-substrate:   | 0.587 |
Clearance (CL):   | 5.662 |
Half-life (T1/2):   | 0.644 |
hERG Blockers:   | 0.348 |
Human Hepatotoxicity (H-HT):   | 0.238 |
Drug-inuced Liver Injury (DILI):   | 0.847 |
AMES Toxicity:   | 0.227 |
Rat Oral Acute Toxicity:   | 0.145 |
Maximum Recommended Daily Dose:   | 0.842 |
Skin Sensitization:   | 0.943 |
Carcinogencity:   | 0.14 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.91 |
Respiratory Toxicity:   | 0.86 |
Natural Product ID:   | NPC115207 |
Common Name*:   | (-)-Pinoresinol |
IUPAC Name:   | 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
Synonyms:   | (-)-Pinoresinol |
Standard InCHIKey:   | HGXBRUKMWQGOIE-FEBSWUBLSA-N |
Standard InCHI:   | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1 |
SMILES:   | COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL460862 |
PubChem CID:   |
12309637 |
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] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1007/s00217-007-0799-1] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11746-997-0093-1] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | flower | n.a. | DOI[10.1016/j.foodchem.2011.01.077] |
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] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11348221] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | seed | n.a. |
PMID[11540412] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | tuber | n.a. |
PMID[12913245] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1293938] |
NPO9642 | Brassica fruticulosa | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14518939] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | flower | n.a. |
PMID[15481244] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15620261] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | fruit | n.a. | n.a. |
PMID[15844957] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16181762] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[16378361] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16651764] |
NPO2211 | Solanum nigrum | Species | Solanaceae | Eukaryota | Whole plant | n.a. | steroidal saponins |
PMID[16933867] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17156960] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | fruits | Tahiti | n.a. |
PMID[17378609] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[17480098] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | roots | n.a. | n.a. |
PMID[18044843] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[18076142] |
NPO12339 | Daphne feddei | Species | Thymelaeaceae | Eukaryota | stem bark | Kunming, Yunnan Province, China | n.a. |
PMID[18986199] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19435339] |
NPO4001 | Berberis koreana | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19813743] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[21401114] |
NPO4001 | Berberis koreana | Species | Berberidaceae | Eukaryota | trunk | Jeju island, Korea | 2005-Dec |
PMID[21420296] |
NPO4001 | Berberis koreana | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21420296] |
NPO2462 | Machilus robusta | Species | Lauraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21627109] |
NPO2462 | Machilus robusta | Species | Lauraceae | Eukaryota | bark | n.a. | n.a. |
PMID[21627109] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21916433] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[22223386] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | Lateral roots | n.a. | n.a. |
PMID[22607495] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[22628040] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[22907155] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[23225552] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[23558238] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23707213] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[23707213] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[24190290] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24190290] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24224843] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24417583] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24793215] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26422318] |
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] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27196335] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27228307] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | root | n.a. |
PMID[27761113] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28218000] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30676026] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30892884] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[31150241] |
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] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[32083868] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32223193] |
NPO21349 | Punica granatum | Species | Lythraceae | 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] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Stem Bark | n.a. | n.a. | Database[FooDB] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Twig | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Root Bark | n.a. | n.a. | Database[FooDB] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO13757 | Coptis japonica | 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] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14108 | Nardostachys jatamansi | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2211 | Solanum nigrum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14108 | Nardostachys jatamansi | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12128 | Ipomoea purpurea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2211 | Solanum nigrum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | 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] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4902 | Aconitum carmichaelii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2211 | Solanum nigrum | Species | Solanaceae | 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] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14108 | Nardostachys jatamansi | Species | Caprifoliaceae | 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] |
NPO22589 | Clematis armandii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12128 | Ipomoea purpurea | Species | Convolvulaceae | 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] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | 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] |
NPO4902 | Aconitum carmichaelii | 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] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19805 | Forsythia viridissima | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14108 | Nardostachys jatamansi | Species | Caprifoliaceae | 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] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2211 | Solanum nigrum | Species | Solanaceae | 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] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | 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] |
NPO21349 | Punica granatum | Species | Lythraceae | 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] |
NPO9069 | Persicaria tinctoria | Species | Polygonaceae | 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] |
NPO7490 | Aconitum japonicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9642 | Brassica fruticulosa | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2211 | Solanum nigrum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9069 | Persicaria tinctoria | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17039 | Pharbitis nil | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24778 | Sesamum orientale | Species | Pedaliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21387 | Forsythia suspensa | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9756 | Daphne genkwa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4323 | Morinda citrifolia | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2462 | Machilus robusta | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12128 | Ipomoea purpurea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14108 | Nardostachys jatamansi | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17434 | Sambucus williamsii | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4001 | Berberis koreana | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29008 | Coptis teeta | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21349 | Punica granatum | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22622 | Coptis deltoidea | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12339 | Daphne feddei | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25114 | Linum usitatissimum | Species | Linaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4554 | Isatis tinctoria | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13757 | Coptis japonica | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5649 | Coptis chinensis | Species | Ranunculaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT570 | Individual Protein | Arachidonate 5-lipoxygenase | Homo sapiens | IC50 | = | 13800.0 | nM | PMID[468441] |
NPT257 | Individual Protein | Arachidonate 15-lipoxygenase | Oryctolagus cuniculus | IC50 | = | 3500.0 | nM | PMID[468441] |
NPT31 | Individual Protein | Cyclooxygenase-2 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[468441] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 266000.0 | nM | PMID[468443] |
NPT34 | Cell Line | BV-2 | Mus musculus | IC50 | = | 26190.0 | nM | PMID[468444] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[468444] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | IC50 | = | 26600.0 | nM | PMID[468444] |
NPT574 | Cell Line | XF498 | Homo sapiens | IC50 | = | 13320.0 | nM | PMID[468444] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | IC50 | > | 30000.0 | nM | PMID[468444] |
NPT681 | Cell Line | PC-12 | Rattus norvegicus | Activity | = | 73.2 | % | PMID[468445] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 18690.0 | nM | PMID[468447] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | > | 10.0 | ug.mL-1 | PMID[468442] |
☑ 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 NPC115207 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 | NPC27843 |
1.0 | High Similarity | NPC158079 |
1.0 | High Similarity | NPC40432 |
1.0 | High Similarity | NPC228346 |
1.0 | High Similarity | NPC161557 |
1.0 | High Similarity | NPC7171 |
0.992 | High Similarity | NPC181049 |
0.992 | High Similarity | NPC207400 |
0.9762 | High Similarity | NPC4940 |
0.976 | High Similarity | NPC241522 |
0.976 | High Similarity | NPC42300 |
0.976 | High Similarity | NPC257582 |
0.976 | High Similarity | NPC153739 |
0.976 | High Similarity | NPC242807 |
0.976 | High Similarity | NPC77040 |
0.976 | High Similarity | NPC145305 |
0.976 | High Similarity | NPC174495 |
0.976 | High Similarity | NPC64201 |
0.976 | High Similarity | NPC187998 |
0.976 | High Similarity | NPC92164 |
0.9758 | High Similarity | NPC11258 |
0.9758 | High Similarity | NPC184733 |
0.9758 | High Similarity | NPC128208 |
0.9758 | High Similarity | NPC129570 |
0.9758 | High Similarity | NPC282703 |
0.9758 | High Similarity | NPC45774 |
0.9758 | High Similarity | NPC21867 |
0.9688 | High Similarity | NPC99572 |
0.9688 | High Similarity | NPC126409 |
0.9683 | High Similarity | NPC277804 |
0.968 | High Similarity | NPC475875 |
0.96 | High Similarity | NPC470084 |
0.9535 | High Similarity | NPC142547 |
0.9535 | High Similarity | NPC141765 |
0.9535 | High Similarity | NPC135777 |
0.9535 | High Similarity | NPC165155 |
0.9535 | High Similarity | NPC24490 |
0.9535 | High Similarity | NPC34103 |
0.9531 | High Similarity | NPC158331 |
0.952 | High Similarity | NPC165045 |
0.952 | High Similarity | NPC118533 |
0.9466 | High Similarity | NPC123526 |
0.9466 | High Similarity | NPC88640 |
0.9466 | High Similarity | NPC193666 |
0.9457 | High Similarity | NPC67247 |
0.9457 | High Similarity | NPC287745 |
0.9453 | High Similarity | NPC175067 |
0.9453 | High Similarity | NPC204215 |
0.944 | High Similarity | NPC206882 |
0.9435 | High Similarity | NPC257682 |
0.9435 | High Similarity | NPC121783 |
0.9435 | High Similarity | NPC34902 |
0.9435 | High Similarity | NPC131747 |
0.9435 | High Similarity | NPC18449 |
0.9435 | High Similarity | NPC146355 |
0.9365 | High Similarity | NPC5428 |
0.936 | High Similarity | NPC148627 |
0.9355 | High Similarity | NPC31344 |
0.9355 | High Similarity | NPC317769 |
0.9313 | High Similarity | NPC54743 |
0.9313 | High Similarity | NPC156502 |
0.9313 | High Similarity | NPC471988 |
0.9313 | High Similarity | NPC177160 |
0.9313 | High Similarity | NPC10737 |
0.9313 | High Similarity | NPC209985 |
0.9313 | High Similarity | NPC263367 |
0.9313 | High Similarity | NPC477939 |
0.9313 | High Similarity | NPC29799 |
0.9308 | High Similarity | NPC49603 |
0.9308 | High Similarity | NPC326095 |
0.9308 | High Similarity | NPC471942 |
0.9308 | High Similarity | NPC193026 |
0.9308 | High Similarity | NPC187616 |
0.9308 | High Similarity | NPC244983 |
0.9302 | High Similarity | NPC471505 |
0.9291 | High Similarity | NPC252307 |
0.9291 | High Similarity | NPC245826 |
0.9291 | High Similarity | NPC474178 |
0.9248 | High Similarity | NPC177868 |
0.9248 | High Similarity | NPC55793 |
0.9242 | High Similarity | NPC281780 |
0.9237 | High Similarity | NPC184938 |
0.9237 | High Similarity | NPC101624 |
0.9225 | High Similarity | NPC474017 |
0.9213 | High Similarity | NPC292056 |
0.9213 | High Similarity | NPC118787 |
0.9213 | High Similarity | NPC147821 |
0.9213 | High Similarity | NPC111247 |
0.9213 | High Similarity | NPC163332 |
0.9213 | High Similarity | NPC183181 |
0.9213 | High Similarity | NPC41706 |
0.9213 | High Similarity | NPC319625 |
0.92 | High Similarity | NPC471693 |
0.92 | High Similarity | NPC280704 |
0.92 | High Similarity | NPC473451 |
0.9194 | High Similarity | NPC126935 |
0.9194 | High Similarity | NPC57268 |
0.9194 | High Similarity | NPC312713 |
0.9194 | High Similarity | NPC172676 |
0.9194 | High Similarity | NPC65933 |
0.9194 | High Similarity | NPC216929 |
0.9185 | High Similarity | NPC477898 |
0.9185 | High Similarity | NPC298317 |
0.9185 | High Similarity | NPC255566 |
0.9185 | High Similarity | NPC265154 |
0.9167 | High Similarity | NPC77861 |
0.9154 | High Similarity | NPC259742 |
0.9154 | High Similarity | NPC219671 |
0.9154 | High Similarity | NPC147616 |
0.9154 | High Similarity | NPC106739 |
0.9154 | High Similarity | NPC104077 |
0.9141 | High Similarity | NPC222127 |
0.9141 | High Similarity | NPC82862 |
0.9134 | High Similarity | NPC58607 |
0.9134 | High Similarity | NPC178284 |
0.9134 | High Similarity | NPC191037 |
0.912 | High Similarity | NPC85488 |
0.9118 | High Similarity | NPC470097 |
0.9118 | High Similarity | NPC84181 |
0.9118 | High Similarity | NPC114119 |
0.9118 | High Similarity | NPC471415 |
0.9104 | High Similarity | NPC160283 |
0.9104 | High Similarity | NPC254759 |
0.9104 | High Similarity | NPC184797 |
0.9104 | High Similarity | NPC309124 |
0.9091 | High Similarity | NPC18576 |
0.9084 | High Similarity | NPC26394 |
0.9084 | High Similarity | NPC169973 |
0.907 | High Similarity | NPC170844 |
0.907 | High Similarity | NPC476968 |
0.907 | High Similarity | NPC5851 |
0.907 | High Similarity | NPC86030 |
0.9062 | High Similarity | NPC8050 |
0.9062 | High Similarity | NPC473093 |
0.9062 | High Similarity | NPC473092 |
0.9062 | High Similarity | NPC127587 |
0.9055 | High Similarity | NPC194519 |
0.9051 | High Similarity | NPC279298 |
0.9051 | High Similarity | NPC223185 |
0.9051 | High Similarity | NPC22150 |
0.9051 | High Similarity | NPC38041 |
0.9044 | High Similarity | NPC12728 |
0.9044 | High Similarity | NPC185071 |
0.904 | High Similarity | NPC262156 |
0.904 | High Similarity | NPC470804 |
0.904 | High Similarity | NPC184651 |
0.904 | High Similarity | NPC324571 |
0.904 | High Similarity | NPC343720 |
0.904 | High Similarity | NPC54872 |
0.904 | High Similarity | NPC470212 |
0.904 | High Similarity | NPC473853 |
0.904 | High Similarity | NPC476343 |
0.904 | High Similarity | NPC312675 |
0.904 | High Similarity | NPC113865 |
0.9037 | High Similarity | NPC87725 |
0.9037 | High Similarity | NPC472711 |
0.9037 | High Similarity | NPC471414 |
0.9037 | High Similarity | NPC263261 |
0.9032 | High Similarity | NPC95614 |
0.9032 | High Similarity | NPC227217 |
0.9032 | High Similarity | NPC56214 |
0.9032 | High Similarity | NPC232316 |
0.9032 | High Similarity | NPC242885 |
0.9032 | High Similarity | NPC165133 |
0.9032 | High Similarity | NPC117780 |
0.903 | High Similarity | NPC236306 |
0.903 | High Similarity | NPC292882 |
0.903 | High Similarity | NPC473739 |
0.903 | High Similarity | NPC232164 |
0.9015 | High Similarity | NPC47181 |
0.9015 | High Similarity | NPC478085 |
0.9008 | High Similarity | NPC253105 |
0.9008 | High Similarity | NPC201587 |
0.9008 | High Similarity | NPC230219 |
0.9 | High Similarity | NPC275950 |
0.9 | High Similarity | NPC173308 |
0.9 | High Similarity | NPC143483 |
0.9 | High Similarity | NPC181079 |
0.8992 | High Similarity | NPC165128 |
0.8992 | High Similarity | NPC186843 |
0.8992 | High Similarity | NPC54321 |
0.8992 | High Similarity | NPC98631 |
0.8992 | High Similarity | NPC57119 |
0.8992 | High Similarity | NPC328682 |
0.8992 | High Similarity | NPC158471 |
0.8992 | High Similarity | NPC470213 |
0.8992 | High Similarity | NPC226862 |
0.8992 | High Similarity | NPC206615 |
0.8992 | High Similarity | NPC72529 |
0.8992 | High Similarity | NPC281864 |
0.8986 | High Similarity | NPC317053 |
0.8986 | High Similarity | NPC112861 |
0.8986 | High Similarity | NPC324492 |
0.8984 | High Similarity | NPC50683 |
0.8984 | High Similarity | NPC112571 |
0.8984 | High Similarity | NPC76451 |
0.8984 | High Similarity | NPC285725 |
0.8976 | High Similarity | NPC293701 |
0.8976 | High Similarity | NPC94276 |
0.8976 | High Similarity | NPC48990 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC115207 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 |
---|---|---|---|
0.907 | High Similarity | NPD3027 | Phase 3 |
0.8468 | Intermediate Similarity | NPD5283 | Phase 1 |
0.8444 | Intermediate Similarity | NPD1613 | Approved |
0.8444 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.8306 | Intermediate Similarity | NPD228 | Approved |
0.8284 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8209 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8209 | Intermediate Similarity | NPD2861 | Phase 2 |
0.8175 | Intermediate Similarity | NPD3620 | Phase 2 |
0.8175 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.8168 | Intermediate Similarity | NPD3705 | Approved |
0.8146 | Intermediate Similarity | NPD6234 | Discontinued |
0.8145 | Intermediate Similarity | NPD3021 | Approved |
0.8145 | Intermediate Similarity | NPD3022 | Approved |
0.8045 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7895 | Intermediate Similarity | NPD4966 | Approved |
0.7895 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7895 | Intermediate Similarity | NPD4965 | Approved |
0.7883 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7803 | Intermediate Similarity | NPD1357 | Approved |
0.7786 | Intermediate Similarity | NPD1558 | Phase 1 |
0.7786 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7785 | Intermediate Similarity | NPD7228 | Approved |
0.7778 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7778 | Intermediate Similarity | NPD2983 | Phase 2 |
0.777 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7761 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7755 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7724 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7724 | Intermediate Similarity | NPD4237 | Approved |
0.7708 | Intermediate Similarity | NPD7266 | Discontinued |
0.7704 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7697 | Intermediate Similarity | NPD1934 | Approved |
0.7697 | Intermediate Similarity | NPD37 | Approved |
0.7681 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7647 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7638 | Intermediate Similarity | NPD2684 | Approved |
0.7634 | Intermediate Similarity | NPD7157 | Approved |
0.7606 | Intermediate Similarity | NPD5735 | Approved |
0.7603 | Intermediate Similarity | NPD6674 | Discontinued |
0.7603 | Intermediate Similarity | NPD3060 | Approved |
0.7603 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7586 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.7569 | Intermediate Similarity | NPD5588 | Approved |
0.7551 | Intermediate Similarity | NPD4109 | Clinical (unspecified phase) |
0.7551 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7551 | Intermediate Similarity | NPD4110 | Phase 3 |
0.7548 | Intermediate Similarity | NPD3882 | Suspended |
0.7538 | Intermediate Similarity | NPD7843 | Approved |
0.7532 | Intermediate Similarity | NPD2977 | Approved |
0.7532 | Intermediate Similarity | NPD2978 | Approved |
0.7532 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7519 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7517 | Intermediate Similarity | NPD2161 | Phase 2 |
0.75 | Intermediate Similarity | NPD4538 | Approved |
0.75 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD4536 | Approved |
0.75 | Intermediate Similarity | NPD4537 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD6355 | Discontinued |
0.7468 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7466 | Intermediate Similarity | NPD1375 | Discontinued |
0.7463 | Intermediate Similarity | NPD1548 | Phase 1 |
0.745 | Intermediate Similarity | NPD5058 | Phase 3 |
0.7419 | Intermediate Similarity | NPD3020 | Approved |
0.7419 | Intermediate Similarity | NPD2801 | Approved |
0.7413 | Intermediate Similarity | NPD2238 | Phase 2 |
0.741 | Intermediate Similarity | NPD3094 | Phase 2 |
0.741 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7394 | Intermediate Similarity | NPD5111 | Phase 2 |
0.7394 | Intermediate Similarity | NPD5109 | Approved |
0.7394 | Intermediate Similarity | NPD5110 | Phase 2 |
0.7391 | Intermediate Similarity | NPD4749 | Approved |
0.7375 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7372 | Intermediate Similarity | NPD1091 | Approved |
0.7368 | Intermediate Similarity | NPD6671 | Approved |
0.7365 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7361 | Intermediate Similarity | NPD3657 | Discovery |
0.7357 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7351 | Intermediate Similarity | NPD4123 | Phase 3 |
0.7347 | Intermediate Similarity | NPD5762 | Approved |
0.7347 | Intermediate Similarity | NPD5763 | Approved |
0.7346 | Intermediate Similarity | NPD3818 | Discontinued |
0.7344 | Intermediate Similarity | NPD968 | Approved |
0.7343 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7338 | Intermediate Similarity | NPD8651 | Approved |
0.7329 | Intermediate Similarity | NPD5960 | Phase 3 |
0.7329 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7329 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7329 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7325 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7324 | Intermediate Similarity | NPD7095 | Approved |
0.7324 | Intermediate Similarity | NPD4625 | Phase 3 |
0.732 | Intermediate Similarity | NPD1653 | Approved |
0.7315 | Intermediate Similarity | NPD4628 | Phase 3 |
0.731 | Intermediate Similarity | NPD6653 | Approved |
0.7303 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7287 | Intermediate Similarity | NPD290 | Approved |
0.7273 | Intermediate Similarity | NPD3145 | Approved |
0.7273 | Intermediate Similarity | NPD3144 | Approved |
0.7273 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD6055 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD7240 | Approved |
0.7267 | Intermediate Similarity | NPD2677 | Approved |
0.7267 | Intermediate Similarity | NPD6190 | Approved |
0.7266 | Intermediate Similarity | NPD5327 | Phase 3 |
0.7261 | Intermediate Similarity | NPD2560 | Approved |
0.7261 | Intermediate Similarity | NPD6374 | Clinical (unspecified phase) |
0.7261 | Intermediate Similarity | NPD2563 | Approved |
0.7254 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7248 | Intermediate Similarity | NPD4162 | Approved |
0.7246 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD3092 | Approved |
0.7237 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7234 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7226 | Intermediate Similarity | NPD5846 | Approved |
0.7226 | Intermediate Similarity | NPD4675 | Approved |
0.7226 | Intermediate Similarity | NPD5126 | Approved |
0.7226 | Intermediate Similarity | NPD5125 | Phase 3 |
0.7226 | Intermediate Similarity | NPD4678 | Approved |
0.7226 | Intermediate Similarity | NPD6516 | Phase 2 |
0.7222 | Intermediate Similarity | NPD27 | Approved |
0.7222 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7222 | Intermediate Similarity | NPD2489 | Approved |
0.7222 | Intermediate Similarity | NPD1726 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7214 | Intermediate Similarity | NPD6696 | Suspended |
0.7211 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7211 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7208 | Intermediate Similarity | NPD4210 | Discontinued |
0.7197 | Intermediate Similarity | NPD5772 | Approved |
0.7197 | Intermediate Similarity | NPD5773 | Approved |
0.7194 | Intermediate Similarity | NPD2230 | Approved |
0.7194 | Intermediate Similarity | NPD2235 | Phase 2 |
0.7194 | Intermediate Similarity | NPD1608 | Approved |
0.7194 | Intermediate Similarity | NPD2233 | Approved |
0.7194 | Intermediate Similarity | NPD2231 | Phase 2 |
0.7194 | Intermediate Similarity | NPD2232 | Approved |
0.7192 | Intermediate Similarity | NPD6353 | Approved |
0.719 | Intermediate Similarity | NPD52 | Approved |
0.719 | Intermediate Similarity | NPD7527 | Clinical (unspecified phase) |
0.719 | Intermediate Similarity | NPD7526 | Approved |
0.7188 | Intermediate Similarity | NPD5494 | Approved |
0.7186 | Intermediate Similarity | NPD7312 | Approved |
0.7186 | Intermediate Similarity | NPD7313 | Approved |
0.7186 | Intermediate Similarity | NPD7311 | Approved |
0.7186 | Intermediate Similarity | NPD7310 | Approved |
0.7183 | Intermediate Similarity | NPD9494 | Approved |
0.7177 | Intermediate Similarity | NPD2860 | Approved |
0.7177 | Intermediate Similarity | NPD2859 | Approved |
0.7172 | Intermediate Similarity | NPD4140 | Approved |
0.7172 | Intermediate Similarity | NPD5837 | Clinical (unspecified phase) |
0.7171 | Intermediate Similarity | NPD1511 | Approved |
0.7171 | Intermediate Similarity | NPD4357 | Discontinued |
0.717 | Intermediate Similarity | NPD7975 | Clinical (unspecified phase) |
0.7169 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7165 | Intermediate Similarity | NPD291 | Approved |
0.7161 | Intermediate Similarity | NPD4005 | Discontinued |
0.716 | Intermediate Similarity | NPD2969 | Approved |
0.716 | Intermediate Similarity | NPD2970 | Approved |
0.7153 | Intermediate Similarity | NPD6798 | Discontinued |
0.7152 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7152 | Intermediate Similarity | NPD5241 | Discontinued |
0.7143 | Intermediate Similarity | NPD6583 | Phase 3 |
0.7143 | Intermediate Similarity | NPD7309 | Approved |
0.7143 | Intermediate Similarity | NPD6582 | Phase 2 |
0.7143 | Intermediate Similarity | NPD6895 | Approved |
0.7143 | Intermediate Similarity | NPD6896 | Approved |
0.7114 | Intermediate Similarity | NPD6006 | Clinical (unspecified phase) |
0.7114 | Intermediate Similarity | NPD3540 | Phase 1 |
0.7114 | Intermediate Similarity | NPD6004 | Phase 3 |
0.7114 | Intermediate Similarity | NPD6005 | Phase 3 |
0.7114 | Intermediate Similarity | NPD6002 | Phase 3 |
0.7114 | Intermediate Similarity | NPD6003 | Clinical (unspecified phase) |
0.7113 | Intermediate Similarity | NPD4624 | Approved |
0.7101 | Intermediate Similarity | NPD2667 | Approved |
0.7101 | Intermediate Similarity | NPD2668 | Approved |
0.7099 | Intermediate Similarity | NPD3051 | Approved |
0.7097 | Intermediate Similarity | NPD2933 | Approved |
0.7097 | Intermediate Similarity | NPD9296 | Approved |
0.7097 | Intermediate Similarity | NPD3687 | Approved |
0.7097 | Intermediate Similarity | NPD2934 | Approved |
0.7097 | Intermediate Similarity | NPD3686 | Approved |
0.7091 | Intermediate Similarity | NPD7054 | Approved |
0.7089 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.7086 | Intermediate Similarity | NPD6658 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD4578 | Approved |
0.7083 | Intermediate Similarity | NPD4577 | Approved |
0.708 | Intermediate Similarity | NPD3091 | Approved |
0.708 | Intermediate Similarity | NPD1182 | Approved |
0.7078 | Intermediate Similarity | NPD1512 | Approved |
0.7071 | Intermediate Similarity | NPD1840 | Phase 2 |
0.7067 | Intermediate Similarity | NPD7037 | Approved |
0.7059 | Intermediate Similarity | NPD4663 | Approved |
0.7055 | Intermediate Similarity | NPD3062 | Approved |
0.7055 | Intermediate Similarity | NPD3059 | Approved |
0.7055 | Intermediate Similarity | NPD3061 | Approved |
0.7048 | Intermediate Similarity | NPD7472 | Approved |
0.7047 | Intermediate Similarity | NPD3539 | Phase 1 |
0.7047 | Intermediate Similarity | NPD2438 | Suspended |
0.7045 | Intermediate Similarity | NPD5451 | 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.