Molecular Weight:   | 594.16 |
Volume:   | 543.527 |
LogP:   | -0.052 |
LogD:   | 0.02 |
LogS:   | -4.388 |
# Rotatable Bonds:   | 6 |
TPSA:   | 249.2 |
# H-Bond Aceptor:   | 15 |
# H-Bond Donor:   | 9 |
# Rings:   | 5 |
# Heavy Atoms:   | 15 |
QED Drug-Likeness Score:   | 0.159 |
Synthetic Accessibility Score:   | 4.68 |
Fsp3:   | 0.444 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.411 |
MDCK Permeability:   | 1.4464696505456232e-05 |
Pgp-inhibitor:   | 0.01 |
Pgp-substrate:   | 0.952 |
Human Intestinal Absorption (HIA):   | 0.689 |
20% Bioavailability (F20%):   | 0.009 |
30% Bioavailability (F30%):   | 0.998 |
Blood-Brain-Barrier Penetration (BBB):   | 0.07 |
Plasma Protein Binding (PPB):   | 88.91934967041016% |
Volume Distribution (VD):   | 0.695 |
Pgp-substrate:   | 10.227953910827637% |
CYP1A2-inhibitor:   | 0.064 |
CYP1A2-substrate:   | 0.055 |
CYP2C19-inhibitor:   | 0.034 |
CYP2C19-substrate:   | 0.054 |
CYP2C9-inhibitor:   | 0.011 |
CYP2C9-substrate:   | 0.203 |
CYP2D6-inhibitor:   | 0.06 |
CYP2D6-substrate:   | 0.134 |
CYP3A4-inhibitor:   | 0.039 |
CYP3A4-substrate:   | 0.007 |
Clearance (CL):   | 1.162 |
Half-life (T1/2):   | 0.74 |
hERG Blockers:   | 0.406 |
Human Hepatotoxicity (H-HT):   | 0.081 |
Drug-inuced Liver Injury (DILI):   | 0.979 |
AMES Toxicity:   | 0.799 |
Rat Oral Acute Toxicity:   | 0.071 |
Maximum Recommended Daily Dose:   | 0.003 |
Skin Sensitization:   | 0.401 |
Carcinogencity:   | 0.126 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.268 |
Respiratory Toxicity:   | 0.011 |
Natural Product ID:   | NPC173582 |
Common Name*:   | Kaempferol-3-O-Rutinoside |
IUPAC Name:   | 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | RTATXGUCZHCSNG-WLPGYADJSA-N |
Standard InCHI:   | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17-,18-,20+,21+,22+,23-,26+,27+/m1/s1 |
SMILES:   | Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL398138 |
PubChem CID:   |
20055286 |
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 |
---|---|---|---|---|---|---|---|---|
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1002/elan.200403102] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1002/hlca.19270100148] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodchem.2012.02.124] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Flowers | n.a. | n.a. | DOI[10.1016/j.foodcont.2014.02.001] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94055-X] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(01)00320-X] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | flower | n.a. | DOI[10.3390/70200245] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[10336650] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[11077184] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11520216] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11738417] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12088434] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[12467621] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[12828478] |
NPO17729 | Tephrosia toxicaria | Species | Geometridae | Eukaryota | n.a. | stem | n.a. |
PMID[14510590] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | Petals | n.a. | n.a. |
PMID[15043425] |
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] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679315] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | root | n.a. |
PMID[16212233] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[1624939] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252923] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17027268] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[17328234] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[17624889] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[18321056] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18611049] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18768384] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19476340] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19715321] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19931461] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[20467822] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20476749] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20815207] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | bark | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[21319773] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[21319773] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21462031] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21707257] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower | n.a. |
PMID[21804227] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21912858] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[21936523] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[21936523] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | flower buds | Henan province, China | 2005-MAY |
PMID[21942812] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | flower bud | n.a. |
PMID[21942812] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22060189] |
NPO11041 | Ips pini | Species | Curculionidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22101251] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | cone | n.a. |
PMID[22111577] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | flower | n.a. |
PMID[22166201] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22207282] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | flower | n.a. |
PMID[22723874] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[22951040] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[23265495] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | root bark | n.a. | n.a. |
PMID[23282106] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23371463] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23403897] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23713285] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23790907] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[23806866] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | flower buds | n.a. | n.a. |
PMID[24063567] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | Flower buds | n.a. | n.a. |
PMID[24279769] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24338885] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[24461297] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24617303] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Flowers | Lasa, China | n.a. |
PMID[24621197] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | Konya, Turkey | 2007-APR |
PMID[24901948] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | root bark | University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic | 2011-APR |
PMID[24901948] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24948953] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25564559] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | leaves | Chungbuk, Korea | n.a. |
PMID[25935644] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | root | n.a. |
PMID[25981820] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | rhizomes | n.a. | n.a. |
PMID[26296476] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26305406] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | Root Bark | n.a. | n.a. |
PMID[26982999] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | latex | n.a. |
PMID[27294120] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27748595] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[29116780] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29154541] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | Root barks | n.a. | n.a. |
PMID[3097265] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31397570] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[9090870] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Oil | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | Silk Stigma Style | n.a. | n.a. | Database[FooDB] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Bud | n.a. | n.a. | Database[FooDB] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | Essential Oil | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17729 | Tephrosia toxicaria | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20554 | Astragalus complanatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20554 | Astragalus complanatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17729 | Tephrosia toxicaria | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20554 | Astragalus complanatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20554 | Astragalus complanatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11457 | Chelidonium majus | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5681 | Acorus gramineus | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1515 | Lonicera japonica | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9445 | Crocus sativus | Species | Iridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13879 | Humulus lupulus | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26650 | Terminalia chebula | Species | Combretaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20846 | Sophora japonica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17823 | Lycium chinense | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23429 | Lycium barbarum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12935 | Thymus quinquecostatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4014 | Erigeron breviscapus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17729 | Tephrosia toxicaria | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11041 | Ips pini | Species | Curculionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16911 | Anthemis cairica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8666 | Acorus tatarinowii | Species | Acoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1524 | Rosa rugosa | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20554 | Astragalus complanatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28265 | Morus alba | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19472 | Thymus vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28295 | Foeniculum vulgare | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT992 | Organism | Entamoeba histolytica | Entamoeba histolytica | IC50 | = | 72.5 | ug.mL-1 | PMID[494897] |
☑ 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 NPC173582 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 | NPC246943 |
1.0 | High Similarity | NPC163242 |
1.0 | High Similarity | NPC476215 |
1.0 | High Similarity | NPC276377 |
1.0 | High Similarity | NPC249281 |
1.0 | High Similarity | NPC139320 |
1.0 | High Similarity | NPC116458 |
1.0 | High Similarity | NPC181465 |
1.0 | High Similarity | NPC265885 |
1.0 | High Similarity | NPC253788 |
1.0 | High Similarity | NPC473438 |
1.0 | High Similarity | NPC215710 |
0.9935 | High Similarity | NPC240306 |
0.9934 | High Similarity | NPC471079 |
0.9934 | High Similarity | NPC304741 |
0.9934 | High Similarity | NPC187379 |
0.9934 | High Similarity | NPC470405 |
0.9869 | High Similarity | NPC64305 |
0.9869 | High Similarity | NPC170052 |
0.9869 | High Similarity | NPC135846 |
0.9869 | High Similarity | NPC297987 |
0.9868 | High Similarity | NPC111929 |
0.9868 | High Similarity | NPC41121 |
0.9868 | High Similarity | NPC320283 |
0.9868 | High Similarity | NPC472459 |
0.9804 | High Similarity | NPC153342 |
0.9804 | High Similarity | NPC136761 |
0.9803 | High Similarity | NPC129827 |
0.9803 | High Similarity | NPC135391 |
0.9803 | High Similarity | NPC182634 |
0.9803 | High Similarity | NPC77672 |
0.9803 | High Similarity | NPC65003 |
0.9803 | High Similarity | NPC473512 |
0.9803 | High Similarity | NPC133671 |
0.9803 | High Similarity | NPC54802 |
0.9803 | High Similarity | NPC108831 |
0.9803 | High Similarity | NPC197304 |
0.9803 | High Similarity | NPC44931 |
0.9803 | High Similarity | NPC78263 |
0.9744 | High Similarity | NPC477613 |
0.9744 | High Similarity | NPC142142 |
0.9744 | High Similarity | NPC476470 |
0.9744 | High Similarity | NPC64425 |
0.9744 | High Similarity | NPC189564 |
0.9744 | High Similarity | NPC221342 |
0.9744 | High Similarity | NPC256188 |
0.9744 | High Similarity | NPC203145 |
0.9744 | High Similarity | NPC186816 |
0.9744 | High Similarity | NPC11432 |
0.9744 | High Similarity | NPC32641 |
0.9744 | High Similarity | NPC12013 |
0.974 | High Similarity | NPC224530 |
0.974 | High Similarity | NPC216496 |
0.974 | High Similarity | NPC470125 |
0.974 | High Similarity | NPC129217 |
0.974 | High Similarity | NPC85707 |
0.974 | High Similarity | NPC159579 |
0.974 | High Similarity | NPC259957 |
0.974 | High Similarity | NPC48093 |
0.9739 | High Similarity | NPC138811 |
0.9739 | High Similarity | NPC473634 |
0.9739 | High Similarity | NPC22062 |
0.9737 | High Similarity | NPC323593 |
0.9737 | High Similarity | NPC203500 |
0.9737 | High Similarity | NPC307938 |
0.9679 | High Similarity | NPC76831 |
0.9679 | High Similarity | NPC135358 |
0.9679 | High Similarity | NPC292929 |
0.9679 | High Similarity | NPC287889 |
0.9679 | High Similarity | NPC289667 |
0.9677 | High Similarity | NPC150164 |
0.9677 | High Similarity | NPC27942 |
0.9675 | High Similarity | NPC473623 |
0.9671 | High Similarity | NPC27408 |
0.9671 | High Similarity | NPC95090 |
0.962 | High Similarity | NPC5319 |
0.9615 | High Similarity | NPC66087 |
0.9615 | High Similarity | NPC278419 |
0.9615 | High Similarity | NPC179198 |
0.9615 | High Similarity | NPC121703 |
0.9613 | High Similarity | NPC282169 |
0.9613 | High Similarity | NPC101636 |
0.9613 | High Similarity | NPC303913 |
0.961 | High Similarity | NPC104677 |
0.9608 | High Similarity | NPC295613 |
0.9608 | High Similarity | NPC473657 |
0.9608 | High Similarity | NPC206378 |
0.9605 | High Similarity | NPC143851 |
0.9605 | High Similarity | NPC83283 |
0.9605 | High Similarity | NPC210003 |
0.9605 | High Similarity | NPC39360 |
0.9605 | High Similarity | NPC29763 |
0.956 | High Similarity | NPC209550 |
0.956 | High Similarity | NPC95866 |
0.956 | High Similarity | NPC138990 |
0.956 | High Similarity | NPC277532 |
0.956 | High Similarity | NPC175429 |
0.9554 | High Similarity | NPC129264 |
0.9554 | High Similarity | NPC85751 |
0.9554 | High Similarity | NPC19240 |
0.9554 | High Similarity | NPC139060 |
0.9554 | High Similarity | NPC72016 |
0.9554 | High Similarity | NPC205824 |
0.9551 | High Similarity | NPC298171 |
0.9551 | High Similarity | NPC131745 |
0.9551 | High Similarity | NPC244875 |
0.9551 | High Similarity | NPC259834 |
0.9551 | High Similarity | NPC475382 |
0.9551 | High Similarity | NPC44947 |
0.9548 | High Similarity | NPC142860 |
0.9548 | High Similarity | NPC97285 |
0.9548 | High Similarity | NPC246469 |
0.9548 | High Similarity | NPC271270 |
0.9545 | High Similarity | NPC60966 |
0.9545 | High Similarity | NPC288084 |
0.9545 | High Similarity | NPC6985 |
0.9542 | High Similarity | NPC26195 |
0.9542 | High Similarity | NPC39351 |
0.9542 | High Similarity | NPC72649 |
0.9542 | High Similarity | NPC97052 |
0.9542 | High Similarity | NPC169248 |
0.95 | High Similarity | NPC474522 |
0.95 | High Similarity | NPC33054 |
0.95 | High Similarity | NPC176740 |
0.95 | High Similarity | NPC203259 |
0.95 | High Similarity | NPC471748 |
0.95 | High Similarity | NPC134532 |
0.95 | High Similarity | NPC471725 |
0.95 | High Similarity | NPC155877 |
0.949 | High Similarity | NPC124155 |
0.949 | High Similarity | NPC183672 |
0.949 | High Similarity | NPC311850 |
0.949 | High Similarity | NPC80068 |
0.949 | High Similarity | NPC257566 |
0.949 | High Similarity | NPC473644 |
0.9487 | High Similarity | NPC47923 |
0.9484 | High Similarity | NPC73511 |
0.9481 | High Similarity | NPC170475 |
0.9477 | High Similarity | NPC106625 |
0.9437 | High Similarity | NPC164704 |
0.9437 | High Similarity | NPC254855 |
0.9437 | High Similarity | NPC470712 |
0.9437 | High Similarity | NPC136042 |
0.9437 | High Similarity | NPC29958 |
0.9437 | High Similarity | NPC259896 |
0.9437 | High Similarity | NPC156869 |
0.9437 | High Similarity | NPC67326 |
0.9437 | High Similarity | NPC255157 |
0.9437 | High Similarity | NPC67105 |
0.9434 | High Similarity | NPC173637 |
0.9434 | High Similarity | NPC127546 |
0.9434 | High Similarity | NPC52550 |
0.9434 | High Similarity | NPC317489 |
0.9434 | High Similarity | NPC84362 |
0.9434 | High Similarity | NPC223424 |
0.9427 | High Similarity | NPC190450 |
0.9419 | High Similarity | NPC122809 |
0.9419 | High Similarity | NPC258035 |
0.9419 | High Similarity | NPC156457 |
0.9419 | High Similarity | NPC161749 |
0.9419 | High Similarity | NPC197896 |
0.9419 | High Similarity | NPC313163 |
0.9416 | High Similarity | NPC99233 |
0.9412 | High Similarity | NPC88484 |
0.9412 | High Similarity | NPC259182 |
0.9412 | High Similarity | NPC259767 |
0.9412 | High Similarity | NPC121001 |
0.9408 | High Similarity | NPC191154 |
0.9383 | High Similarity | NPC473327 |
0.9383 | High Similarity | NPC294629 |
0.9383 | High Similarity | NPC16194 |
0.9383 | High Similarity | NPC220173 |
0.9383 | High Similarity | NPC476472 |
0.9383 | High Similarity | NPC294815 |
0.9383 | High Similarity | NPC19108 |
0.9379 | High Similarity | NPC221288 |
0.9379 | High Similarity | NPC26230 |
0.9379 | High Similarity | NPC470716 |
0.9379 | High Similarity | NPC470714 |
0.9379 | High Similarity | NPC470715 |
0.9379 | High Similarity | NPC217822 |
0.9379 | High Similarity | NPC101399 |
0.9379 | High Similarity | NPC60735 |
0.9379 | High Similarity | NPC11847 |
0.9375 | High Similarity | NPC227508 |
0.9375 | High Similarity | NPC225434 |
0.9375 | High Similarity | NPC52382 |
0.9375 | High Similarity | NPC120099 |
0.9375 | High Similarity | NPC219904 |
0.9375 | High Similarity | NPC223747 |
0.9375 | High Similarity | NPC203050 |
0.9375 | High Similarity | NPC270578 |
0.9371 | High Similarity | NPC308404 |
0.9371 | High Similarity | NPC276222 |
0.9371 | High Similarity | NPC262222 |
0.9371 | High Similarity | NPC179950 |
0.9371 | High Similarity | NPC145038 |
0.9371 | High Similarity | NPC115674 |
0.9371 | High Similarity | NPC68592 |
0.9371 | High Similarity | NPC113968 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC173582 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 |
---|---|---|---|
0.962 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.95 | High Similarity | NPD6797 | Phase 2 |
0.9441 | High Similarity | NPD7251 | Discontinued |
0.9419 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9383 | High Similarity | NPD7808 | Phase 3 |
0.9255 | High Similarity | NPD7054 | Approved |
0.9198 | High Similarity | NPD7472 | Approved |
0.908 | High Similarity | NPD7074 | Phase 3 |
0.903 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8834 | High Similarity | NPD6166 | Phase 2 |
0.8834 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8834 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8812 | High Similarity | NPD7075 | Discontinued |
0.8797 | High Similarity | NPD6801 | Discontinued |
0.879 | High Similarity | NPD4380 | Phase 2 |
0.8727 | High Similarity | NPD3818 | Discontinued |
0.8718 | High Similarity | NPD5403 | Approved |
0.8645 | High Similarity | NPD6799 | Approved |
0.8625 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.859 | High Similarity | NPD5401 | Approved |
0.859 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8571 | High Similarity | NPD3817 | Phase 2 |
0.8497 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8497 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8457 | Intermediate Similarity | NPD5402 | Approved |
0.8447 | Intermediate Similarity | NPD1934 | Approved |
0.8442 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8412 | Intermediate Similarity | NPD6559 | Discontinued |
0.8395 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.8323 | Intermediate Similarity | NPD6599 | Discontinued |
0.8302 | Intermediate Similarity | NPD1512 | Approved |
0.8293 | Intermediate Similarity | NPD3882 | Suspended |
0.8282 | Intermediate Similarity | NPD2801 | Approved |
0.8272 | Intermediate Similarity | NPD7411 | Suspended |
0.8239 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8232 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8194 | Intermediate Similarity | NPD2796 | Approved |
0.8192 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD1511 | Approved |
0.814 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8129 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8095 | Intermediate Similarity | NPD6959 | Discontinued |
0.8072 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.807 | Intermediate Similarity | NPD3751 | Discontinued |
0.8047 | Intermediate Similarity | NPD3787 | Discontinued |
0.7987 | Intermediate Similarity | NPD1240 | Approved |
0.7953 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7952 | Intermediate Similarity | NPD7819 | Suspended |
0.7898 | Intermediate Similarity | NPD8312 | Approved |
0.7898 | Intermediate Similarity | NPD8313 | Approved |
0.7885 | Intermediate Similarity | NPD1607 | Approved |
0.7875 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7844 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7824 | Intermediate Similarity | NPD5494 | Approved |
0.7819 | Intermediate Similarity | NPD7584 | Approved |
0.7814 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7784 | Intermediate Similarity | NPD6777 | Approved |
0.7784 | Intermediate Similarity | NPD6780 | Approved |
0.7784 | Intermediate Similarity | NPD6779 | Approved |
0.7784 | Intermediate Similarity | NPD6782 | Approved |
0.7784 | Intermediate Similarity | NPD6781 | Approved |
0.7784 | Intermediate Similarity | NPD6776 | Approved |
0.7784 | Intermediate Similarity | NPD6778 | Approved |
0.7764 | Intermediate Similarity | NPD3750 | Approved |
0.7754 | Intermediate Similarity | NPD7435 | Discontinued |
0.7742 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.766 | Intermediate Similarity | NPD7698 | Approved |
0.766 | Intermediate Similarity | NPD7696 | Phase 3 |
0.766 | Intermediate Similarity | NPD7697 | Approved |
0.7654 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7651 | Intermediate Similarity | NPD1653 | Approved |
0.7647 | Intermediate Similarity | NPD7768 | Phase 2 |
0.764 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7625 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7614 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7602 | Intermediate Similarity | NPD3749 | Approved |
0.7593 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7592 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7586 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7557 | Intermediate Similarity | NPD7228 | Approved |
0.7552 | Intermediate Similarity | NPD8151 | Discontinued |
0.7543 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD6232 | Discontinued |
0.7529 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7526 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7526 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7516 | Intermediate Similarity | NPD6798 | Discontinued |
0.7514 | Intermediate Similarity | NPD6535 | Approved |
0.7514 | Intermediate Similarity | NPD6534 | Approved |
0.7513 | Intermediate Similarity | NPD7874 | Approved |
0.7513 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD1091 | Approved |
0.75 | Intermediate Similarity | NPD7473 | Discontinued |
0.7487 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7487 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7486 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7485 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD1933 | Approved |
0.7474 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7474 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7471 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7468 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7457 | Intermediate Similarity | NPD919 | Approved |
0.7453 | Intermediate Similarity | NPD3748 | Approved |
0.7453 | Intermediate Similarity | NPD7033 | Discontinued |
0.7435 | Intermediate Similarity | NPD8319 | Approved |
0.7435 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7409 | Intermediate Similarity | NPD7585 | Approved |
0.7396 | Intermediate Similarity | NPD7458 | Discontinued |
0.7389 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7385 | Intermediate Similarity | NPD7801 | Approved |
0.7381 | Intermediate Similarity | NPD920 | Approved |
0.7378 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7378 | Intermediate Similarity | NPD2800 | Approved |
0.7371 | Intermediate Similarity | NPD1247 | Approved |
0.7362 | Intermediate Similarity | NPD7266 | Discontinued |
0.7358 | Intermediate Similarity | NPD7583 | Approved |
0.7348 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7333 | Intermediate Similarity | NPD5953 | Discontinued |
0.733 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7329 | Intermediate Similarity | NPD6651 | Approved |
0.7326 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7326 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7322 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7318 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7312 | Intermediate Similarity | NPD1613 | Approved |
0.7312 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7308 | Intermediate Similarity | NPD1203 | Approved |
0.7301 | Intermediate Similarity | NPD2935 | Discontinued |
0.7297 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD6190 | Approved |
0.7288 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7278 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7273 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD1243 | Approved |
0.7267 | Intermediate Similarity | NPD6355 | Discontinued |
0.7267 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7267 | Intermediate Similarity | NPD37 | Approved |
0.7262 | Intermediate Similarity | NPD2534 | Approved |
0.7262 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD2532 | Approved |
0.7262 | Intermediate Similarity | NPD2533 | Approved |
0.7261 | Intermediate Similarity | NPD2798 | Approved |
0.7257 | Intermediate Similarity | NPD6234 | Discontinued |
0.7246 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD4965 | Approved |
0.7241 | Intermediate Similarity | NPD4966 | Approved |
0.7241 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7237 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7202 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7198 | Intermediate Similarity | NPD7240 | Approved |
0.7189 | Intermediate Similarity | NPD8150 | Discontinued |
0.7189 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7188 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7188 | Intermediate Similarity | NPD2313 | Discontinued |
0.7188 | Intermediate Similarity | NPD3268 | Approved |
0.7161 | Intermediate Similarity | NPD422 | Phase 1 |
0.716 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7152 | Intermediate Similarity | NPD2344 | Approved |
0.7143 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD4062 | Phase 3 |
0.7134 | Intermediate Similarity | NPD3225 | Approved |
0.7134 | Intermediate Similarity | NPD2799 | Discontinued |
0.7115 | Intermediate Similarity | NPD9717 | Approved |
0.711 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7101 | Intermediate Similarity | NPD7390 | Discontinued |
0.7099 | Intermediate Similarity | NPD943 | Approved |
0.7093 | Intermediate Similarity | NPD3226 | Approved |
0.7091 | Intermediate Similarity | NPD6100 | Approved |
0.7091 | Intermediate Similarity | NPD6099 | Approved |
0.709 | Intermediate Similarity | NPD6213 | Phase 3 |
0.709 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.709 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7089 | Intermediate Similarity | NPD2797 | Approved |
0.7083 | Intermediate Similarity | NPD3887 | Approved |
0.7083 | Intermediate Similarity | NPD2354 | Approved |
0.7073 | Intermediate Similarity | NPD7097 | Phase 1 |
0.7069 | Intermediate Similarity | NPD6844 | Discontinued |
0.7063 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD4340 | Discontinued |
0.7055 | Intermediate Similarity | NPD230 | Phase 1 |
0.7051 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7019 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.6982 | Remote Similarity | NPD2309 | Approved |
0.6964 | Remote Similarity | NPD2654 | Approved |
0.6961 | Remote Similarity | NPD2403 | Approved |
0.6959 | Remote Similarity | NPD4661 | Approved |
0.6959 | Remote Similarity | NPD4662 | Approved |
0.6954 | Remote Similarity | NPD7211 | Clinical (unspecified phase) |
0.6951 | Remote Similarity | NPD447 | Suspended |
0.6951 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6946 | Remote Similarity | NPD2346 | Discontinued |
0.6928 | Remote Similarity | NPD651 | Clinical (unspecified phase) |
0.6928 | Remote Similarity | NPD4308 | Phase 3 |
0.6927 | Remote Similarity | NPD4362 | Clinical (unspecified phase) |
0.6927 | Remote Similarity | NPD4361 | Phase 2 |
0.6923 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6919 | Remote Similarity | NPD5049 | Phase 3 |
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.