Molecular Weight:   | 906.27 |
Volume:   | 916.662 |
LogP:   | 8.28 |
LogD:   | 4.412 |
LogS:   | -4.438 |
# Rotatable Bonds:   | 5 |
TPSA:   | 220.76 |
# H-Bond Aceptor:   | 12 |
# H-Bond Donor:   | 10 |
# Rings:   | 12 |
# Heavy Atoms:   | 12 |
QED Drug-Likeness Score:   | 0.078 |
Synthetic Accessibility Score:   | 5.117 |
Fsp3:   | 0.143 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -6.569 |
MDCK Permeability:   | 3.666703150884132e-06 |
Pgp-inhibitor:   | 0.533 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.999 |
20% Bioavailability (F20%):   | 0.999 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.0 |
Plasma Protein Binding (PPB):   | 94.99588775634766% |
Volume Distribution (VD):   | 0.641 |
Pgp-substrate:   | 6.9390153884887695% |
CYP1A2-inhibitor:   | 0.044 |
CYP1A2-substrate:   | 0.696 |
CYP2C19-inhibitor:   | 0.961 |
CYP2C19-substrate:   | 0.045 |
CYP2C9-inhibitor:   | 0.712 |
CYP2C9-substrate:   | 1.0 |
CYP2D6-inhibitor:   | 0.029 |
CYP2D6-substrate:   | 0.698 |
CYP3A4-inhibitor:   | 0.221 |
CYP3A4-substrate:   | 0.626 |
Clearance (CL):   | 4.212 |
Half-life (T1/2):   | 0.291 |
hERG Blockers:   | 0.042 |
Human Hepatotoxicity (H-HT):   | 0.266 |
Drug-inuced Liver Injury (DILI):   | 0.775 |
AMES Toxicity:   | 0.189 |
Rat Oral Acute Toxicity:   | 0.979 |
Maximum Recommended Daily Dose:   | 0.996 |
Skin Sensitization:   | 0.931 |
Carcinogencity:   | 0.026 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.901 |
Respiratory Toxicity:   | 0.013 |
Natural Product ID:   | NPC224921 |
Common Name*:   | YQQUILZPDYJDQJ-KGDQSQJYSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | (-)-Hopeaphenol |
Standard InCHIKey:   | YQQUILZPDYJDQJ-KGDQSQJYSA-N |
Standard InCHI:   | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53-,54-,55+,56+/m1/s1 |
SMILES:   | c1cc(ccc1[C@@H]1c2c(cc(cc2O)O)[C@@H]2c3c(cc(cc3O[C@H]2c2ccc(cc2)O)O)[C@H]1[C@@H]1c2cc(cc3c2[C@@H](c2cc(cc(c2[C@H]1c1ccc(cc1)O)O)O)[C@H](c1ccc(cc1)O)O3)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL384120 |
PubChem CID:   |
44334030 |
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 |
---|---|---|---|---|---|---|---|---|
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | Nigeria(latitude 80°N and longitude 4°E) | 2005; 2006 | DOI[10.1002/ejlt.201000080] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11306-010-0259-y] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11306-014-0638-x] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1007/s11746-997-0093-1] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.bse.2004.02.008] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/j.phytol.2008.07.007] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seeds | Plovdiv, Plovdiv region in South Bulgaria | DOI[10.1051/CTV/20163101031] | |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1080/01496395.2011.635623] |
NPO1276 | Thonningia sanguinea | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10843586] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | Okinawan | n.a. |
PMID[11076554] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11170689] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11312782] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11312782] |
NPO15659 | Zanthoxylum tetraspermum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11324918] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11408943] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[12105962] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14600382] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15497936] |
NPO11304 | Vitis thunbergii | Species | Vitaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[15730246] |
NPO14547 | Ilex pubescens | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15787443] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | stem bark | Veikabu bridge along the Hiritano highway 40 km from Port Moresby, Papua New Guinea | 1998-FEB |
PMID[16038553] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | red sea | n.a. |
PMID[16180827] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | Red Sea | n.a. |
PMID[17190441] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete | 2007 |
PMID[19256538] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19863101] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20121250] |
NPO7794 | Vatica albiramis | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20735051] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20826702] |
NPO4181 | Pseudoalteromonas luteoviolacea | Species | Pseudoalteromonadaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[20973551] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21800857] |
NPO26194 | Shorea roxburghii | Species | Dipterocarpaceae | Eukaryota | Barks | n.a. | n.a. |
PMID[22209731] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | Hainan soft coral | n.a. |
PMID[23357636] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23759170] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stalks | n.a. | n.a. |
PMID[24521157] |
NPO32500 | anisoptera sp. | Species | n.a. | n.a. | n.a. | Papua New Guinean rainforest | n.a. |
PMID[25405587] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25611131] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[25894905] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28358502] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seeds | Benedictine Pannonhalma Archabbey, Hungary |
PMID[29803478] |
|
NPO12673 | Phyllanthus acidus | Species | Phyllanthaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30207470] |
NPO1276 | Thonningia sanguinea | Species | Balanophoraceae | Eukaryota | Subaerial Parts | n.a. | n.a. |
PMID[30207720] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31433178] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3572416] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[464561] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7513747] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7561895] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8778242] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9461648] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Roots | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14547 | Ilex pubescens | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15134 | Alnus glutinosa | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16857 | Hypericum laricifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO913 | Pelophylax plancyi | Species | Ranidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14547 | Ilex pubescens | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15134 | Alnus glutinosa | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17786 | Marrubium anisodon | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26194 | Shorea roxburghii | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17544 | Acacia adunca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5899 | Ainsliaea uniflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15659 | Zanthoxylum tetraspermum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10313 | Plantago arborescens | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17633 | Viguiera incana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2507 | Rumex maritimus | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17702 | Astragalus sempervirens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16369 | Lepisorus ussuriensis | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8519 | Garcinia andamanica | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10417 | Ipomoea digitata | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14547 | Ilex pubescens | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13407 | Goniothalamus malayanus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15467 | Hedysarum connatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17169 | Adiantum lunulatum | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12703 | Eucalyptus melliodora | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6028 | Laurencia pinnatifida | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18022 | Naucleopsis ternstroemiiflora | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11304 | Vitis thunbergii | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16596 | Dysoxylum schiffneri | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17942 | Wikstroemia retusa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4980 | Lycopodium erythraeum | Species | Lycopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21724 | Sabina sargentii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5239 | Hyrtios erecta | Species | Thorectidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7794 | Vatica albiramis | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17472 | Drechslera avenae | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12049 | Lecania gerlachei | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14859 | Bishovia boliviensis | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15134 | Alnus glutinosa | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11538 | Salvia syriaca | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15552 | Anacystis montana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20597 | Phascolion strombus | Species | Phascolionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10086 | Scrophularia scorodonia | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13369 | Morinda longiflora | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4325 | Blastochloris viridis | Species | Hyphomicrobiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9711 | Leccinum aurantiacum | Species | Boletaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17242 | Laurencia spectabilis | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15227 | Helipterum roseum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17865 | Amathia pinnata | Species | Vesiculariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16857 | Hypericum laricifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO222 | Phebalium drummondii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16731 | Phoebe pittieri | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12673 | Phyllanthus acidus | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15803 | Artemisia assoana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8506 | Cotyledon secunda | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3964 | Calostephane divaricata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16611 | Alstonia spathulata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14028 | Guizotia abyssinica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO913 | Pelophylax plancyi | Species | Ranidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9038 | Aconitum burnatii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11941 | Helleborus serbicus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14395 | Lysimachia mauritiana | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10989 | Annona cornifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16089 | Dumortiera hirsuta | Species | Dumortieraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16347 | Viguiera greggii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16493 | Nasutitermes ephratae | Species | Termitoidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6881 | Caragana aurantiaca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4181 | Pseudoalteromonas luteoviolacea | Species | Pseudoalteromonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17400 | Peltostigma guatemalense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11728 | Shorea hemsleyana | Species | Dipterocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7562 | Premna odorata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1276 | Thonningia sanguinea | Species | Balanophoraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 1.2 | ug ml-1 | PMID[543170] |
NPT81 | Cell Line | A549 | Homo sapiens | ED50 | = | 4.8 | ug ml-1 | PMID[543170] |
NPT83 | Cell Line | MCF7 | Homo sapiens | ED50 | = | 4.2 | ug ml-1 | PMID[543170] |
NPT309 | Cell Line | 1A9 | Homo sapiens | ED50 | = | 7.8 | ug ml-1 | PMID[543170] |
NPT2405 | Cell Line | SAOS-2 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[543170] |
NPT2405 | Cell Line | SAOS-2 | Homo sapiens | Inhibition | = | 41.0 | % | PMID[543170] |
NPT462 | Individual Protein | Sucrase-isomaltase | Rattus norvegicus | IC50 | = | 195000.0 | nM | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 191.6 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 194.9 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 160.6 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 158.3 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 187.9 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 179.4 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 58.2 | % | PMID[543172] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 29.0 | % | PMID[543172] |
NPT1765 | Tissue | Intestine | Rattus norvegicus | Inhibition | = | 21.8 | % | PMID[543172] |
NPT671 | Individual Protein | Acidic alpha-glucosidase | Rattus norvegicus | IC50 | = | 338000.0 | nM | PMID[543172] |
NPT68 | Individual Protein | Aldose reductase | Rattus norvegicus | IC50 | = | 69000.0 | nM | PMID[543172] |
NPT2 | Others | Unspecified | IC50 | = | 8800.0 | nM | PMID[543173] | |
NPT2 | Others | Unspecified | IC50 | = | 2900.0 | nM | PMID[543173] | |
NPT2 | Others | Unspecified | Inhibition | = | 100.0 | % | PMID[543174] | |
NPT2 | Others | Unspecified | IC50 | > | 10000.0 | nM | PMID[543174] |
☑ 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 NPC224921 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 | NPC237546 |
1.0 | High Similarity | NPC231712 |
1.0 | High Similarity | NPC242774 |
0.9716 | High Similarity | NPC111134 |
0.9574 | High Similarity | NPC149633 |
0.9448 | High Similarity | NPC105073 |
0.9448 | High Similarity | NPC224528 |
0.9448 | High Similarity | NPC233886 |
0.9444 | High Similarity | NPC122980 |
0.9444 | High Similarity | NPC177172 |
0.9444 | High Similarity | NPC148516 |
0.9444 | High Similarity | NPC107862 |
0.9444 | High Similarity | NPC180605 |
0.9441 | High Similarity | NPC6702 |
0.9441 | High Similarity | NPC133209 |
0.9441 | High Similarity | NPC112819 |
0.9371 | High Similarity | NPC176804 |
0.9371 | High Similarity | NPC71686 |
0.9247 | High Similarity | NPC218801 |
0.9236 | High Similarity | NPC14468 |
0.922 | High Similarity | NPC213607 |
0.922 | High Similarity | NPC182509 |
0.922 | High Similarity | NPC174787 |
0.9209 | High Similarity | NPC15109 |
0.9209 | High Similarity | NPC11727 |
0.9184 | High Similarity | NPC157081 |
0.9145 | High Similarity | NPC48880 |
0.9 | High Similarity | NPC157333 |
0.8993 | High Similarity | NPC473018 |
0.8993 | High Similarity | NPC120633 |
0.894 | High Similarity | NPC202104 |
0.8936 | High Similarity | NPC125579 |
0.8873 | High Similarity | NPC141717 |
0.8836 | High Similarity | NPC15659 |
0.8836 | High Similarity | NPC304894 |
0.8811 | High Similarity | NPC470308 |
0.8811 | High Similarity | NPC470307 |
0.8786 | High Similarity | NPC473309 |
0.8767 | High Similarity | NPC173203 |
0.8767 | High Similarity | NPC163508 |
0.8742 | High Similarity | NPC476391 |
0.8742 | High Similarity | NPC233467 |
0.8741 | High Similarity | NPC471522 |
0.8732 | High Similarity | NPC476616 |
0.8732 | High Similarity | NPC476615 |
0.8732 | High Similarity | NPC476617 |
0.8725 | High Similarity | NPC329836 |
0.8675 | High Similarity | NPC324517 |
0.8675 | High Similarity | NPC321972 |
0.8675 | High Similarity | NPC329343 |
0.8643 | High Similarity | NPC471518 |
0.8643 | High Similarity | NPC471519 |
0.8562 | High Similarity | NPC273623 |
0.8543 | High Similarity | NPC473266 |
0.8543 | High Similarity | NPC470098 |
0.8543 | High Similarity | NPC470826 |
0.8535 | High Similarity | NPC90822 |
0.8533 | High Similarity | NPC328567 |
0.8533 | High Similarity | NPC327412 |
0.8533 | High Similarity | NPC320671 |
0.8533 | High Similarity | NPC320970 |
0.8531 | High Similarity | NPC469610 |
0.8521 | High Similarity | NPC471517 |
0.8521 | High Similarity | NPC8899 |
0.8497 | Intermediate Similarity | NPC59692 |
0.8481 | Intermediate Similarity | NPC261896 |
0.8477 | Intermediate Similarity | NPC227516 |
0.8477 | Intermediate Similarity | NPC20757 |
0.8472 | Intermediate Similarity | NPC473107 |
0.8467 | Intermediate Similarity | NPC317053 |
0.8467 | Intermediate Similarity | NPC324492 |
0.8462 | Intermediate Similarity | NPC469611 |
0.8451 | Intermediate Similarity | NPC254000 |
0.8425 | Intermediate Similarity | NPC71465 |
0.8425 | Intermediate Similarity | NPC472646 |
0.8421 | Intermediate Similarity | NPC476969 |
0.8421 | Intermediate Similarity | NPC321657 |
0.8421 | Intermediate Similarity | NPC318373 |
0.8414 | Intermediate Similarity | NPC258780 |
0.8414 | Intermediate Similarity | NPC37410 |
0.8403 | Intermediate Similarity | NPC473665 |
0.8392 | Intermediate Similarity | NPC237424 |
0.8392 | Intermediate Similarity | NPC238168 |
0.8378 | Intermediate Similarity | NPC100482 |
0.8378 | Intermediate Similarity | NPC277331 |
0.8377 | Intermediate Similarity | NPC279406 |
0.8377 | Intermediate Similarity | NPC226809 |
0.8366 | Intermediate Similarity | NPC477612 |
0.8357 | Intermediate Similarity | NPC113495 |
0.8356 | Intermediate Similarity | NPC206525 |
0.8356 | Intermediate Similarity | NPC191462 |
0.8356 | Intermediate Similarity | NPC472648 |
0.8356 | Intermediate Similarity | NPC170328 |
0.8356 | Intermediate Similarity | NPC133463 |
0.8356 | Intermediate Similarity | NPC472649 |
0.8356 | Intermediate Similarity | NPC472647 |
0.8333 | Intermediate Similarity | NPC475492 |
0.8333 | Intermediate Similarity | NPC114119 |
0.8333 | Intermediate Similarity | NPC470097 |
0.8333 | Intermediate Similarity | NPC471415 |
0.8323 | Intermediate Similarity | NPC224161 |
0.8311 | Intermediate Similarity | NPC472090 |
0.8311 | Intermediate Similarity | NPC472092 |
0.8311 | Intermediate Similarity | NPC472091 |
0.831 | Intermediate Similarity | NPC47283 |
0.831 | Intermediate Similarity | NPC39064 |
0.8298 | Intermediate Similarity | NPC471215 |
0.8298 | Intermediate Similarity | NPC262573 |
0.8289 | Intermediate Similarity | NPC170103 |
0.8289 | Intermediate Similarity | NPC153182 |
0.8289 | Intermediate Similarity | NPC82917 |
0.8289 | Intermediate Similarity | NPC174251 |
0.8289 | Intermediate Similarity | NPC108811 |
0.8289 | Intermediate Similarity | NPC202742 |
0.8289 | Intermediate Similarity | NPC18185 |
0.8289 | Intermediate Similarity | NPC70409 |
0.8289 | Intermediate Similarity | NPC204770 |
0.8289 | Intermediate Similarity | NPC262911 |
0.8289 | Intermediate Similarity | NPC294558 |
0.8289 | Intermediate Similarity | NPC263940 |
0.8289 | Intermediate Similarity | NPC236202 |
0.8289 | Intermediate Similarity | NPC58190 |
0.828 | Intermediate Similarity | NPC55463 |
0.828 | Intermediate Similarity | NPC166116 |
0.8278 | Intermediate Similarity | NPC181615 |
0.8269 | Intermediate Similarity | NPC46335 |
0.8264 | Intermediate Similarity | NPC129784 |
0.8264 | Intermediate Similarity | NPC181497 |
0.8264 | Intermediate Similarity | NPC280653 |
0.8264 | Intermediate Similarity | NPC236014 |
0.8264 | Intermediate Similarity | NPC150011 |
0.8264 | Intermediate Similarity | NPC300875 |
0.8264 | Intermediate Similarity | NPC282508 |
0.8264 | Intermediate Similarity | NPC17343 |
0.8264 | Intermediate Similarity | NPC207892 |
0.8264 | Intermediate Similarity | NPC118114 |
0.8264 | Intermediate Similarity | NPC271945 |
0.8264 | Intermediate Similarity | NPC472590 |
0.8264 | Intermediate Similarity | NPC196765 |
0.8264 | Intermediate Similarity | NPC12875 |
0.8264 | Intermediate Similarity | NPC228369 |
0.8264 | Intermediate Similarity | NPC129106 |
0.8264 | Intermediate Similarity | NPC476166 |
0.8264 | Intermediate Similarity | NPC268917 |
0.8264 | Intermediate Similarity | NPC206224 |
0.8264 | Intermediate Similarity | NPC164574 |
0.8255 | Intermediate Similarity | NPC178054 |
0.8235 | Intermediate Similarity | NPC281549 |
0.8224 | Intermediate Similarity | NPC274454 |
0.8224 | Intermediate Similarity | NPC260397 |
0.8224 | Intermediate Similarity | NPC96576 |
0.8224 | Intermediate Similarity | NPC215678 |
0.8219 | Intermediate Similarity | NPC296915 |
0.8219 | Intermediate Similarity | NPC115335 |
0.8219 | Intermediate Similarity | NPC198154 |
0.8219 | Intermediate Similarity | NPC225696 |
0.8219 | Intermediate Similarity | NPC223008 |
0.8219 | Intermediate Similarity | NPC97834 |
0.8212 | Intermediate Similarity | NPC171932 |
0.8212 | Intermediate Similarity | NPC28440 |
0.8207 | Intermediate Similarity | NPC13005 |
0.82 | Intermediate Similarity | NPC472088 |
0.82 | Intermediate Similarity | NPC472087 |
0.8194 | Intermediate Similarity | NPC471403 |
0.8194 | Intermediate Similarity | NPC470225 |
0.8194 | Intermediate Similarity | NPC27187 |
0.8188 | Intermediate Similarity | NPC262189 |
0.8188 | Intermediate Similarity | NPC22317 |
0.8182 | Intermediate Similarity | NPC211561 |
0.8182 | Intermediate Similarity | NPC295573 |
0.8182 | Intermediate Similarity | NPC470208 |
0.8176 | Intermediate Similarity | NPC474687 |
0.817 | Intermediate Similarity | NPC262297 |
0.8169 | Intermediate Similarity | NPC283049 |
0.8169 | Intermediate Similarity | NPC50315 |
0.8169 | Intermediate Similarity | NPC230479 |
0.8169 | Intermediate Similarity | NPC26879 |
0.8138 | Intermediate Similarity | NPC162801 |
0.8133 | Intermediate Similarity | NPC470372 |
0.8133 | Intermediate Similarity | NPC472089 |
0.8129 | Intermediate Similarity | NPC205501 |
0.8129 | Intermediate Similarity | NPC162976 |
0.8129 | Intermediate Similarity | NPC118000 |
0.8125 | Intermediate Similarity | NPC93962 |
0.8125 | Intermediate Similarity | NPC1253 |
0.8125 | Intermediate Similarity | NPC100936 |
0.8121 | Intermediate Similarity | NPC260842 |
0.8121 | Intermediate Similarity | NPC55947 |
0.8113 | Intermediate Similarity | NPC4809 |
0.8113 | Intermediate Similarity | NPC125495 |
0.8113 | Intermediate Similarity | NPC73517 |
0.8113 | Intermediate Similarity | NPC470827 |
0.8113 | Intermediate Similarity | NPC147743 |
0.8108 | Intermediate Similarity | NPC3049 |
0.8108 | Intermediate Similarity | NPC234952 |
0.8105 | Intermediate Similarity | NPC102280 |
0.8105 | Intermediate Similarity | NPC248053 |
0.8105 | Intermediate Similarity | NPC155564 |
0.8095 | Intermediate Similarity | NPC256307 |
0.8095 | Intermediate Similarity | NPC66840 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC224921 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 |
---|---|---|---|
0.844 | Intermediate Similarity | NPD4908 | Phase 1 |
0.8322 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.8071 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7862 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7786 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7755 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7718 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7718 | Intermediate Similarity | NPD1613 | Approved |
0.7586 | Intermediate Similarity | NPD4749 | Approved |
0.7584 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7546 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD7447 | Phase 1 |
0.753 | Intermediate Similarity | NPD6959 | Discontinued |
0.75 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD7213 | Phase 3 |
0.7468 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7425 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7412 | Intermediate Similarity | NPD7228 | Approved |
0.741 | Intermediate Similarity | NPD6234 | Discontinued |
0.74 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7394 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7394 | Intermediate Similarity | NPD4966 | Approved |
0.7394 | Intermediate Similarity | NPD4965 | Approved |
0.7394 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7389 | Intermediate Similarity | NPD7466 | Approved |
0.7389 | Intermediate Similarity | NPD3892 | Phase 2 |
0.7372 | Intermediate Similarity | NPD7037 | Approved |
0.7337 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.732 | Intermediate Similarity | NPD5735 | Approved |
0.7315 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7278 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7278 | Intermediate Similarity | NPD3750 | Approved |
0.7273 | Intermediate Similarity | NPD7819 | Suspended |
0.7255 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7244 | Intermediate Similarity | NPD6099 | Approved |
0.7244 | Intermediate Similarity | NPD6100 | Approved |
0.7237 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.723 | Intermediate Similarity | NPD5327 | Phase 3 |
0.723 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7215 | Intermediate Similarity | NPD5698 | Clinical (unspecified phase) |
0.7212 | Intermediate Similarity | NPD37 | Approved |
0.7193 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7186 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7184 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7169 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7161 | Intermediate Similarity | NPD6353 | Approved |
0.7143 | Intermediate Similarity | NPD3749 | Approved |
0.7143 | Intermediate Similarity | NPD7040 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD7041 | Phase 2 |
0.7119 | Intermediate Similarity | NPD8054 | Approved |
0.7119 | Intermediate Similarity | NPD8053 | Approved |
0.7097 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7097 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7093 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7093 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7093 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7089 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7089 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7086 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7067 | Intermediate Similarity | NPD6696 | Suspended |
0.7062 | Intermediate Similarity | NPD8313 | Approved |
0.7062 | Intermediate Similarity | NPD8312 | Approved |
0.7045 | Intermediate Similarity | NPD7240 | Approved |
0.7044 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7032 | Intermediate Similarity | NPD4140 | Approved |
0.7 | Intermediate Similarity | NPD6674 | Discontinued |
0.6994 | Remote Similarity | NPD7410 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD5762 | Approved |
0.6981 | Remote Similarity | NPD5763 | Approved |
0.698 | Remote Similarity | NPD422 | Phase 1 |
0.6971 | Remote Similarity | NPD5844 | Phase 1 |
0.6971 | Remote Similarity | NPD8156 | Discontinued |
0.6966 | Remote Similarity | NPD6671 | Approved |
0.6964 | Remote Similarity | NPD2393 | Clinical (unspecified phase) |
0.6962 | Remote Similarity | NPD3748 | Approved |
0.6957 | Remote Similarity | NPD6398 | Clinical (unspecified phase) |
0.6954 | Remote Similarity | NPD8651 | Approved |
0.6946 | Remote Similarity | NPD7411 | Suspended |
0.6943 | Remote Similarity | NPD4097 | Suspended |
0.6928 | Remote Similarity | NPD8158 | Clinical (unspecified phase) |
0.6928 | Remote Similarity | NPD5808 | Clinical (unspecified phase) |
0.6928 | Remote Similarity | NPD3018 | Phase 2 |
0.6914 | Remote Similarity | NPD8099 | Discontinued |
0.6914 | Remote Similarity | NPD8251 | Approved |
0.6914 | Remote Similarity | NPD8252 | Approved |
0.691 | Remote Similarity | NPD8453 | Clinical (unspecified phase) |
0.6905 | Remote Similarity | NPD1934 | Approved |
0.6903 | Remote Similarity | NPD6812 | Clinical (unspecified phase) |
0.6899 | Remote Similarity | NPD7119 | Phase 2 |
0.6899 | Remote Similarity | NPD7097 | Phase 1 |
0.689 | Remote Similarity | NPD7446 | Clinical (unspecified phase) |
0.689 | Remote Similarity | NPD4378 | Clinical (unspecified phase) |
0.6887 | Remote Similarity | NPD6582 | Phase 2 |
0.6887 | Remote Similarity | NPD6583 | Phase 3 |
0.6886 | Remote Similarity | NPD4380 | Phase 2 |
0.6879 | Remote Similarity | NPD3787 | Discontinued |
0.6879 | Remote Similarity | NPD6355 | Discontinued |
0.6875 | Remote Similarity | NPD7843 | Approved |
0.6857 | Remote Similarity | NPD7473 | Discontinued |
0.6855 | Remote Similarity | NPD1510 | Phase 2 |
0.6849 | Remote Similarity | NPD7157 | Approved |
0.6845 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6842 | Remote Similarity | NPD7075 | Discontinued |
0.6842 | Remote Similarity | NPD4381 | Clinical (unspecified phase) |
0.6836 | Remote Similarity | NPD7074 | Phase 3 |
0.6835 | Remote Similarity | NPD2157 | Approved |
0.6832 | Remote Similarity | NPD970 | Clinical (unspecified phase) |
0.6829 | Remote Similarity | NPD7390 | Discontinued |
0.6818 | Remote Similarity | NPD3818 | Discontinued |
0.6815 | Remote Similarity | NPD2238 | Phase 2 |
0.6815 | Remote Similarity | NPD3620 | Phase 2 |
0.6815 | Remote Similarity | NPD3619 | Clinical (unspecified phase) |
0.6813 | Remote Similarity | NPD2796 | Approved |
0.6796 | Remote Similarity | NPD8055 | Clinical (unspecified phase) |
0.6795 | Remote Similarity | NPD6798 | Discontinued |
0.6789 | Remote Similarity | NPD7680 | Approved |
0.6788 | Remote Similarity | NPD4160 | Clinical (unspecified phase) |
0.6784 | Remote Similarity | NPD3882 | Suspended |
0.6783 | Remote Similarity | NPD4750 | Phase 3 |
0.6782 | Remote Similarity | NPD6232 | Discontinued |
0.678 | Remote Similarity | NPD7804 | Clinical (unspecified phase) |
0.678 | Remote Similarity | NPD7054 | Approved |
0.6776 | Remote Similarity | NPD2983 | Phase 2 |
0.6776 | Remote Similarity | NPD2982 | Phase 2 |
0.6766 | Remote Similarity | NPD1653 | Approved |
0.6763 | Remote Similarity | NPD5494 | Approved |
0.676 | Remote Similarity | NPD6559 | Discontinued |
0.6755 | Remote Similarity | NPD1091 | Approved |
0.6753 | Remote Similarity | NPD4624 | Approved |
0.675 | Remote Similarity | NPD5588 | Approved |
0.675 | Remote Similarity | NPD7033 | Discontinued |
0.6748 | Remote Similarity | NPD7003 | Approved |
0.6747 | Remote Similarity | NPD6273 | Approved |
0.6742 | Remote Similarity | NPD7472 | Approved |
0.6733 | Remote Similarity | NPD5846 | Approved |
0.6733 | Remote Similarity | NPD6516 | Phase 2 |
0.6731 | Remote Similarity | NPD7095 | Approved |
0.6727 | Remote Similarity | NPD1511 | Approved |
0.6724 | Remote Similarity | NPD8127 | Discontinued |
0.6722 | Remote Similarity | NPD7549 | Discontinued |
0.6722 | Remote Similarity | NPD7808 | Phase 3 |
0.6721 | Remote Similarity | NPD7906 | Approved |
0.6712 | Remote Similarity | NPD5283 | Phase 1 |
0.6711 | Remote Similarity | NPD1840 | Phase 2 |
0.6711 | Remote Similarity | NPD2981 | Phase 2 |
0.6711 | Remote Similarity | NPD7741 | Discontinued |
0.6711 | Remote Similarity | NPD3091 | Approved |
0.671 | Remote Similarity | NPD1712 | Approved |
0.6691 | Remote Similarity | NPD1242 | Phase 1 |
0.669 | Remote Similarity | NPD968 | Approved |
0.6688 | Remote Similarity | NPD3094 | Phase 2 |
0.6688 | Remote Similarity | NPD2797 | Approved |
0.6688 | Remote Similarity | NPD3764 | Approved |
0.6687 | Remote Similarity | NPD7020 | Approved |
0.6687 | Remote Similarity | NPD2532 | Approved |
0.6687 | Remote Similarity | NPD7421 | Clinical (unspecified phase) |
0.6687 | Remote Similarity | NPD2534 | Approved |
0.6687 | Remote Similarity | NPD2533 | Approved |
0.6687 | Remote Similarity | NPD7019 | Approved |
0.6685 | Remote Similarity | NPD8397 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD2029 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD7046 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD6005 | Phase 3 |
0.6667 | Remote Similarity | NPD6006 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD3444 | Approved |
0.6667 | Remote Similarity | NPD7237 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD6002 | Phase 3 |
0.6667 | Remote Similarity | NPD2801 | Approved |
0.6667 | Remote Similarity | NPD6004 | Phase 3 |
0.6667 | Remote Similarity | NPD7096 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD3443 | Approved |
0.6667 | Remote Similarity | NPD6003 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD7251 | Discontinued |
0.6667 | Remote Similarity | NPD3445 | Approved |
0.6667 | Remote Similarity | NPD1465 | Phase 2 |
0.6648 | Remote Similarity | NPD7090 | Clinical (unspecified phase) |
0.6648 | Remote Similarity | NPD8051 | Clinical (unspecified phase) |
0.6647 | Remote Similarity | NPD7833 | Phase 2 |
0.6647 | Remote Similarity | NPD1512 | Approved |
0.6647 | Remote Similarity | NPD7975 | Clinical (unspecified phase) |
0.6647 | Remote Similarity | NPD7831 | Phase 2 |
0.6647 | Remote Similarity | NPD7832 | Clinical (unspecified phase) |
0.6646 | Remote Similarity | NPD8032 | Phase 2 |
0.6645 | Remote Similarity | NPD3705 | Approved |
0.6645 | Remote Similarity | NPD3092 | Approved |
0.6644 | Remote Similarity | NPD5535 | Approved |
0.6643 | Remote Similarity | NPD940 | Approved |
0.6643 | Remote Similarity | NPD846 | Approved |
0.6629 | Remote Similarity | NPD3751 | Discontinued |
0.6629 | Remote Similarity | NPD7493 | Clinical (unspecified phase) |
0.6628 | Remote Similarity | NPD6374 | Clinical (unspecified phase) |
0.6628 | Remote Similarity | NPD2563 | Approved |
0.6628 | Remote Similarity | NPD2560 | Approved |
0.6628 | Remote Similarity | NPD5402 | Approved |
0.6627 | Remote Similarity | NPD6055 | Clinical (unspecified phase) |
0.6627 | Remote Similarity | NPD6143 | Clinical (unspecified phase) |
0.6623 | Remote Similarity | NPD3225 | Approved |
0.6623 | Remote Similarity | NPD4626 | 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.