Molecular Weight:   | 450.12 |
Volume:   | 415.784 |
LogP:   | 0.932 |
LogD:   | 0.375 |
LogS:   | -3.921 |
# Rotatable Bonds:   | 3 |
TPSA:   | 186.37 |
# H-Bond Aceptor:   | 11 |
# H-Bond Donor:   | 7 |
# Rings:   | 4 |
# Heavy Atoms:   | 11 |
QED Drug-Likeness Score:   | 0.313 |
Synthetic Accessibility Score:   | 4.35 |
Fsp3:   | 0.381 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -6.612 |
MDCK Permeability:   | 6.1722216742055025e-06 |
Pgp-inhibitor:   | 0.014 |
Pgp-substrate:   | 0.489 |
Human Intestinal Absorption (HIA):   | 0.661 |
20% Bioavailability (F20%):   | 0.031 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.029 |
Plasma Protein Binding (PPB):   | 92.30015563964844% |
Volume Distribution (VD):   | 0.606 |
Pgp-substrate:   | 9.693049430847168% |
CYP1A2-inhibitor:   | 0.088 |
CYP1A2-substrate:   | 0.073 |
CYP2C19-inhibitor:   | 0.049 |
CYP2C19-substrate:   | 0.054 |
CYP2C9-inhibitor:   | 0.233 |
CYP2C9-substrate:   | 0.511 |
CYP2D6-inhibitor:   | 0.254 |
CYP2D6-substrate:   | 0.19 |
CYP3A4-inhibitor:   | 0.571 |
CYP3A4-substrate:   | 0.098 |
Clearance (CL):   | 3.592 |
Half-life (T1/2):   | 0.658 |
hERG Blockers:   | 0.013 |
Human Hepatotoxicity (H-HT):   | 0.186 |
Drug-inuced Liver Injury (DILI):   | 0.962 |
AMES Toxicity:   | 0.754 |
Rat Oral Acute Toxicity:   | 0.092 |
Maximum Recommended Daily Dose:   | 0.021 |
Skin Sensitization:   | 0.942 |
Carcinogencity:   | 0.214 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.839 |
Respiratory Toxicity:   | 0.044 |
Natural Product ID:   | NPC270578 |
Common Name*:   | Astilbin |
IUPAC Name:   | (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one |
Synonyms:   | Astilbin |
Standard InCHIKey:   | ZROGCCBNZBKLEL-MPRHSVQHSA-N |
Standard InCHI:   | InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 |
SMILES:   | Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL486017 |
PubChem CID:   |
119258 |
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] | |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1078/0176-1617-00195] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1080/01496395.2011.635623] |
NPO7811 | Scleronephthya pallida | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10075773] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757735] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10993146] |
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] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | Tsukuba, Japan | 1998-JUN |
PMID[12381108] |
NPO18851 | Psychotria klugii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12880315] |
NPO18851 | Psychotria klugii | Species | Rubiaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[12880315] |
NPO19593 | Placida dendritica | Species | Limapontiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14575447] |
NPO19593 | Placida dendritica | Species | Limapontiidae | Eukaryota | n.a. | Mediterranean | n.a. |
PMID[14575447] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14600382] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14735439] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15497936] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | callus | n.a. |
PMID[15715262] |
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] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | stems | n.a. | n.a. |
PMID[16252910] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | Whole plant | n.a. | n.a. |
PMID[16643038] |
NPO10376 | Arcyria denudata | Species | Trichiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16933891] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18220354] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18464091] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18558747] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | Esuela Tecnica Superior de Ingenieros Agrónomos de Albacete | 2007 |
PMID[19256538] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | stem bark | Pangradin village, Jasinga, West Java, Indonesia | 2005-AUG |
PMID[19839614] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19863101] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20038159] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20121250] |
NPO18410 | Cyclea racemosa | Species | Menispermaceae | Eukaryota | roots | n.a. | n.a. |
PMID[20593839] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20817450] |
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] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | fruit | n.a. |
PMID[22396124] |
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] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23759170] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[24197199] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24254087] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stalks | n.a. | n.a. |
PMID[24521157] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | pericarp | n.a. |
PMID[24555285] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24717154] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2488968] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | aerial part | n.a. | n.a. |
PMID[25442304] |
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] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | seed | n.a. |
PMID[2610694] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26562611] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26767291] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | bark | n.a. |
PMID[26767291] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | Twigs | n.a. | n.a. |
PMID[28358502] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28445039] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seeds | Benedictine Pannonhalma Archabbey, Hungary |
PMID[29803478] |
|
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[30024167] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31433178] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. |
PMID[31861466] |
|
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] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | fruit hulls | Madras, Tamil Nadu, India | 1993-MAR |
PMID[9213587] |
NPO15116 | Astilbe thunbergii | Species | Saxifragaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[9722485] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Roots | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Stem | n.a. | n.a. | Database[FooDB] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Leaf Essent. Oil | n.a. | n.a. | Database[FooDB] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | Oil | n.a. | n.a. | Database[FooDB] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18410 | Cyclea racemosa | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
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] | |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17965 | Helenium arizonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18410 | Cyclea racemosa | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7132 | Smilax glabra | Species | Smilacaceae | 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] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14685 | Swertia franchetiana | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16399 | Erythrina folkersii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17024 | Vitis vinifera | Species | Vitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | 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] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18410 | Cyclea racemosa | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO9516 | Gnetum latifolium | Species | Gnetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15467 | Hedysarum connatum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11917 | Asterospicularia laurae | Species | Xeniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8506 | Cotyledon secunda | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17472 | Drechslera avenae | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17169 | Adiantum lunulatum | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10376 | Arcyria denudata | Species | Trichiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9741 | Actinopyga agassizi | Species | Holothuriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25611 | Smilax china | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13407 | Goniothalamus malayanus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10056 | Nicotiana sylvestris | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18718 | Capparis decidua | Species | Capparaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13847 | Streptomyces avermectinius | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16857 | Hypericum laricifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6160 | Vaccinium oxycoccos | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7534 | Leptogorgia sarmentosa | Species | Gorgoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8589 | Triticum aestivum | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17942 | Wikstroemia retusa | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6881 | Caragana aurantiaca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18495 | Corynocarpus laevigatus | Species | Corynocarpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18022 | Naucleopsis ternstroemiiflora | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24931 | Myelochroa aurulenta | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26327 | Chaenomeles sinensis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3964 | Calostephane divaricata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4391 | Hypericum perforatum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7132 | Smilax glabra | Species | Smilacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18851 | Psychotria klugii | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10849 | Eucalyptus camaldulensis | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8354 | Aster bellidiastrum | 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] |
NPO19652 | Pittosporum phillyraeoides | Species | Pittosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2507 | Rumex maritimus | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8927 | Poria selecta | Species | Coccinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16485 | Calycanthus praecox | Species | Calycanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27924 | Serpocaulon triseriale | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12600 | Trametes cinnabarina | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17544 | Acacia adunca | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16399 | Erythrina folkersii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13642 | Pastinaca sativa | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7811 | Scleronephthya pallida | Species | Nephtheidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10417 | Ipomoea digitata | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25216 | Senecio vellereus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18410 | Cyclea racemosa | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO947 | Rauvolfia vomitoria | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11641 | Solanum laxum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16089 | Dumortiera hirsuta | Species | Dumortieraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19593 | Placida dendritica | Species | Limapontiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12703 | Eucalyptus melliodora | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3477 | Plantago asiatica | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15227 | Helipterum roseum | 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] |
NPO8560 | Aplidium tabascum | Species | Polyclinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10391 | Dolomiaea souliei | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3449 | Lonicera hypoleuca | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3707 | Chromatium okenii | Species | Chromatiaceae | Bacteria | 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] |
NPO15803 | Artemisia assoana | 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] |
NPO10449 | Arctium lappa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17400 | Peltostigma guatemalense | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15713 | Zalerion maritima | Species | Lulworthiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10989 | Annona cornifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29221 | Sarcandra glabra | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14395 | Lysimachia mauritiana | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11538 | Salvia syriaca | 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] |
NPO17094 | Sinularia depressa | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18904 | Piper guayranum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15063 | Leathesia nana | Species | Chordariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4325 | Blastochloris viridis | Species | Hyphomicrobiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17633 | Viguiera incana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17242 | Laurencia spectabilis | Species | Rhodomelaceae | 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] |
NPO9717 | Wibelia divaricata | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4181 | Pseudoalteromonas luteoviolacea | Species | Pseudoalteromonadaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10221 | Streptomyces alboniger | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6249 | Garcinia mangostana | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16731 | Phoebe pittieri | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17786 | Marrubium anisodon | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7562 | Premna odorata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17865 | Amathia pinnata | Species | Vesiculariidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16369 | Lepisorus ussuriensis | Species | Polypodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4064 | Halimodendron halodendron | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17965 | Helenium arizonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17702 | Astragalus sempervirens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5929 | Neoscopelus microchir | Species | Neoscopelidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15659 | Zanthoxylum tetraspermum | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8918 | Plantago depressa | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15116 | Astilbe thunbergii | Species | Saxifragaceae | 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] |
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 0.0 | % | PMID[523144] |
NPT35 | Others | n.a. | Activity | = | 95.7 | % | PMID[523145] | |
NPT35 | Others | n.a. | Activity | = | 98.5 | % | PMID[523145] | |
NPT2 | Others | Unspecified | Activity | = | 195.6 | % | PMID[523145] | |
NPT2 | Others | Unspecified | Activity | = | 278.4 | % | PMID[523145] | |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | TIME | = | 0.04128 | hr | PMID[523146] |
NPT29 | Organism | Rattus norvegicus | Rattus norvegicus | TIME | = | 0.04547 | hr | PMID[523146] |
☑ 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 NPC270578 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 | NPC52382 |
0.9937 | High Similarity | NPC160156 |
0.9937 | High Similarity | NPC92565 |
0.9812 | High Similarity | NPC95866 |
0.9811 | High Similarity | NPC127546 |
0.9811 | High Similarity | NPC52550 |
0.9811 | High Similarity | NPC223424 |
0.9811 | High Similarity | NPC317489 |
0.9811 | High Similarity | NPC84362 |
0.9811 | High Similarity | NPC173637 |
0.9753 | High Similarity | NPC294629 |
0.9752 | High Similarity | NPC134532 |
0.9752 | High Similarity | NPC203259 |
0.9752 | High Similarity | NPC471748 |
0.9752 | High Similarity | NPC471725 |
0.9752 | High Similarity | NPC176740 |
0.9752 | High Similarity | NPC155877 |
0.9752 | High Similarity | NPC33054 |
0.975 | High Similarity | NPC223747 |
0.975 | High Similarity | NPC225434 |
0.975 | High Similarity | NPC219904 |
0.975 | High Similarity | NPC120099 |
0.975 | High Similarity | NPC203050 |
0.9748 | High Similarity | NPC5778 |
0.9748 | High Similarity | NPC118284 |
0.9748 | High Similarity | NPC281131 |
0.9748 | High Similarity | NPC88789 |
0.9748 | High Similarity | NPC145038 |
0.9748 | High Similarity | NPC236934 |
0.9748 | High Similarity | NPC274618 |
0.9748 | High Similarity | NPC276222 |
0.9748 | High Similarity | NPC253662 |
0.9748 | High Similarity | NPC135599 |
0.9748 | High Similarity | NPC179950 |
0.9748 | High Similarity | NPC56077 |
0.9748 | High Similarity | NPC113968 |
0.9748 | High Similarity | NPC308404 |
0.9748 | High Similarity | NPC277174 |
0.9748 | High Similarity | NPC73855 |
0.9748 | High Similarity | NPC328940 |
0.9747 | High Similarity | NPC29830 |
0.9689 | High Similarity | NPC244776 |
0.9689 | High Similarity | NPC116864 |
0.9689 | High Similarity | NPC67105 |
0.9689 | High Similarity | NPC259896 |
0.9689 | High Similarity | NPC156869 |
0.9689 | High Similarity | NPC255157 |
0.9689 | High Similarity | NPC254855 |
0.9689 | High Similarity | NPC136042 |
0.9689 | High Similarity | NPC206123 |
0.9689 | High Similarity | NPC29958 |
0.9689 | High Similarity | NPC67326 |
0.9688 | High Similarity | NPC265530 |
0.9688 | High Similarity | NPC226304 |
0.9688 | High Similarity | NPC325555 |
0.9686 | High Similarity | NPC240431 |
0.9686 | High Similarity | NPC55786 |
0.9686 | High Similarity | NPC277205 |
0.9686 | High Similarity | NPC19388 |
0.9684 | High Similarity | NPC127782 |
0.9684 | High Similarity | NPC300537 |
0.9632 | High Similarity | NPC294815 |
0.9632 | High Similarity | NPC16194 |
0.9632 | High Similarity | NPC476472 |
0.9632 | High Similarity | NPC19108 |
0.9632 | High Similarity | NPC473327 |
0.9632 | High Similarity | NPC220173 |
0.963 | High Similarity | NPC153755 |
0.963 | High Similarity | NPC245452 |
0.963 | High Similarity | NPC60735 |
0.963 | High Similarity | NPC26230 |
0.963 | High Similarity | NPC175107 |
0.963 | High Similarity | NPC190003 |
0.9627 | High Similarity | NPC229687 |
0.9627 | High Similarity | NPC227508 |
0.9627 | High Similarity | NPC43587 |
0.9625 | High Similarity | NPC210073 |
0.9625 | High Similarity | NPC197285 |
0.9625 | High Similarity | NPC115674 |
0.9625 | High Similarity | NPC21100 |
0.9623 | High Similarity | NPC19709 |
0.9573 | High Similarity | NPC470949 |
0.9573 | High Similarity | NPC292019 |
0.9573 | High Similarity | NPC268533 |
0.9573 | High Similarity | NPC202908 |
0.9573 | High Similarity | NPC122467 |
0.9573 | High Similarity | NPC89127 |
0.9573 | High Similarity | NPC472382 |
0.9573 | High Similarity | NPC65563 |
0.9573 | High Similarity | NPC472380 |
0.9573 | High Similarity | NPC471669 |
0.9573 | High Similarity | NPC472384 |
0.9573 | High Similarity | NPC14187 |
0.9571 | High Similarity | NPC42773 |
0.9571 | High Similarity | NPC101026 |
0.9571 | High Similarity | NPC21666 |
0.9571 | High Similarity | NPC45522 |
0.9571 | High Similarity | NPC24043 |
0.9571 | High Similarity | NPC4390 |
0.9571 | High Similarity | NPC169977 |
0.9568 | High Similarity | NPC235260 |
0.9568 | High Similarity | NPC20505 |
0.9568 | High Similarity | NPC155763 |
0.9568 | High Similarity | NPC177731 |
0.9568 | High Similarity | NPC285197 |
0.9568 | High Similarity | NPC21190 |
0.9568 | High Similarity | NPC231194 |
0.9568 | High Similarity | NPC79056 |
0.9568 | High Similarity | NPC150767 |
0.9568 | High Similarity | NPC183357 |
0.9568 | High Similarity | NPC78734 |
0.9568 | High Similarity | NPC51326 |
0.9568 | High Similarity | NPC105095 |
0.9568 | High Similarity | NPC22195 |
0.9568 | High Similarity | NPC44328 |
0.9565 | High Similarity | NPC477502 |
0.9565 | High Similarity | NPC149244 |
0.9565 | High Similarity | NPC229729 |
0.9565 | High Similarity | NPC48640 |
0.9565 | High Similarity | NPC275454 |
0.9565 | High Similarity | NPC45400 |
0.9563 | High Similarity | NPC311830 |
0.9563 | High Similarity | NPC22832 |
0.956 | High Similarity | NPC77660 |
0.956 | High Similarity | NPC189142 |
0.956 | High Similarity | NPC473043 |
0.9557 | High Similarity | NPC153342 |
0.9515 | High Similarity | NPC251417 |
0.9515 | High Similarity | NPC168584 |
0.9515 | High Similarity | NPC89052 |
0.9515 | High Similarity | NPC173837 |
0.9512 | High Similarity | NPC253685 |
0.9512 | High Similarity | NPC108202 |
0.9509 | High Similarity | NPC117260 |
0.9509 | High Similarity | NPC256760 |
0.9509 | High Similarity | NPC476405 |
0.9509 | High Similarity | NPC261254 |
0.9509 | High Similarity | NPC301683 |
0.9506 | High Similarity | NPC293629 |
0.9506 | High Similarity | NPC95855 |
0.9506 | High Similarity | NPC170675 |
0.9506 | High Similarity | NPC209296 |
0.9506 | High Similarity | NPC210042 |
0.9506 | High Similarity | NPC472381 |
0.9506 | High Similarity | NPC138927 |
0.9506 | High Similarity | NPC105283 |
0.9506 | High Similarity | NPC471457 |
0.9506 | High Similarity | NPC472383 |
0.9506 | High Similarity | NPC195257 |
0.9506 | High Similarity | NPC112755 |
0.9503 | High Similarity | NPC255615 |
0.9503 | High Similarity | NPC67037 |
0.9503 | High Similarity | NPC8856 |
0.95 | High Similarity | NPC191306 |
0.95 | High Similarity | NPC270335 |
0.95 | High Similarity | NPC222936 |
0.95 | High Similarity | NPC284960 |
0.95 | High Similarity | NPC168822 |
0.95 | High Similarity | NPC309025 |
0.95 | High Similarity | NPC243930 |
0.95 | High Similarity | NPC88023 |
0.9458 | High Similarity | NPC470443 |
0.9458 | High Similarity | NPC470444 |
0.9458 | High Similarity | NPC110941 |
0.9458 | High Similarity | NPC241423 |
0.9458 | High Similarity | NPC473571 |
0.9458 | High Similarity | NPC192539 |
0.9458 | High Similarity | NPC473682 |
0.9458 | High Similarity | NPC126784 |
0.9455 | High Similarity | NPC473862 |
0.9455 | High Similarity | NPC48984 |
0.9455 | High Similarity | NPC8573 |
0.9455 | High Similarity | NPC219043 |
0.9455 | High Similarity | NPC169733 |
0.9455 | High Similarity | NPC472385 |
0.9455 | High Similarity | NPC198324 |
0.9451 | High Similarity | NPC51774 |
0.9451 | High Similarity | NPC239549 |
0.9451 | High Similarity | NPC236191 |
0.9451 | High Similarity | NPC208668 |
0.9448 | High Similarity | NPC245014 |
0.9448 | High Similarity | NPC282987 |
0.9448 | High Similarity | NPC471416 |
0.9448 | High Similarity | NPC44558 |
0.9448 | High Similarity | NPC72249 |
0.9448 | High Similarity | NPC474434 |
0.9448 | High Similarity | NPC218488 |
0.9448 | High Similarity | NPC34287 |
0.9448 | High Similarity | NPC84265 |
0.9444 | High Similarity | NPC93099 |
0.9441 | High Similarity | NPC165720 |
0.9441 | High Similarity | NPC34531 |
0.9437 | High Similarity | NPC259834 |
0.9405 | High Similarity | NPC148710 |
0.9401 | High Similarity | NPC473071 |
0.9401 | High Similarity | NPC473073 |
0.9398 | High Similarity | NPC35167 |
0.9398 | High Similarity | NPC217520 |
0.9398 | High Similarity | NPC139571 |
0.9394 | High Similarity | NPC264735 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC270578 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 |
---|---|---|---|
0.9752 | High Similarity | NPD6797 | Phase 2 |
0.9691 | High Similarity | NPD7251 | Discontinued |
0.9568 | High Similarity | NPD7074 | Phase 3 |
0.9512 | High Similarity | NPD7808 | Phase 3 |
0.9506 | High Similarity | NPD7054 | Approved |
0.9448 | High Similarity | NPD7472 | Approved |
0.9394 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9321 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9321 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9321 | High Similarity | NPD6166 | Phase 2 |
0.9268 | High Similarity | NPD7804 | Clinical (unspecified phase) |
0.9207 | High Similarity | NPD3818 | Discontinued |
0.9187 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.9057 | High Similarity | NPD1934 | Approved |
0.9 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8827 | High Similarity | NPD3817 | Phase 2 |
0.8773 | High Similarity | NPD3882 | Suspended |
0.872 | High Similarity | NPD7075 | Discontinued |
0.8679 | High Similarity | NPD1512 | Approved |
0.8659 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.865 | High Similarity | NPD2801 | Approved |
0.8596 | High Similarity | NPD7993 | Clinical (unspecified phase) |
0.858 | High Similarity | NPD4380 | Phase 2 |
0.8553 | High Similarity | NPD1511 | Approved |
0.8547 | High Similarity | NPD6559 | Discontinued |
0.8537 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8476 | Intermediate Similarity | NPD6801 | Discontinued |
0.8385 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8373 | Intermediate Similarity | NPD5402 | Approved |
0.8323 | Intermediate Similarity | NPD6799 | Approved |
0.8291 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8291 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8284 | Intermediate Similarity | NPD5494 | Approved |
0.8282 | Intermediate Similarity | NPD5403 | Approved |
0.8239 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8222 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.816 | Intermediate Similarity | NPD5401 | Approved |
0.8155 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8133 | Intermediate Similarity | NPD6599 | Discontinued |
0.8129 | Intermediate Similarity | NPD6959 | Discontinued |
0.8103 | Intermediate Similarity | NPD3751 | Discontinued |
0.8095 | Intermediate Similarity | NPD7819 | Suspended |
0.8095 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8084 | Intermediate Similarity | NPD7411 | Suspended |
0.8081 | Intermediate Similarity | NPD3787 | Discontinued |
0.8057 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8035 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD1653 | Approved |
0.8 | Intermediate Similarity | NPD2796 | Approved |
0.8 | Intermediate Similarity | NPD7228 | Approved |
0.7977 | Intermediate Similarity | NPD6232 | Discontinued |
0.7952 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7943 | Intermediate Similarity | NPD7473 | Discontinued |
0.7939 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7937 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7933 | Intermediate Similarity | NPD8313 | Approved |
0.7933 | Intermediate Similarity | NPD8312 | Approved |
0.7919 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7911 | Intermediate Similarity | NPD1613 | Approved |
0.7911 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7845 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.784 | Intermediate Similarity | NPD7266 | Discontinued |
0.7821 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7819 | Intermediate Similarity | NPD6780 | Approved |
0.7819 | Intermediate Similarity | NPD6777 | Approved |
0.7819 | Intermediate Similarity | NPD6779 | Approved |
0.7819 | Intermediate Similarity | NPD6781 | Approved |
0.7819 | Intermediate Similarity | NPD6778 | Approved |
0.7819 | Intermediate Similarity | NPD6776 | Approved |
0.7819 | Intermediate Similarity | NPD6782 | Approved |
0.7803 | Intermediate Similarity | NPD919 | Approved |
0.7803 | Intermediate Similarity | NPD6234 | Discontinued |
0.7799 | Intermediate Similarity | NPD1240 | Approved |
0.7789 | Intermediate Similarity | NPD7435 | Discontinued |
0.7784 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7758 | Intermediate Similarity | NPD6190 | Approved |
0.7727 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7719 | Intermediate Similarity | NPD37 | Approved |
0.7717 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7714 | Intermediate Similarity | NPD1247 | Approved |
0.7702 | Intermediate Similarity | NPD1607 | Approved |
0.7696 | Intermediate Similarity | NPD7698 | Approved |
0.7696 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7696 | Intermediate Similarity | NPD7697 | Approved |
0.7688 | Intermediate Similarity | NPD4965 | Approved |
0.7688 | Intermediate Similarity | NPD4966 | Approved |
0.7688 | Intermediate Similarity | NPD943 | Approved |
0.7688 | Intermediate Similarity | NPD4967 | Phase 2 |
0.768 | Intermediate Similarity | NPD8151 | Discontinued |
0.7674 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7668 | Intermediate Similarity | NPD7584 | Approved |
0.7665 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7658 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7629 | Intermediate Similarity | NPD7701 | Phase 2 |
0.761 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7595 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.759 | Intermediate Similarity | NPD3750 | Approved |
0.759 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.759 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7586 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7576 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7566 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7565 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7565 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7553 | Intermediate Similarity | NPD6535 | Approved |
0.7553 | Intermediate Similarity | NPD6534 | Approved |
0.7551 | Intermediate Similarity | NPD7874 | Approved |
0.7551 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7543 | Intermediate Similarity | NPD3749 | Approved |
0.7531 | Intermediate Similarity | NPD230 | Phase 1 |
0.7531 | Intermediate Similarity | NPD1933 | Approved |
0.7527 | Intermediate Similarity | NPD7240 | Approved |
0.7526 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7526 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7513 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7513 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7474 | Intermediate Similarity | NPD8320 | Phase 1 |
0.7474 | Intermediate Similarity | NPD8319 | Approved |
0.7455 | Intermediate Similarity | NPD2935 | Discontinued |
0.7455 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7453 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7425 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7424 | Intermediate Similarity | NPD7801 | Approved |
0.7412 | Intermediate Similarity | NPD2532 | Approved |
0.7412 | Intermediate Similarity | NPD2534 | Approved |
0.7412 | Intermediate Similarity | NPD2533 | Approved |
0.7394 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7346 | Intermediate Similarity | NPD6798 | Discontinued |
0.7326 | Intermediate Similarity | NPD8150 | Discontinued |
0.7326 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7321 | Intermediate Similarity | NPD2800 | Approved |
0.7317 | Intermediate Similarity | NPD447 | Suspended |
0.731 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7289 | Intermediate Similarity | NPD3748 | Approved |
0.7283 | Intermediate Similarity | NPD5953 | Discontinued |
0.7273 | Intermediate Similarity | NPD7585 | Approved |
0.7268 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7246 | Intermediate Similarity | NPD6099 | Approved |
0.7246 | Intermediate Similarity | NPD6100 | Approved |
0.7241 | Intermediate Similarity | NPD7458 | Discontinued |
0.7241 | Intermediate Similarity | NPD3226 | Approved |
0.7225 | Intermediate Similarity | NPD920 | Approved |
0.7222 | Intermediate Similarity | NPD7583 | Approved |
0.7222 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7219 | Intermediate Similarity | NPD6674 | Discontinued |
0.7216 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7215 | Intermediate Similarity | NPD1091 | Approved |
0.7212 | Intermediate Similarity | NPD6355 | Discontinued |
0.7204 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7198 | Intermediate Similarity | NPD5619 | Clinical (unspecified phase) |
0.7198 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7195 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7188 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7188 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7186 | Intermediate Similarity | NPD7033 | Discontinued |
0.7184 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7174 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7169 | Intermediate Similarity | NPD6651 | Approved |
0.7157 | Intermediate Similarity | NPD7680 | Approved |
0.7151 | Intermediate Similarity | NPD7390 | Discontinued |
0.7135 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7135 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7134 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD1243 | Approved |
0.7117 | Intermediate Similarity | NPD6832 | Phase 2 |
0.711 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7107 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7101 | Intermediate Similarity | NPD2346 | Discontinued |
0.7101 | Intermediate Similarity | NPD2344 | Approved |
0.7099 | Intermediate Similarity | NPD2798 | Approved |
0.7093 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD2799 | Discontinued |
0.7076 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD9494 | Approved |
0.7048 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7045 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7037 | Intermediate Similarity | NPD1203 | Approved |
0.703 | Intermediate Similarity | NPD2313 | Discontinued |
0.7022 | Intermediate Similarity | NPD6844 | Discontinued |
0.7019 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7018 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7011 | Intermediate Similarity | NPD2403 | Approved |
0.7011 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7 | Intermediate Similarity | NPD7211 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD1610 | Phase 2 |
0.6995 | Remote Similarity | NPD5710 | Approved |
0.6995 | Remote Similarity | NPD5711 | Approved |
0.6982 | Remote Similarity | NPD1509 | Clinical (unspecified phase) |
0.6976 | Remote Similarity | NPD7930 | Approved |
0.6966 | Remote Similarity | NPD7615 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD5242 | Approved |
0.6944 | Remote Similarity | NPD5353 | Approved |
0.694 | Remote Similarity | NPD8127 | Discontinued |
0.6936 | Remote Similarity | NPD3887 | Approved |
0.6936 | Remote Similarity | NPD2309 | 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.