Structure

Physi-Chem Properties

Molecular Weight:  468.4
Volume:  531.553
LogP:  7.218
LogD:  6.081
LogS:  -6.808
# Rotatable Bonds:  2
TPSA:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.284
Synthetic Accessibility Score:  4.855
Fsp3:  0.906
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.05
MDCK Permeability:  3.323399869259447e-05
Pgp-inhibitor:  0.119
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.003
20% Bioavailability (F20%):  0.046
30% Bioavailability (F30%):  0.72

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.023
Plasma Protein Binding (PPB):  93.25576782226562%
Volume Distribution (VD):  1.14
Pgp-substrate:  1.833909511566162%

ADMET: Metabolism

CYP1A2-inhibitor:  0.049
CYP1A2-substrate:  0.359
CYP2C19-inhibitor:  0.095
CYP2C19-substrate:  0.946
CYP2C9-inhibitor:  0.127
CYP2C9-substrate:  0.506
CYP2D6-inhibitor:  0.099
CYP2D6-substrate:  0.865
CYP3A4-inhibitor:  0.43
CYP3A4-substrate:  0.544

ADMET: Excretion

Clearance (CL):  3.393
Half-life (T1/2):  0.084

ADMET: Toxicity

hERG Blockers:  0.044
Human Hepatotoxicity (H-HT):  0.114
Drug-inuced Liver Injury (DILI):  0.431
AMES Toxicity:  0.001
Rat Oral Acute Toxicity:  0.059
Maximum Recommended Daily Dose:  0.677
Skin Sensitization:  0.263
Carcinogencity:  0.005
Eye Corrosion:  0.951
Eye Irritation:  0.701
Respiratory Toxicity:  0.737

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC84868

Natural Product ID:  NPC84868
Common Name*:   Taraxasterol Acetate
IUPAC Name:   [(3S,4aR,6aR,6aR,6bR,8aR,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
Synonyms:   taraxasterol acetate
Standard InCHIKey:  SFEUTIOWNUGQMZ-ZHLOSDGBSA-N
Standard InCHI:  InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h21,23-27H,1,10-19H2,2-9H3/t21-,23-,24+,25-,26+,27-,29-,30+,31-,32-/m1/s1
SMILES:  C=C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)OC(=O)C)[C@H]2[C@@H]1C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1796000
PubChem CID:   13889352
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001553] Triterpenoids

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.phytochem.2005.10.025]
NPO16230 Malus pumila Species Rosaceae Eukaryota Fruit n.a. n.a. DOI[10.1021/jf970571j]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[11520245]
NPO29151 Jaborosa odonelliana Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[12027740]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[12045343]
NPO25119 Euonymus laxiflorus Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[12713415]
NPO25119 Euonymus laxiflorus Species Celastraceae Eukaryota n.a. leaf n.a. PMID[12713415]
NPO25119 Euonymus laxiflorus Species Celastraceae Eukaryota n.a. stem n.a. PMID[12713415]
NPO19263 Bulbinella floribunda Species Asphodelaceae Eukaryota roots n.a. n.a. PMID[12828488]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[14695801]
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota n.a. flower n.a. PMID[15481244]
NPO25515 Garcinia speciosa Species Clusiaceae Eukaryota barks n.a. n.a. PMID[15620248]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[16249088]
NPO17782 Inula britannica Species Asteraceae Eukaryota flowers n.a. n.a. PMID[16643020]
NPO25344 Caryocar villosum Species Caryocaraceae Eukaryota Fruits n.a. n.a. PMID[16792411]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[17156960]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[1791484]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. fruit n.a. PMID[18020353]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. Northeastern Regional Plant Introduction Station at Geneva 1966, 1967, and 1968 crop seasons PMID[18460139]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. spore n.a. PMID[18827358]
NPO24708 Mikania micrantha Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[19267453]
NPO7920 Pentadesma butyracea Species Clusiaceae Eukaryota n.a. n.a. n.a. PMID[19296616]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies Nagano, Japan 2008-MAY PMID[20039640]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[20384295]
NPO23707 Sinularia gyrosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[20430633]
NPO23707 Sinularia gyrosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[20499851]
NPO23525 Physalis sordida Species Solanaceae Eukaryota n.a. n.a. n.a. PMID[20575572]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[20702092]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. leaf n.a. PMID[20939540]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. stem n.a. PMID[20939540]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. fruit n.a. PMID[20939540]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. twig n.a. PMID[20939540]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[20939540]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. aerial part n.a. PMID[20973550]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota n.a. aerial part n.a. PMID[21391659]
NPO1528 Dalea elegans Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[21561780]
NPO29343 Phoebe porosa Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[21574561]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. rhizome n.a. PMID[21627108]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. root n.a. PMID[21627108]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting bodies n.a. n.a. PMID[21924611]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[22014750]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[22044278]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota fruiting body n.a. n.a. PMID[22047696]
NPO9064 Cirsium arvense Species Asteraceae Eukaryota n.a. fruit n.a. PMID[22396124]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[22817615]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[22934600]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. whole plant n.a. PMID[23678820]
NPO25727 Tabernaemontana divaricata Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[23944995]
NPO16230 Malus pumila Species Rosaceae Eukaryota n.a. fruit n.a. PMID[240326]
NPO28947 Dendrobium draconis Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[24844664]
NPO23998 Auxarthron reticulatum Species Onygenaceae Eukaryota n.a. n.a. n.a. PMID[24900275]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota n.a. n.a. n.a. PMID[25565282]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. PMID[26222905]
NPO25727 Tabernaemontana divaricata Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[26231157]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[26422318]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. PMID[26477735]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota Mycelia n.a. n.a. PMID[26807743]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27276091]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota Fruits n.a. n.a. PMID[28218000]
NPO25377 Ocimum gratissimum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[29192771]
NPO25727 Tabernaemontana divaricata Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[30169038]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Fruits n.a. n.a. PMID[30543429]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota Aerial Parts n.a. n.a. PMID[30653318]
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota Roots n.a. n.a. PMID[30676026]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Fruits n.a. n.a. PMID[30848923]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. The ‘Dolina Mogilnicy’ Organic Farming Products Cooperative (Wolkowo, Poland) 2016-Oct PMID[31416184]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a. Molise Region, Italy Autumn 2018 PMID[32803719]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a. Molise Region, Italy Spring 2019 PMID[32803719]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a. Molise Region, Italy PMID[32803719]
NPO6403 Phlegmariurus squarrosus Species Lycopodiaceae Eukaryota n.a. n.a. n.a. PMID[32941036]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota Fruiting Bodies n.a. n.a. PMID[33246107]
NPO29239 Anopterus glandulosus Species Escalloniaceae Eukaryota n.a. n.a. n.a. PMID[3443859]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a The rural area of Viçosa, State of Minas Gerais (MG), Brazil Adult stage PMID[35282307]
NPO25377 Ocimum gratissimum Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[6114991]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. PMID[6821187]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota Leaves n.a. n.a. PMID[8864235]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. fruit body n.a. PMID[9635497]
NPO16230 Malus pumila Species Rosaceae Eukaryota Fruits n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota Pollen Or Spore n.a. n.a. Database[FooDB]
NPO16230 Malus pumila Species Rosaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota Shoot Essent. Oil n.a. n.a. Database[FooDB]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16242 Phlojodicarpus sibiricus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24574 Berberis orthobotrys Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22408 Aconitum polyschistum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17782 Inula britannica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28627 Coptis trifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11062 Euonymus grandiflorus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25515 Garcinia speciosa Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16230 Malus pumila Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11062 Euonymus grandiflorus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16230 Malus pumila Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25608 Zanthoxylum acutifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22408 Aconitum polyschistum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8707.1 Pueraria montana var. lobata Varieties Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25890 Herba cirsii japonici n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO24574 Berberis orthobotrys Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2749 Baccharis dracunculifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25727 Tabernaemontana divaricata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6935 Microsorum punctatum Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25377 Ocimum gratissimum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24950 Eupatorium aschenbornianum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17782 Inula britannica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28627 Coptis trifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14387 Dalbergia ecastaphyllum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8685 Hymenocallis arenicola Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16242 Phlojodicarpus sibiricus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19689 Radix cirsii japonici Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25515 Garcinia speciosa Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25428 Ceriops decandra Species Rhizophoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23795 Herba seu radix cirsii japonici n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO16242 Phlojodicarpus sibiricus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17782 Inula britannica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19805 Forsythia viridissima Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8707.1 Pueraria montana var. lobata Varieties Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17782 Inula britannica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23725 Dytiscus marginalis Species Dytiscidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23583 Taonia australasica Species Dictyotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21570 Blumea eriantha Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24242 Haminoea cymbalum Species Haminoeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25341 Sanango racemosum Species Gesneriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23219 Lactarius sanguifluus Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22012 Cipadessa fruticosa Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16028 Chilocorus cacti Species Coccinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25344 Caryocar villosum Species Caryocaraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24860 Euphorbia formosana Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6935 Microsorum punctatum Species Polypodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17322 Bosistoa selwynii Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25608 Zanthoxylum acutifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1528 Dalea elegans Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7628 Cedrela toona Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29151 Jaborosa odonelliana Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8087 Aglaia foveolata Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24513 Streptomyces cyaneofuscatus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23998 Auxarthron reticulatum Species Onygenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25602 Crotalaria barbata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9064 Cirsium arvense Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22408 Aconitum polyschistum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25401 Glochidion philippicum Species Phyllanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23866 Anisocycla cymosa Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21387 Forsythia suspensa Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25119 Euonymus laxiflorus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2749 Baccharis dracunculifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24251 Taxus drupacea Species Taxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23336 Cladonia impexa Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25377 Ocimum gratissimum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24325 Ilex brevicuspis Species Aquifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5106 Sphaeria herpotrichoides n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO19263 Bulbinella floribunda Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25486 Zaluzania grayana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14515 Peschiera affinis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO9525 Relicina samoensis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25399 Patrinia intermedia Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23134 Artemisia kaschgarica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23456 Palaquium canaliculatum Species Sapotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25632 Sarcophyton buitendijki Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18825 Melissodes denticulata Species Apidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17833 Croton membranaceus Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25656 Rhizoctonia repens Species Ceratobasidiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16230 Malus pumila Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25244 Scopolia atropoides Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17561 Astragalus coluteocarpus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24666 Codium dwarkense Species Codiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24574 Berberis orthobotrys Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20636 Myoporum platycarpum Species Scrophulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9124 Inula japonica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25683 Columba livia Species Columbidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25515 Garcinia speciosa Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11062 Euonymus grandiflorus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1924 Oxytropis strobilacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24142 Cereus ocamponis Species Sagartiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28947 Dendrobium draconis Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8685 Hymenocallis arenicola Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25428 Ceriops decandra Species Rhizophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23525 Physalis sordida Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14387 Dalbergia ecastaphyllum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29329 Teucrium lepicephalum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9531 Premna latifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13819 Polyanthina nemorosa n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO6414 Eupatorium cannabinum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6125 Peucedanum ostruthium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28627 Coptis trifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6403 Phlegmariurus squarrosus Species Lycopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25269 Ganoderma lucidum Species Ganodermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24442 Calycotome villosa n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO28983 Cladonia grayi Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28782 Melodinus insulae-pinorum Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22536 Cladosporium cucumerinum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25313 Satureja douglasii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23707 Sinularia gyrosa Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24950 Eupatorium aschenbornianum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29169 Origanum vulgare Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29343 Phoebe porosa Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25206 Cucurbita moschata Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4471 Blumea densiflora Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3651 Ajania achilleoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25157 Cymbastela coralliophila Species Axinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25453 Solidago petiolaris Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24483 Acrisione denticulata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1493 Hericium erinaceus Species Hericiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28714 Chromolaena opadoclinia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4687 Gyromitra esculenta Species Discinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7920 Pentadesma butyracea Species Clusiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25727 Tabernaemontana divaricata Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17104 Pithecellobium racemosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18132 Cytisus purgans Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO480 Hygrophila erecta Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO743 Wardomyces inflatus Species Microascaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17782 Inula britannica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29412 Stenocarpus sinuatus Species Proteaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22056 Streptomyces roseoverticillatus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO24662 Ulmus laevis Species Ulmaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25064 Streptomyces purpurogeneiscleroticus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO12082 Aleochara curtula Species Staphylinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24534 Senecio heliopsis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25241 Cordyla africana Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24317 Primula integrifolia Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24149 Paracoccus denitrificans Species Rhodobacteraceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO25517 Colladonia triquetra n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO16035 Axinella massa Species Axinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25687 Archidendron ellipticum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15388 Eucalyptus globulus Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29223 Cystoseira algeriensis Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24903 Diplazium esculentum Species Athyriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25578 Chiton tuberculatus Species Chitonidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24710 Achillea biebersteinii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6024 Cratoxylum formosum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25115 Psychotria calocarpa Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25063 Ongokea gore Species Aptandraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20331 Aerva tomentosa Species Amaranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24708 Mikania micrantha Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24895 Parmelia springtonensis Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16242 Phlojodicarpus sibiricus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25067 Sanicula epipactis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22863 Littorina littorea Species Littorinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5973 Sonchus asper Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8707.1 Pueraria montana var. lobata Varieties Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11134 Himalaiella deltoidea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26652 Soroseris hookeriana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24854 Beltrania rhombica Species Beltraniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29239 Anopterus glandulosus Species Escalloniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1827 Morinda elliptica Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28722 Radermachera xylocarpa Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1785 Corallina rubens Species Corallinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16230 Malus pumila Species Rosaceae Eukaryota Fruit n.a. n.a. Database[USDA]

☑ 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].

  NP Quantity Composition/Concentration

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].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 0.68 % PMID[483365]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition = 4.73 % PMID[483365]

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC84868 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
0.9211 High Similarity NPC195334
0.9211 High Similarity NPC290495
0.92 High Similarity NPC305835
0.9091 High Similarity NPC286786
0.9079 High Similarity NPC304194
0.8974 High Similarity NPC132386
0.8961 High Similarity NPC108476
0.875 High Similarity NPC191965
0.8734 High Similarity NPC5280
0.8734 High Similarity NPC473742
0.8701 High Similarity NPC47808
0.8642 High Similarity NPC137306
0.8642 High Similarity NPC9892
0.8642 High Similarity NPC91525
0.8642 High Similarity NPC10005
0.8642 High Similarity NPC329943
0.8642 High Similarity NPC84121
0.8625 High Similarity NPC239362
0.8625 High Similarity NPC475509
0.8537 High Similarity NPC162107
0.8537 High Similarity NPC46912
0.8519 High Similarity NPC98270
0.8434 Intermediate Similarity NPC224145
0.8415 Intermediate Similarity NPC168231
0.84 Intermediate Similarity NPC211009
0.8354 Intermediate Similarity NPC206735
0.8333 Intermediate Similarity NPC475049
0.8272 Intermediate Similarity NPC139206
0.8267 Intermediate Similarity NPC301226
0.8235 Intermediate Similarity NPC113989
0.8235 Intermediate Similarity NPC120840
0.8214 Intermediate Similarity NPC4309
0.8194 Intermediate Similarity NPC474768
0.8193 Intermediate Similarity NPC187545
0.8182 Intermediate Similarity NPC144075
0.8148 Intermediate Similarity NPC472504
0.814 Intermediate Similarity NPC60755
0.814 Intermediate Similarity NPC470590
0.814 Intermediate Similarity NPC77099
0.814 Intermediate Similarity NPC285184
0.8118 Intermediate Similarity NPC30522
0.8046 Intermediate Similarity NPC86368
0.8023 Intermediate Similarity NPC474728
0.8 Intermediate Similarity NPC246708
0.8 Intermediate Similarity NPC40552
0.8 Intermediate Similarity NPC474845
0.7976 Intermediate Similarity NPC12774
0.7955 Intermediate Similarity NPC78580
0.7955 Intermediate Similarity NPC184006
0.7955 Intermediate Similarity NPC23621
0.7955 Intermediate Similarity NPC215700
0.7955 Intermediate Similarity NPC296164
0.7955 Intermediate Similarity NPC74751
0.7952 Intermediate Similarity NPC312660
0.7952 Intermediate Similarity NPC299963
0.7931 Intermediate Similarity NPC160506
0.7931 Intermediate Similarity NPC475416
0.7931 Intermediate Similarity NPC471901
0.7927 Intermediate Similarity NPC163236
0.7907 Intermediate Similarity NPC470588
0.7901 Intermediate Similarity NPC269791
0.7882 Intermediate Similarity NPC18064
0.7882 Intermediate Similarity NPC293564
0.7882 Intermediate Similarity NPC98442
0.7882 Intermediate Similarity NPC142415
0.7882 Intermediate Similarity NPC33768
0.7882 Intermediate Similarity NPC102683
0.7882 Intermediate Similarity NPC88716
0.7882 Intermediate Similarity NPC68160
0.7882 Intermediate Similarity NPC171203
0.7882 Intermediate Similarity NPC51700
0.7882 Intermediate Similarity NPC242468
0.7882 Intermediate Similarity NPC130577
0.7882 Intermediate Similarity NPC307426
0.7875 Intermediate Similarity NPC243594
0.7875 Intermediate Similarity NPC31031
0.7865 Intermediate Similarity NPC474727
0.7865 Intermediate Similarity NPC195715
0.7865 Intermediate Similarity NPC23241
0.7857 Intermediate Similarity NPC264317
0.7857 Intermediate Similarity NPC164424
0.7857 Intermediate Similarity NPC474013
0.7857 Intermediate Similarity NPC294438
0.7848 Intermediate Similarity NPC92489
0.7848 Intermediate Similarity NPC470766
0.7841 Intermediate Similarity NPC49776
0.7841 Intermediate Similarity NPC474436
0.7841 Intermediate Similarity NPC63118
0.7841 Intermediate Similarity NPC471902
0.7841 Intermediate Similarity NPC473690
0.7841 Intermediate Similarity NPC287118
0.7831 Intermediate Similarity NPC471037
0.7821 Intermediate Similarity NPC74639
0.7821 Intermediate Similarity NPC71152
0.7805 Intermediate Similarity NPC142163
0.7791 Intermediate Similarity NPC181225
0.7791 Intermediate Similarity NPC52169
0.7791 Intermediate Similarity NPC17733
0.7791 Intermediate Similarity NPC470629
0.7791 Intermediate Similarity NPC290690
0.7791 Intermediate Similarity NPC182797
0.7791 Intermediate Similarity NPC473242
0.7791 Intermediate Similarity NPC144069
0.7791 Intermediate Similarity NPC474512
0.7778 Intermediate Similarity NPC327179
0.7778 Intermediate Similarity NPC153987
0.7778 Intermediate Similarity NPC44083
0.7778 Intermediate Similarity NPC230151
0.7778 Intermediate Similarity NPC73013
0.7765 Intermediate Similarity NPC325594
0.7765 Intermediate Similarity NPC2783
0.7765 Intermediate Similarity NPC72638
0.7753 Intermediate Similarity NPC303863
0.775 Intermediate Similarity NPC101475
0.775 Intermediate Similarity NPC157996
0.775 Intermediate Similarity NPC40394
0.775 Intermediate Similarity NPC34177
0.7722 Intermediate Similarity NPC178383
0.7722 Intermediate Similarity NPC104387
0.7722 Intermediate Similarity NPC231256
0.7722 Intermediate Similarity NPC240235
0.7722 Intermediate Similarity NPC212879
0.7701 Intermediate Similarity NPC61543
0.7701 Intermediate Similarity NPC130520
0.7701 Intermediate Similarity NPC263393
0.7701 Intermediate Similarity NPC198664
0.7701 Intermediate Similarity NPC474972
0.7701 Intermediate Similarity NPC95246
0.7701 Intermediate Similarity NPC234346
0.7701 Intermediate Similarity NPC121798
0.7701 Intermediate Similarity NPC127689
0.7701 Intermediate Similarity NPC225585
0.7701 Intermediate Similarity NPC474686
0.7701 Intermediate Similarity NPC59263
0.7701 Intermediate Similarity NPC293048
0.7701 Intermediate Similarity NPC274330
0.7701 Intermediate Similarity NPC25906
0.7701 Intermediate Similarity NPC143232
0.7701 Intermediate Similarity NPC290972
0.7701 Intermediate Similarity NPC161751
0.7701 Intermediate Similarity NPC270768
0.7701 Intermediate Similarity NPC64872
0.7692 Intermediate Similarity NPC158347
0.7692 Intermediate Similarity NPC470425
0.7692 Intermediate Similarity NPC26413
0.7692 Intermediate Similarity NPC476879
0.7692 Intermediate Similarity NPC476878
0.7683 Intermediate Similarity NPC267517
0.7674 Intermediate Similarity NPC264005
0.7674 Intermediate Similarity NPC269360
0.7654 Intermediate Similarity NPC300499
0.7654 Intermediate Similarity NPC470396
0.7654 Intermediate Similarity NPC474989
0.7654 Intermediate Similarity NPC98386
0.7654 Intermediate Similarity NPC253807
0.7654 Intermediate Similarity NPC158662
0.7654 Intermediate Similarity NPC63020
0.7654 Intermediate Similarity NPC22955
0.7654 Intermediate Similarity NPC196753
0.7654 Intermediate Similarity NPC230295
0.7654 Intermediate Similarity NPC99168
0.764 Intermediate Similarity NPC74855
0.764 Intermediate Similarity NPC295643
0.764 Intermediate Similarity NPC163902
0.764 Intermediate Similarity NPC136313
0.764 Intermediate Similarity NPC272075
0.764 Intermediate Similarity NPC475061
0.764 Intermediate Similarity NPC473678
0.764 Intermediate Similarity NPC214756
0.764 Intermediate Similarity NPC307335
0.7625 Intermediate Similarity NPC14112
0.7625 Intermediate Similarity NPC30590
0.7625 Intermediate Similarity NPC278091
0.7625 Intermediate Similarity NPC265328
0.7625 Intermediate Similarity NPC27765
0.7625 Intermediate Similarity NPC86305
0.7625 Intermediate Similarity NPC122418
0.7625 Intermediate Similarity NPC78067
0.7625 Intermediate Similarity NPC290598
0.7625 Intermediate Similarity NPC93662
0.7625 Intermediate Similarity NPC120098
0.7619 Intermediate Similarity NPC474789
0.7619 Intermediate Similarity NPC52108
0.7614 Intermediate Similarity NPC470589
0.7614 Intermediate Similarity NPC172361
0.7614 Intermediate Similarity NPC328141
0.7614 Intermediate Similarity NPC477872
0.7614 Intermediate Similarity NPC18872
0.7614 Intermediate Similarity NPC7260
0.7614 Intermediate Similarity NPC290614
0.7614 Intermediate Similarity NPC291028
0.7614 Intermediate Similarity NPC130278
0.7614 Intermediate Similarity NPC273621
0.7614 Intermediate Similarity NPC126369
0.7614 Intermediate Similarity NPC111110
0.7614 Intermediate Similarity NPC210037
0.7614 Intermediate Similarity NPC227467
0.7614 Intermediate Similarity NPC120968
0.7614 Intermediate Similarity NPC86372
0.7609 Intermediate Similarity NPC477875

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC84868 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
0.7955 Intermediate Similarity NPD7748 Approved
0.7955 Intermediate Similarity NPD7900 Approved
0.7955 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD8035 Phase 2
0.7931 Intermediate Similarity NPD8034 Phase 2
0.7857 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD7645 Phase 2
0.7692 Intermediate Similarity NPD7902 Approved
0.7528 Intermediate Similarity NPD7515 Phase 2
0.7191 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.6966 Remote Similarity NPD7146 Approved
0.6966 Remote Similarity NPD7334 Approved
0.6966 Remote Similarity NPD6684 Approved
0.6966 Remote Similarity NPD5330 Approved
0.6966 Remote Similarity NPD7521 Approved
0.6966 Remote Similarity NPD6409 Approved
0.6889 Remote Similarity NPD3573 Approved
0.6875 Remote Similarity NPD7638 Approved
0.686 Remote Similarity NPD7525 Registered
0.6813 Remote Similarity NPD6903 Approved
0.6804 Remote Similarity NPD7640 Approved
0.6804 Remote Similarity NPD7639 Approved
0.6739 Remote Similarity NPD6051 Approved
0.6707 Remote Similarity NPD5777 Approved
0.6702 Remote Similarity NPD6399 Phase 3
0.663 Remote Similarity NPD5737 Approved
0.663 Remote Similarity NPD6672 Approved
0.6588 Remote Similarity NPD6117 Approved
0.6548 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6512 Remote Similarity NPD6116 Phase 1
0.6471 Remote Similarity NPD7339 Approved
0.6471 Remote Similarity NPD6942 Approved
0.6437 Remote Similarity NPD6697 Approved
0.6437 Remote Similarity NPD6115 Approved
0.6437 Remote Similarity NPD6118 Approved
0.6437 Remote Similarity NPD6114 Approved
0.6413 Remote Similarity NPD6098 Approved
0.6413 Remote Similarity NPD3618 Phase 1
0.6395 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6392 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6383 Remote Similarity NPD5328 Approved
0.6374 Remote Similarity NPD4786 Approved
0.6355 Remote Similarity NPD8133 Approved
0.6337 Remote Similarity NPD7632 Discontinued
0.6333 Remote Similarity NPD3667 Approved
0.6333 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7732 Phase 3
0.6311 Remote Similarity NPD5739 Approved
0.6311 Remote Similarity NPD6402 Approved
0.6311 Remote Similarity NPD6675 Approved
0.6311 Remote Similarity NPD7128 Approved
0.6286 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6264 Remote Similarity NPD4788 Approved
0.625 Remote Similarity NPD6079 Approved
0.6211 Remote Similarity NPD6673 Approved
0.6211 Remote Similarity NPD6080 Approved
0.6211 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6904 Approved
0.62 Remote Similarity NPD4225 Approved
0.6196 Remote Similarity NPD3668 Phase 3
0.619 Remote Similarity NPD7320 Approved
0.619 Remote Similarity NPD6899 Approved
0.619 Remote Similarity NPD6881 Approved
0.6182 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6168 Remote Similarity NPD8130 Phase 1
0.6161 Remote Similarity NPD8294 Approved
0.6161 Remote Similarity NPD8377 Approved
0.6154 Remote Similarity NPD6008 Approved
0.614 Remote Similarity NPD8328 Phase 3
0.6132 Remote Similarity NPD6372 Approved
0.6132 Remote Similarity NPD6373 Approved
0.6129 Remote Similarity NPD1694 Approved
0.6122 Remote Similarity NPD6001 Approved
0.6118 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6118 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6111 Remote Similarity NPD8297 Approved
0.6106 Remote Similarity NPD8033 Approved
0.6106 Remote Similarity NPD8296 Approved
0.6106 Remote Similarity NPD8335 Approved
0.6106 Remote Similarity NPD8379 Approved
0.6106 Remote Similarity NPD8378 Approved
0.6106 Remote Similarity NPD8380 Approved
0.6105 Remote Similarity NPD5208 Approved
0.61 Remote Similarity NPD6083 Phase 2
0.61 Remote Similarity NPD6084 Phase 2
0.6095 Remote Similarity NPD5697 Approved
0.6095 Remote Similarity NPD5701 Approved
0.6082 Remote Similarity NPD6411 Approved
0.6076 Remote Similarity NPD1145 Discontinued
0.6075 Remote Similarity NPD7290 Approved
0.6075 Remote Similarity NPD7102 Approved
0.6075 Remote Similarity NPD6883 Approved
0.6071 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6071 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6038 Remote Similarity NPD6011 Approved
0.6022 Remote Similarity NPD3665 Phase 1
0.6022 Remote Similarity NPD3666 Approved
0.6022 Remote Similarity NPD3133 Approved
0.602 Remote Similarity NPD4202 Approved
0.6019 Remote Similarity NPD6650 Approved
0.6019 Remote Similarity NPD6847 Approved
0.6019 Remote Similarity NPD6649 Approved
0.6019 Remote Similarity NPD6869 Approved
0.6019 Remote Similarity NPD6617 Approved
0.6019 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5982 Remote Similarity NPD7328 Approved
0.5982 Remote Similarity NPD7327 Approved
0.5981 Remote Similarity NPD6014 Approved
0.5981 Remote Similarity NPD6012 Approved
0.5981 Remote Similarity NPD6013 Approved
0.5977 Remote Similarity NPD6926 Approved
0.5977 Remote Similarity NPD6924 Approved
0.5963 Remote Similarity NPD6882 Approved
0.5934 Remote Similarity NPD6928 Phase 2
0.593 Remote Similarity NPD4243 Approved
0.5929 Remote Similarity NPD7516 Approved
0.5918 Remote Similarity NPD5693 Phase 1
0.5918 Remote Similarity NPD6050 Approved
0.5909 Remote Similarity NPD3702 Approved
0.5909 Remote Similarity NPD8039 Approved
0.5909 Remote Similarity NPD8264 Approved
0.5909 Remote Similarity NPD3703 Phase 2
0.5904 Remote Similarity NPD4224 Phase 2
0.59 Remote Similarity NPD5695 Phase 3
0.5893 Remote Similarity NPD7115 Discovery
0.5888 Remote Similarity NPD5345 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5696 Approved
0.5876 Remote Similarity NPD6101 Approved
0.5876 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5843 Remote Similarity NPD6933 Approved
0.5842 Remote Similarity NPD5222 Approved
0.5842 Remote Similarity NPD5349 Clinical (unspecified phase)
0.5842 Remote Similarity NPD4697 Phase 3
0.5842 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5842 Remote Similarity NPD7614 Phase 1
0.5842 Remote Similarity NPD5221 Approved
0.5824 Remote Similarity NPD4195 Approved
0.5818 Remote Similarity NPD8077 Approved
0.5818 Remote Similarity NPD8078 Approved
0.5816 Remote Similarity NPD5207 Approved
0.5816 Remote Similarity NPD5692 Phase 3
0.5814 Remote Similarity NPD4245 Approved
0.5814 Remote Similarity NPD4244 Approved
0.5814 Remote Similarity NPD4787 Phase 1
0.5804 Remote Similarity NPD6868 Approved
0.58 Remote Similarity NPD5707 Approved
0.5795 Remote Similarity NPD4785 Approved
0.5795 Remote Similarity NPD4784 Approved
0.5794 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5784 Remote Similarity NPD4755 Approved
0.5784 Remote Similarity NPD5173 Approved
0.5778 Remote Similarity NPD8143 Approved
0.5778 Remote Similarity NPD8144 Approved
0.5766 Remote Similarity NPD6858 Approved
0.5766 Remote Similarity NPD7094 Approved
0.5765 Remote Similarity NPD5360 Phase 3
0.5765 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5761 Remote Similarity NPD7509 Discontinued
0.5761 Remote Similarity NPD4748 Discontinued
0.5758 Remote Similarity NPD5694 Approved
0.5758 Remote Similarity NPD7637 Suspended
0.5747 Remote Similarity NPD7150 Approved
0.5747 Remote Similarity NPD6081 Approved
0.5747 Remote Similarity NPD7151 Approved
0.5747 Remote Similarity NPD7152 Approved
0.5745 Remote Similarity NPD6695 Phase 3
0.5728 Remote Similarity NPD5290 Discontinued
0.5702 Remote Similarity NPD6335 Approved
0.5698 Remote Similarity NPD6923 Approved
0.5698 Remote Similarity NPD6922 Approved
0.5698 Remote Similarity NPD3698 Phase 2
0.569 Remote Similarity NPD7503 Approved
0.5688 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5684 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5673 Remote Similarity NPD5285 Approved
0.5673 Remote Similarity NPD4700 Approved
0.5673 Remote Similarity NPD5286 Approved
0.5673 Remote Similarity NPD4696 Approved
0.567 Remote Similarity NPD7750 Discontinued
0.567 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5667 Remote Similarity NPD7736 Approved
0.5664 Remote Similarity NPD6274 Approved
0.5663 Remote Similarity NPD5325 Clinical (unspecified phase)
0.566 Remote Similarity NPD7912 Approved
0.566 Remote Similarity NPD7986 Approved
0.566 Remote Similarity NPD7911 Approved
0.566 Remote Similarity NPD7987 Approved
0.5652 Remote Similarity NPD6929 Approved
0.5652 Remote Similarity NPD7100 Approved
0.5652 Remote Similarity NPD7101 Approved
0.5648 Remote Similarity NPD6412 Phase 2
0.5638 Remote Similarity NPD4221 Approved
0.5638 Remote Similarity NPD4223 Phase 3
0.5636 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5632 Remote Similarity NPD7143 Approved
0.5632 Remote Similarity NPD7144 Approved
0.5632 Remote Similarity NPD4789 Approved
0.563 Remote Similarity NPD7507 Approved
0.5625 Remote Similarity NPD4632 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data