Structure

Physi-Chem Properties

Molecular Weight:  222.2
Volume:  257.037
LogP:  3.868
LogD:  3.189
LogS:  -3.642
# Rotatable Bonds:  1
TPSA:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  1

MedChem Properties

QED Drug-Likeness Score:  0.663
Synthetic Accessibility Score:  3.788
Fsp3:  0.867
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.58
MDCK Permeability:  1.4063370144867804e-05
Pgp-inhibitor:  0.099
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.003
20% Bioavailability (F20%):  0.332
30% Bioavailability (F30%):  0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.302
Plasma Protein Binding (PPB):  96.37418365478516%
Volume Distribution (VD):  2.186
Pgp-substrate:  2.190823554992676%

ADMET: Metabolism

CYP1A2-inhibitor:  0.109
CYP1A2-substrate:  0.567
CYP2C19-inhibitor:  0.196
CYP2C19-substrate:  0.9
CYP2C9-inhibitor:  0.163
CYP2C9-substrate:  0.564
CYP2D6-inhibitor:  0.054
CYP2D6-substrate:  0.191
CYP3A4-inhibitor:  0.094
CYP3A4-substrate:  0.216

ADMET: Excretion

Clearance (CL):  7.384
Half-life (T1/2):  0.261

ADMET: Toxicity

hERG Blockers:  0.014
Human Hepatotoxicity (H-HT):  0.047
Drug-inuced Liver Injury (DILI):  0.034
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.015
Maximum Recommended Daily Dose:  0.071
Skin Sensitization:  0.428
Carcinogencity:  0.069
Eye Corrosion:  0.943
Eye Irritation:  0.962
Respiratory Toxicity:  0.189

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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  Natural Product: NPC179024

Natural Product ID:  NPC179024
Common Name*:   Gamma-Eudesmol
IUPAC Name:   2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
Synonyms:   Gamma-Eudesmol
Standard InCHIKey:  WMOPMQRJLLIEJV-IUODEOHRSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15-/m1/s1
SMILES:  CC1=C2C[C@@H](CC[C@@]2(C)CCC1)C(C)(C)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL477900
PubChem CID:   6432005
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001550] Sesquiterpenoids
          • [CHEMONTID:0000101] Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

*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
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.foodchem.2009.03.042]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. rhizome n.a. DOI[10.1021/np100392m]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.3136/fstr.15.499]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/AJB10.140]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/AJB2010.000-3252]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. DOI[10.5897/JMPR.9000078]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[10479314]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[10650079]
NPO9348 Cananga odorata Species Annonaceae Eukaryota fruits n.a. n.a. PMID[11374955]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. flower n.a. PMID[12130858]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota leaves n.a. n.a. PMID[12828478]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota Roots n.a. n.a. PMID[14510592]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota stems n.a. n.a. PMID[1517737]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. root n.a. PMID[15520511]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. aerial part n.a. PMID[15577228]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota seeds n.a. n.a. PMID[15620254]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO13465 Salvia broussonetii Species Lamiaceae Eukaryota roots n.a. n.a. PMID[15969497]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota seeds n.a. n.a. PMID[1624939]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[16441070]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[1659613]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Leaves the campus of Panjab University, Chandigarh, India PMID[16989303]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[17027268]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota stem bark n.a. n.a. PMID[17918910]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. stem n.a. PMID[18175990]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. rhizome n.a. PMID[18787781]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota Stems; Barks n.a. n.a. PMID[19086868]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[19299148]
NPO13135 Campylotropis hirtella Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[19481938]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota Seeds n.a. n.a. PMID[19715321]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. PMID[19919095]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota Seeds n.a. n.a. PMID[19931461]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota stems n.a. n.a. PMID[20387902]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[20879743]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. root n.a. PMID[2092947]
NPO29141 Panax ginseng Species Araliaceae Eukaryota berry n.a. n.a. PMID[21216145]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[21302967]
NPO9348 Cananga odorata Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[21504145]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[21807513]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. PMID[22085682]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[22281186]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[22672802]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota flower buds and leaves Khon Kaen province, Thailand 2010 PMID[23270663]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[23403897]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Leaves n.a. n.a. PMID[23642481]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. root n.a. PMID[23738470]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[23738470]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[23755850]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. bark n.a. PMID[23823874]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO9348 Cananga odorata Species Annonaceae Eukaryota flower buds Thailand n.a. PMID[24601675]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers Tongxiang, China n.a. PMID[24621197]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Essential oil n.a. n.a. PMID[24641242]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[25275213]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[26099993]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Flowers n.a. n.a. PMID[26462418]
NPO13745 Gynoxys verrucosa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27057812]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. PMID[27128895]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27228227]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[27588326]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. PMID[27997206]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Flowers n.a. n.a. PMID[28156114]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota Flowers n.a. n.a. PMID[28248102]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[28294615]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. PMID[28485933]
NPO6698 Euphorbia pithyusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[28671832]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota Resinous Wood n.a. n.a. PMID[29227647]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[29400471]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota Aerial Parts n.a. n.a. PMID[30726671]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. PMID[31291099]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota Aerial Parts n.a. n.a. PMID[32991171]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[3572418]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[9544564]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[9868158]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. root n.a. PMID[9987830]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO10532 Pinus edulis Species Pinaceae Eukaryota n.a. n.a. Database[FooDB]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO10532 Pinus edulis Species Pinaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO10597 Fructus syzygii n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6731 Ononis spinosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13135 Campylotropis hirtella Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7773 Crinum moorei Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9348 Cananga odorata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10391 Dolomiaea souliei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9348 Cananga odorata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6731 Ononis spinosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3482 Alpinia flabellata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12265 Aquilaria agallochum Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13135 Campylotropis hirtella Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10597 Fructus syzygii n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7773 Crinum moorei Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15826 Cortex magnoliae officinalis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6731 Ononis spinosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17166 Euphorbia palustris Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12265 Aquilaria agallochum Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10391 Dolomiaea souliei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7929 Curcuma zedoaria Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11791 Magnolia obovata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12205 Eucalyptus apodophylla Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5456 Juniperus drupacea Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21720 Talaromyces variabilis Species Trichocomaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1815 Breonia chinensis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10391 Dolomiaea souliei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13617 Eria rigida Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7822.1 Eucalyptus globulus subsp. bicostata Subspecies Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9704 Sonneratia caseolaris Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15992 Hypogymnia vittata Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17358 Sorbus torminalis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13353 Sedum sarmentosum Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11843 Stephania zippeliana Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23256 Mentha arvensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18046 Mosla chinensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10048 Pyrus bourgaeana Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6698 Euphorbia pithyusa Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1257 Distephanus angulifolius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11576 Glycosmis macrophylla Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12565 Hypericum polyanthemum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8583 Angelica japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO273 Phyllobates bicolor Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2618 Curcuma wenyujin Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12091 Martensia denticulata Species Delesseriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17336 Benincasa hispida Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18068 Curcuma phaeocaulis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11190 Veronica polita Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11246 Ononis viscosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23384 Rhodiola semenovii Species Crassulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14329 Sigillina signifera Species Polycitoridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20440 Chrysanthemum x morifolium Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8934 Gypsophila perfoliata Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12483 Holarrhena floribunda Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7773 Crinum moorei Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12584 Atractylodes chinensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9348 Cananga odorata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15514 Pedicularis rex Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17166 Euphorbia palustris Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2043 Pseudocyphellaria coronata Species Lobariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12018 Alternaria bataticola Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7009 Callyspongia spinosissima Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25118 Centaurea benedicta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8721 Parectatosoma mocquerysi Species Anisacanthidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2070 Thioalkalivibrio versutus Species Ectothiorhodospiraceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO15299 Sandoricum koetjape Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10532 Pinus edulis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10605 Tristania conferta Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4368 Magnolia officinalis Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO865 Dendrobium loddigesii Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13745 Gynoxys verrucosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22691 Mentha cardiaca Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10922 Pentaclethra macrophylla Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11592 Cuphea hyssopifolia Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2568 Posidonia oceanica Species Posidoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13465 Salvia broussonetii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15405 Suaeda maritima Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3482 Alpinia flabellata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3478 Nelumbo nucifera Species Nelumbonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5998 Echinoclathria subhispida Species Microcionidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9538 Pterocarpus erinaceus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22741 Curcuma kwangsiensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4282 Fouquieria diguetii Species Fouquieriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14455 Triunia erythrocarpa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO526 Salvia sessei Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13018 Thelephora aurantiotincta Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14602 Vitex negundo Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6731 Ononis spinosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10638 Plectranthus myrianthus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14558 Aquilaria sinensis Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9532 Vernonia cistifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13228 Farfugium japonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14194 Mamestra brassicae Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29334 Oplopanax elatus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2680 Holothuria squamifera Species Holothuriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21355 Elsholtzia ciliata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3873 Crotalaria candicans Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22258 Chrysanthemum indicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13135 Campylotropis hirtella Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27148 Chuquiraga erinacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7844 Fritillaria hupehensis Species Liliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18026 Bipolaris sacchari Species Pleosporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16087 Atractylodes lancea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6289 Ceropegia dichotoma Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9319 Pterocaulon virgatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5043 Eria japonica Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10905 Baccharis truncata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9133 Lathyrus latifolius Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13857 Mentha canadensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12265 Aquilaria agallochum Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  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
NPO15538 NPC179024 n.a. Leaves 0.01 ± 0.001 n.a. n.a. % PMID[16989303]
NPO15538 NPC179024 n.a. Leaves 0.50 ± 0.011 n.a. n.a. % PMID[16989303]
NPO15538 NPC179024 n.a. Leaves 1.09 ±0.117 n.a. n.a. % PMID[16989303]
NPO15538 NPC179024 n.a. Leaves 10.58 ± 0.488 n.a. n.a. % PMID[16989303]

☑ 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
NPT65 Cell Line HepG2 Homo sapiens IC50 = 1.5 ug.mL-1 PMID[525026]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 0.01 ug.mL-1 PMID[525026]

☑ 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 NPC179024 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
0.8571 High Similarity NPC264779
0.8525 High Similarity NPC279434
0.8475 Intermediate Similarity NPC194208
0.8475 Intermediate Similarity NPC79576
0.8475 Intermediate Similarity NPC282694
0.8333 Intermediate Similarity NPC81615
0.8333 Intermediate Similarity NPC174956
0.8305 Intermediate Similarity NPC135648
0.8276 Intermediate Similarity NPC189290
0.8276 Intermediate Similarity NPC474769
0.8246 Intermediate Similarity NPC39068
0.8182 Intermediate Similarity NPC181255
0.8182 Intermediate Similarity NPC179169
0.8182 Intermediate Similarity NPC35519
0.8182 Intermediate Similarity NPC306195
0.8182 Intermediate Similarity NPC157781
0.8 Intermediate Similarity NPC26906
0.8 Intermediate Similarity NPC214584
0.8 Intermediate Similarity NPC475728
0.7969 Intermediate Similarity NPC94192
0.7969 Intermediate Similarity NPC208999
0.7969 Intermediate Similarity NPC96484
0.7903 Intermediate Similarity NPC96793
0.7903 Intermediate Similarity NPC323424
0.7879 Intermediate Similarity NPC164022
0.7846 Intermediate Similarity NPC474248
0.7846 Intermediate Similarity NPC476431
0.7812 Intermediate Similarity NPC171225
0.7812 Intermediate Similarity NPC197805
0.7778 Intermediate Similarity NPC163678
0.7759 Intermediate Similarity NPC218525
0.7727 Intermediate Similarity NPC92801
0.7727 Intermediate Similarity NPC34834
0.7719 Intermediate Similarity NPC192962
0.7692 Intermediate Similarity NPC216460
0.7692 Intermediate Similarity NPC32055
0.7656 Intermediate Similarity NPC476039
0.7656 Intermediate Similarity NPC286669
0.7656 Intermediate Similarity NPC222366
0.7656 Intermediate Similarity NPC202017
0.7647 Intermediate Similarity NPC470299
0.7619 Intermediate Similarity NPC101128
0.7619 Intermediate Similarity NPC225415
0.7612 Intermediate Similarity NPC167706
0.7612 Intermediate Similarity NPC110799
0.7581 Intermediate Similarity NPC41160
0.7544 Intermediate Similarity NPC71506
0.7544 Intermediate Similarity NPC177112
0.7541 Intermediate Similarity NPC5698
0.75 Intermediate Similarity NPC201373
0.75 Intermediate Similarity NPC258595
0.75 Intermediate Similarity NPC182717
0.75 Intermediate Similarity NPC64123
0.75 Intermediate Similarity NPC474140
0.75 Intermediate Similarity NPC471799
0.7463 Intermediate Similarity NPC145498
0.7455 Intermediate Similarity NPC100445
0.7429 Intermediate Similarity NPC265588
0.7424 Intermediate Similarity NPC160209
0.7419 Intermediate Similarity NPC323153
0.7419 Intermediate Similarity NPC66020
0.7391 Intermediate Similarity NPC100334
0.7391 Intermediate Similarity NPC201048
0.7391 Intermediate Similarity NPC476366
0.7391 Intermediate Similarity NPC471797
0.7385 Intermediate Similarity NPC103734
0.7385 Intermediate Similarity NPC149680
0.7358 Intermediate Similarity NPC192529
0.7353 Intermediate Similarity NPC242992
0.7353 Intermediate Similarity NPC23954
0.7353 Intermediate Similarity NPC242001
0.7344 Intermediate Similarity NPC107540
0.7344 Intermediate Similarity NPC68656
0.7344 Intermediate Similarity NPC290367
0.7324 Intermediate Similarity NPC318495
0.7324 Intermediate Similarity NPC266193
0.7324 Intermediate Similarity NPC155986
0.7324 Intermediate Similarity NPC257666
0.7324 Intermediate Similarity NPC198968
0.7313 Intermediate Similarity NPC473893
0.7313 Intermediate Similarity NPC471560
0.7302 Intermediate Similarity NPC475251
0.7302 Intermediate Similarity NPC469728
0.7286 Intermediate Similarity NPC118508
0.7286 Intermediate Similarity NPC304309
0.7286 Intermediate Similarity NPC22105
0.7286 Intermediate Similarity NPC134847
0.7286 Intermediate Similarity NPC322353
0.7286 Intermediate Similarity NPC162742
0.7286 Intermediate Similarity NPC121744
0.7286 Intermediate Similarity NPC32832
0.7286 Intermediate Similarity NPC285893
0.7286 Intermediate Similarity NPC133580
0.7286 Intermediate Similarity NPC138374
0.7286 Intermediate Similarity NPC141071
0.7286 Intermediate Similarity NPC34700
0.7286 Intermediate Similarity NPC136188
0.7286 Intermediate Similarity NPC230301
0.7286 Intermediate Similarity NPC288035
0.7286 Intermediate Similarity NPC471723
0.7286 Intermediate Similarity NPC257347
0.7286 Intermediate Similarity NPC28657
0.7273 Intermediate Similarity NPC139207
0.7273 Intermediate Similarity NPC14552
0.7273 Intermediate Similarity NPC253303
0.7273 Intermediate Similarity NPC68703
0.7273 Intermediate Similarity NPC269077
0.7273 Intermediate Similarity NPC69649
0.7273 Intermediate Similarity NPC114651
0.7273 Intermediate Similarity NPC185874
0.7246 Intermediate Similarity NPC130665
0.7246 Intermediate Similarity NPC259049
0.7246 Intermediate Similarity NPC265485
0.7246 Intermediate Similarity NPC220939
0.7231 Intermediate Similarity NPC11555
0.7231 Intermediate Similarity NPC471200
0.7231 Intermediate Similarity NPC60837
0.7231 Intermediate Similarity NPC2728
0.7231 Intermediate Similarity NPC282619
0.7231 Intermediate Similarity NPC208198
0.7231 Intermediate Similarity NPC172613
0.7222 Intermediate Similarity NPC179028
0.7222 Intermediate Similarity NPC275494
0.7222 Intermediate Similarity NPC321514
0.7222 Intermediate Similarity NPC471409
0.7222 Intermediate Similarity NPC476808
0.7213 Intermediate Similarity NPC278550
0.7193 Intermediate Similarity NPC329773
0.7188 Intermediate Similarity NPC83200
0.7183 Intermediate Similarity NPC300324
0.7183 Intermediate Similarity NPC106364
0.7183 Intermediate Similarity NPC106432
0.7183 Intermediate Similarity NPC122418
0.7183 Intermediate Similarity NPC290598
0.7183 Intermediate Similarity NPC321381
0.7183 Intermediate Similarity NPC73875
0.7183 Intermediate Similarity NPC46160
0.7183 Intermediate Similarity NPC107059
0.7183 Intermediate Similarity NPC202642
0.7183 Intermediate Similarity NPC470362
0.7183 Intermediate Similarity NPC247325
0.7183 Intermediate Similarity NPC96319
0.7183 Intermediate Similarity NPC120098
0.7183 Intermediate Similarity NPC92080
0.7183 Intermediate Similarity NPC129165
0.7183 Intermediate Similarity NPC244488
0.7183 Intermediate Similarity NPC27765
0.7183 Intermediate Similarity NPC30590
0.7183 Intermediate Similarity NPC470749
0.7183 Intermediate Similarity NPC134330
0.7183 Intermediate Similarity NPC240604
0.7183 Intermediate Similarity NPC321016
0.7183 Intermediate Similarity NPC265328
0.7183 Intermediate Similarity NPC113733
0.7183 Intermediate Similarity NPC189883
0.7164 Intermediate Similarity NPC276616
0.7164 Intermediate Similarity NPC244790
0.7164 Intermediate Similarity NPC245795
0.7143 Intermediate Similarity NPC469533
0.7143 Intermediate Similarity NPC243342
0.7143 Intermediate Similarity NPC469534
0.7143 Intermediate Similarity NPC240506
0.7143 Intermediate Similarity NPC477138
0.7143 Intermediate Similarity NPC27395
0.7143 Intermediate Similarity NPC469593
0.7143 Intermediate Similarity NPC329090
0.7143 Intermediate Similarity NPC22134
0.7143 Intermediate Similarity NPC252809
0.7143 Intermediate Similarity NPC91858
0.7123 Intermediate Similarity NPC291379
0.7123 Intermediate Similarity NPC170394
0.7123 Intermediate Similarity NPC231431
0.7123 Intermediate Similarity NPC328714
0.7121 Intermediate Similarity NPC476406
0.7121 Intermediate Similarity NPC473929
0.7121 Intermediate Similarity NPC475897
0.7119 Intermediate Similarity NPC36002
0.7119 Intermediate Similarity NPC102336
0.7101 Intermediate Similarity NPC84790
0.7101 Intermediate Similarity NPC160817
0.7083 Intermediate Similarity NPC132542
0.7083 Intermediate Similarity NPC472805
0.7083 Intermediate Similarity NPC101475
0.7083 Intermediate Similarity NPC470711
0.7083 Intermediate Similarity NPC214570
0.7083 Intermediate Similarity NPC34177
0.7083 Intermediate Similarity NPC283619
0.7083 Intermediate Similarity NPC157996
0.7083 Intermediate Similarity NPC91594
0.7083 Intermediate Similarity NPC90979
0.7083 Intermediate Similarity NPC470758
0.7083 Intermediate Similarity NPC34019
0.7083 Intermediate Similarity NPC40394
0.7083 Intermediate Similarity NPC197659
0.7083 Intermediate Similarity NPC471798
0.7083 Intermediate Similarity NPC130136
0.7077 Intermediate Similarity NPC144650
0.7077 Intermediate Similarity NPC219940
0.7049 Intermediate Similarity NPC274396
0.7042 Intermediate Similarity NPC471468

  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 NPC179024 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
0.7879 Intermediate Similarity NPD4243 Approved
0.7647 Intermediate Similarity NPD4785 Approved
0.7647 Intermediate Similarity NPD4784 Approved
0.7536 Intermediate Similarity NPD4190 Phase 3
0.7536 Intermediate Similarity NPD5275 Approved
0.7286 Intermediate Similarity NPD7339 Approved
0.7286 Intermediate Similarity NPD6942 Approved
0.7183 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6924 Approved
0.7143 Intermediate Similarity NPD6926 Approved
0.7123 Intermediate Similarity NPD4195 Approved
0.7027 Intermediate Similarity NPD4748 Discontinued
0.6986 Remote Similarity NPD3617 Approved
0.6944 Remote Similarity NPD6933 Approved
0.6933 Remote Similarity NPD4692 Approved
0.6933 Remote Similarity NPD4139 Approved
0.6892 Remote Similarity NPD7645 Phase 2
0.6885 Remote Similarity NPD342 Phase 1
0.6842 Remote Similarity NPD4221 Approved
0.6842 Remote Similarity NPD4223 Phase 3
0.6812 Remote Similarity NPD6923 Approved
0.6812 Remote Similarity NPD6922 Approved
0.68 Remote Similarity NPD7525 Registered
0.6786 Remote Similarity NPD388 Approved
0.6786 Remote Similarity NPD386 Approved
0.6769 Remote Similarity NPD368 Approved
0.6716 Remote Similarity NPD7341 Phase 2
0.6714 Remote Similarity NPD7144 Approved
0.6714 Remote Similarity NPD7143 Approved
0.6667 Remote Similarity NPD4197 Approved
0.6623 Remote Similarity NPD3667 Approved
0.662 Remote Similarity NPD7152 Approved
0.662 Remote Similarity NPD7151 Approved
0.662 Remote Similarity NPD7150 Approved
0.6582 Remote Similarity NPD5329 Approved
0.6579 Remote Similarity NPD7509 Discontinued
0.6579 Remote Similarity NPD6930 Phase 2
0.6579 Remote Similarity NPD4695 Discontinued
0.6579 Remote Similarity NPD6931 Approved
0.65 Remote Similarity NPD3574 Clinical (unspecified phase)
0.65 Remote Similarity NPD4688 Approved
0.65 Remote Similarity NPD4519 Discontinued
0.65 Remote Similarity NPD5205 Approved
0.65 Remote Similarity NPD4689 Approved
0.65 Remote Similarity NPD5280 Approved
0.65 Remote Similarity NPD4694 Approved
0.65 Remote Similarity NPD5690 Phase 2
0.65 Remote Similarity NPD4623 Approved
0.65 Remote Similarity NPD4690 Approved
0.65 Remote Similarity NPD4138 Approved
0.65 Remote Similarity NPD4693 Phase 3
0.6456 Remote Similarity NPD3666 Approved
0.6456 Remote Similarity NPD4786 Approved
0.6456 Remote Similarity NPD3133 Approved
0.6456 Remote Similarity NPD3665 Phase 1
0.6447 Remote Similarity NPD6929 Approved
0.642 Remote Similarity NPD4751 Clinical (unspecified phase)
0.64 Remote Similarity NPD6932 Approved
0.6379 Remote Similarity NPD384 Approved
0.6379 Remote Similarity NPD385 Approved
0.6351 Remote Similarity NPD8264 Approved
0.6341 Remote Similarity NPD4723 Approved
0.6341 Remote Similarity NPD4722 Approved
0.6329 Remote Similarity NPD6695 Phase 3
0.6316 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6296 Remote Similarity NPD3618 Phase 1
0.6265 Remote Similarity NPD4753 Phase 2
0.625 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6234 Remote Similarity NPD6683 Phase 2
0.6184 Remote Similarity NPD6925 Approved
0.6184 Remote Similarity NPD5776 Phase 2
0.6173 Remote Similarity NPD6893 Approved
0.6154 Remote Similarity NPD7332 Phase 2
0.6154 Remote Similarity NPD7514 Phase 3
0.6143 Remote Similarity NPD7331 Phase 2
0.614 Remote Similarity NPD367 Approved
0.6118 Remote Similarity NPD5281 Approved
0.6118 Remote Similarity NPD5284 Approved
0.6111 Remote Similarity NPD791 Approved
0.6111 Remote Similarity NPD15 Approved
0.6104 Remote Similarity NPD7145 Approved
0.6098 Remote Similarity NPD5279 Phase 3
0.6076 Remote Similarity NPD6898 Phase 1
0.6071 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6071 Remote Similarity NPD5328 Approved
0.6053 Remote Similarity NPD1346 Approved
0.6049 Remote Similarity NPD3668 Phase 3
0.6047 Remote Similarity NPD4202 Approved
0.6047 Remote Similarity NPD5133 Approved
0.6024 Remote Similarity NPD7750 Discontinued
0.6024 Remote Similarity NPD7524 Approved
0.6 Remote Similarity NPD4219 Approved
0.6 Remote Similarity NPD4096 Approved
0.5972 Remote Similarity NPD3621 Clinical (unspecified phase)
0.5965 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5952 Remote Similarity NPD4518 Approved
0.593 Remote Similarity NPD7515 Phase 2
0.593 Remote Similarity NPD6079 Approved
0.5926 Remote Similarity NPD4788 Approved
0.5909 Remote Similarity NPD5210 Approved
0.5909 Remote Similarity NPD4629 Approved
0.5909 Remote Similarity NPD5695 Phase 3
0.5904 Remote Similarity NPD6098 Approved
0.589 Remote Similarity NPD4137 Phase 3
0.5882 Remote Similarity NPD1145 Discontinued
0.5875 Remote Similarity NPD6902 Approved
0.5862 Remote Similarity NPD6399 Phase 3
0.5833 Remote Similarity NPD3573 Approved
0.5821 Remote Similarity NPD287 Approved
0.5814 Remote Similarity NPD4001 Clinical (unspecified phase)
0.5811 Remote Similarity NPD4691 Approved
0.5811 Remote Similarity NPD4747 Approved
0.5795 Remote Similarity NPD7748 Approved
0.5783 Remote Similarity NPD1696 Phase 3
0.5778 Remote Similarity NPD6084 Phase 2
0.5778 Remote Similarity NPD6083 Phase 2
0.5778 Remote Similarity NPD4755 Approved
0.5775 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5765 Remote Similarity NPD5208 Approved
0.5753 Remote Similarity NPD5361 Clinical (unspecified phase)
0.5753 Remote Similarity NPD5360 Phase 3
0.5747 Remote Similarity NPD7087 Discontinued
0.5714 Remote Similarity NPD7146 Approved
0.5714 Remote Similarity NPD6684 Approved
0.5714 Remote Similarity NPD6409 Approved
0.5714 Remote Similarity NPD5696 Approved
0.5714 Remote Similarity NPD7521 Approved
0.5714 Remote Similarity NPD5330 Approved
0.5714 Remote Similarity NPD7334 Approved
0.5698 Remote Similarity NPD6904 Approved
0.5698 Remote Similarity NPD6080 Approved
0.5698 Remote Similarity NPD6673 Approved
0.5698 Remote Similarity NPD6051 Approved
0.5694 Remote Similarity NPD4224 Phase 2
0.5676 Remote Similarity NPD1082 Approved
0.5676 Remote Similarity NPD4267 Clinical (unspecified phase)
0.5667 Remote Similarity NPD5222 Approved
0.5667 Remote Similarity NPD4697 Phase 3
0.5667 Remote Similarity NPD5221 Approved
0.5667 Remote Similarity NPD7614 Phase 1
0.5667 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5652 Remote Similarity NPD4700 Approved
0.5652 Remote Similarity NPD5286 Approved
0.5652 Remote Similarity NPD5285 Approved
0.5652 Remote Similarity NPD4696 Approved
0.5645 Remote Similarity NPD8262 Approved
0.5636 Remote Similarity NPD319 Phase 1
0.5632 Remote Similarity NPD5207 Approved
0.5632 Remote Similarity NPD5692 Phase 3
0.5618 Remote Similarity NPD5707 Approved
0.5604 Remote Similarity NPD5173 Approved
0.5604 Remote Similarity NPD7902 Approved
0.56 Remote Similarity NPD4787 Phase 1

  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