Structure

Physi-Chem Properties

Molecular Weight:  166.06
Volume:  171.489
LogP:  2.168
LogD:  1.92
LogS:  -2.038
# Rotatable Bonds:  2
TPSA:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.679
Synthetic Accessibility Score:  1.694
Fsp3:  0.222
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.493
MDCK Permeability:  1.8707964045461267e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.003
Human Intestinal Absorption (HIA):  0.005
20% Bioavailability (F20%):  0.004
30% Bioavailability (F30%):  0.588

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.558
Plasma Protein Binding (PPB):  85.56684112548828%
Volume Distribution (VD):  0.79
Pgp-substrate:  15.024520874023438%

ADMET: Metabolism

CYP1A2-inhibitor:  0.961
CYP1A2-substrate:  0.945
CYP2C19-inhibitor:  0.755
CYP2C19-substrate:  0.269
CYP2C9-inhibitor:  0.316
CYP2C9-substrate:  0.921
CYP2D6-inhibitor:  0.493
CYP2D6-substrate:  0.885
CYP3A4-inhibitor:  0.212
CYP3A4-substrate:  0.302

ADMET: Excretion

Clearance (CL):  10.126
Half-life (T1/2):  0.821

ADMET: Toxicity

hERG Blockers:  0.036
Human Hepatotoxicity (H-HT):  0.047
Drug-inuced Liver Injury (DILI):  0.452
AMES Toxicity:  0.278
Rat Oral Acute Toxicity:  0.2
Maximum Recommended Daily Dose:  0.092
Skin Sensitization:  0.325
Carcinogencity:  0.302
Eye Corrosion:  0.685
Eye Irritation:  0.987
Respiratory Toxicity:  0.365

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

  Natural Product: NPC186098

Natural Product ID:  NPC186098
Common Name*:   Paeonol
IUPAC Name:   1-(2-hydroxy-4-methoxyphenyl)ethanone
Synonyms:   Paeonol
Standard InCHIKey:  UILPJVPSNHJFIK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
SMILES:  COc1ccc(c(c1)O)C(=O)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1079227
PubChem CID:   11092
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0001831] Carbonyl compounds
          • [CHEMONTID:0000118] Ketones
            • [CHEMONTID:0003670] Aryl ketones
              • [CHEMONTID:0004296] Phenylketones
                • [CHEMONTID:0004298] Alkyl-phenylketones

*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
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. root n.a. DOI[10.1007/s11418-007-0221-0]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Shanxi province, China DOI[10.1016/j.foodres.2020.109416]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Anhui province, China DOI[10.1016/j.foodres.2020.109416]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Gansu province, China DOI[10.1016/j.foodres.2020.109416]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Henan province, China DOI[10.1016/j.foodres.2020.109416]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Shandong province, China DOI[10.1016/j.foodres.2020.109416]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. DOI[10.2174/092986712800229032]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. DOI[10.5012/bkcs.2003.24.11.1699]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. n.a. n.a. PMID[11339628]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[12502328]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[12510838]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota Roots n.a. n.a. PMID[14510592]
NPO31390 Cynanchum paniculatum Species Apocynaceae Eukaryota roots n.a. n.a. PMID[14738392]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[15646793]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[17157006]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. bark n.a. PMID[17260795]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota Leaves n.a. n.a. PMID[17637068]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. PMID[18302336]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[19217780]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. PMID[19402674]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. Daejeon, Korea 2007-Jan PMID[19670875]
NPO30226 Paeonia albiflora Species Paeoniaceae Eukaryota roots n.a. n.a. PMID[19691309]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[19721258]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[19772486]
NPO15890 Cimicifuga foetida Species Ranunculaceae Eukaryota Roots n.a. n.a. PMID[20121210]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota bark n.a. n.a. PMID[20363129]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota stem bark n.a. n.a. PMID[20411974]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[20476749]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Roots n.a. n.a. PMID[20806783]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. PMID[20815207]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. seed n.a. PMID[20822014]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. bark n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[21319773]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[21657081]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[21782011]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota roots Whitessence Srl, Viterbo, Italy 2005-OCT PMID[21954959]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota n.a. root n.a. PMID[21954959]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22060189]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[22190295]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[22207282]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota roots n.a. n.a. PMID[22381047]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[22432912]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. root n.a. PMID[22547314]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. flower n.a. PMID[22723874]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[23371463]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. seed n.a. PMID[23497864]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota n.a. seed n.a. PMID[23497864]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. rhizome n.a. PMID[23713285]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[23806866]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota root bark Bozhou, Anhui Province, China 2010-AUG PMID[24377852]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. flower n.a. PMID[24504864]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Flowers Lasa, China n.a. PMID[24621197]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota Flowers LuoYang, HeNan, China n.a. PMID[24621197]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. Konya, Turkey 2007-APR PMID[24901948]
NPO28265 Morus alba Species Moraceae Eukaryota root bark University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic 2011-APR PMID[24901948]
NPO28265 Morus alba Species Moraceae Eukaryota leaves Chungbuk, Korea n.a. PMID[25935644]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[25981820]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota rhizomes n.a. n.a. PMID[26296476]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. PMID[26305406]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. root n.a. PMID[26724423]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. stem n.a. PMID[26724423]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[26838074]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. latex n.a. PMID[27294120]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[27313650]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. root n.a. PMID[27429639]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27444348]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[27748595]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. PMID[28294615]
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota Roots n.a. n.a. PMID[28558206]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota Rhizomes n.a. n.a. PMID[29116780]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Roots n.a. n.a. PMID[29741372]
NPO28265 Morus alba Species Moraceae Eukaryota Root barks n.a. n.a. PMID[3097265]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota Roots n.a. n.a. PMID[31464439]
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[32031796]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds DingXi, GanSu, China early autumn (from August to the beginning of September PMID[32545196]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds LanZhou, GanSu, China early autumn (from August to the beginning of September PMID[32545196]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds HeZe, ShanDong, China early autumn (from August to the beginning of September PMID[32545196]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Roots n.a. n.a. PMID[32951423]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota Seeds Xinjiang,China PMID[33063333]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 50 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 60 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 70 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 80 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 90 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China Maturation PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 10 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 20 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 30 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 40 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 50 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 60 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 70 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 10 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 80 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 20 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China 90 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 30 days after pollination PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Seeds Yangling, Shaanxi, China Maturation PMID[33131958]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota Fruits Yangling, Shaanxi, China 40 days after pollination PMID[33131958]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[3373224]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[3572418]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[7775984]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Bud n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28643 Primula auricula Species Primulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29741 Paeonia moutan Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31390 Cynanchum paniculatum Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11489 Primula viscosa Species Primulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO310 Flos mume Species Lycaenidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30226 Paeonia albiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. pericarp n.a. PMID[p25172756]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10366 Vincetoxicum stauntonii Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15890 Cimicifuga foetida Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23772 Tetradium glabrifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28643 Primula auricula Species Primulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12487 Juniperus horizontalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10098 Glycosmis pseudoracemosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO310 Flos mume Species Lycaenidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24694 Vincetoxicum pycnostelma Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11489 Primula viscosa Species Primulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4138.2 Betula platyphylla suk. var. japonica (sieb.) hara Varieties Betulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11489 Primula viscosa Species Primulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12468 Asarum heterotropoides Species Aristolochiaceae 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]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28643 Primula auricula Species Primulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29741 Paeonia moutan Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31390 Cynanchum paniculatum Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30226 Paeonia albiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4659 Asiasarum heterotropoides n.a. n.a. n.a. n.a. n.a. n.a. Database[TM-MC]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29078 Asiasarum sieboldii n.a. n.a. n.a. n.a. n.a. n.a. Database[TM-MC]
NPO24694 Vincetoxicum pycnostelma Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11421 Arnebia euchroma Species Boraginaceae 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]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10366 Vincetoxicum stauntonii Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9798 Paeonia lactiflora Species Paeoniaceae 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]
NPO4460 Vincetoxicum glaucescens Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11871 Illicium difengpi Species Schisandraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15890 Cimicifuga foetida Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2761 Cynanchum stauntoni Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23772 Tetradium glabrifolium Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11430 Inula grantioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28643 Primula auricula Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2330 Alchornea cordifolia Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29078 Asiasarum sieboldii n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12796 Periploca sepium Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12468 Asarum heterotropoides Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16801 Cota tinctoria Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5470 Cynoglossum amabile Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10366 Vincetoxicum stauntonii Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO389 Actaea heracleifolia Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8666 Acorus tatarinowii Species Acoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15890 Cimicifuga foetida Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12487 Juniperus horizontalis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22550 Paeonia suffruticosa Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1759 Alexandrium excavatum Species Gonyaulacaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14526 Plectranthus caninus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10098 Glycosmis pseudoracemosa Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13848 Amomum daniellii Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19048 Pinellia ternata Species Araceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25825 Saussurea lappa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15145 Rauvolfia salicifolia Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19649 Akebia quinata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2727 Actaea simplex Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4138 Betula platyphylla Species Betulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3965 Corynanthe pachyceras Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9798 Paeonia lactiflora Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14947 Lathyrus tingitanus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5398 Peucedanum oroselinum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6906 Atalantia wightii Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4659 Asiasarum heterotropoides n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO15373 Actaea dahurica Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7521 Hygrophorus eburneus Species Hygrophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15329 Rhizoplaca baranowii Species Lecanoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11170 Akebia trifoliata Species Lardizabalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18311 Carthamus tinctorius Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18873.2 Salmonella enterica subsp. enterica serovar bovismorbificans Subspecies Enterobacteriaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO1109 Corydalis persica Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3761 Plectosphaerella cucumerina Species Plectosphaerellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6336 Asarum sieboldii Species Aristolochiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15265 Paeonia rockii Species Paeoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13647 Calcarisporium thermophilum Species n.a. Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11489 Primula viscosa Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15233 Balanophora japonica Species Balanophoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]

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

  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
NPO15265 NPC186098 n.a. Fruits 0.4 ± 0.01 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.44 ± 0 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.46 ± 0.02 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.49 ± 0.02 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.48 ± 0.02 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.40 ± 0.02 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.47 ± 0.04 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.51 ± 0.04 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.45 ± 0.03 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Fruits 0.08 ± 0.01 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 1.902 ± 0.048 n.a. n.a. μg/g PMID[32545196]
NPO15265 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 1.425 ± 0.006 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 5.841 ± 0.057 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 4.034 ±0.004 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 4.201 ±0.049 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 1.449 ±0.056 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 3.914 ± 0.031 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 2.128 ±0.044 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 1.300 ±0.019 n.a. n.a. μg/g PMID[32545196]
NPO30287 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 2.094 ± 0.028 n.a. n.a. μg/g PMID[32545196]
NPO9798 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 2.586 ± 0.007 n.a. n.a. μg/g PMID[32545196]
NPO9798 NPC186098 Naturally dried; obtain oils by crushing seeds using screw press Seeds 2.904 + 0.021 n.a. n.a. μg/g PMID[32545196]
NPO15265 NPC186098 n.a. Seeds 0.17 ± 0.02 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 0.13 ± 0.01 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 4.88 ± 1.4 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 5.89 ± 0.82 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 0.59 ± 0.17 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 1.22 ± 0.18 n.a. n.a. mg/100g of DW PMID[33131958]
NPO15265 NPC186098 n.a. Seeds 1.95 ± 0.05 n.a. n.a. mg/100g of DW PMID[33131958]

☑ 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
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 6309.6 nM PMID[523125]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 17782.8 nM PMID[523125]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 1258.9 nM PMID[523125]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 4.6 nM PMID[523125]
NPT2719 Individual Protein Voltage-gated L-type calcium channel alpha-1C subunit Rattus norvegicus IC50 = 561000.0 nM PMID[523129]
NPT43 Individual Protein Tyrosinase Agaricus bisporus IC50 = 121400.0 nM PMID[523131]
NPT41 Individual Protein Aldose reductase Homo sapiens Inhibition = 2.0 % PMID[523135]
NPT68 Individual Protein Aldose reductase Rattus norvegicus IC50 > 50000.0 nM PMID[523124]
NPT35 Others n.a. IC50 > 500000.0 nM PMID[523124]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[523125]
NPT2 Others Unspecified Potency = 15848.9 nM PMID[523125]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 108.31 % PMID[523127]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 121.66 % PMID[523127]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 5951.8 nM PMID[523128]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 1.2 nM PMID[523128]
NPT35 Others n.a. IC50 = 5800000.0 nM PMID[523130]
NPT35 Others n.a. IC50 = 42800000.0 nM PMID[523130]
NPT35 Others n.a. IC50 = 200000.0 nM PMID[523130]
NPT35 Others n.a. IC50 = 16000000.0 nM PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 61.1 ng/L PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 66.2 ng/L PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 137.1 ng/L PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 155.5 ng/L PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 7.9 nmol/ml PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 8.9 nmol/ml PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 4.1 U/ml PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 4.6 U/ml PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 68.1 U/ml PMID[523130]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Activity = 62.5 U/ml PMID[523130]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -4.43 % PMID[523132]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 2.5 % PMID[523133]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.11 % PMID[523134]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[523136]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[523136]

☑ 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 NPC186098 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC80694
0.9754 High Similarity NPC305518
0.9754 High Similarity NPC128428
0.968 High Similarity NPC313618
0.968 High Similarity NPC308037
0.968 High Similarity NPC64359
0.9603 High Similarity NPC129132
0.9603 High Similarity NPC257756
0.9603 High Similarity NPC205468
0.9603 High Similarity NPC87231
0.9603 High Similarity NPC212631
0.9597 High Similarity NPC78662
0.9597 High Similarity NPC212379
0.9597 High Similarity NPC8005
0.9597 High Similarity NPC69235
0.9597 High Similarity NPC60558
0.9528 High Similarity NPC192304
0.9528 High Similarity NPC312318
0.9528 High Similarity NPC337373
0.9528 High Similarity NPC139813
0.9528 High Similarity NPC472365
0.9528 High Similarity NPC175098
0.9528 High Similarity NPC188646
0.9528 High Similarity NPC263670
0.9528 High Similarity NPC56031
0.9528 High Similarity NPC242294
0.9524 High Similarity NPC262359
0.952 High Similarity NPC185497
0.952 High Similarity NPC307732
0.952 High Similarity NPC42292
0.9453 High Similarity NPC286336
0.9453 High Similarity NPC164136
0.944 High Similarity NPC230818
0.9431 High Similarity NPC65041
0.9375 High Similarity NPC20560
0.9375 High Similarity NPC144051
0.9375 High Similarity NPC159623
0.9375 High Similarity NPC28753
0.9375 High Similarity NPC294593
0.9375 High Similarity NPC18877
0.9375 High Similarity NPC82225
0.9375 High Similarity NPC204960
0.937 High Similarity NPC475589
0.937 High Similarity NPC31872
0.937 High Similarity NPC473584
0.9365 High Similarity NPC247779
0.9365 High Similarity NPC84772
0.936 High Similarity NPC293453
0.9308 High Similarity NPC66349
0.9308 High Similarity NPC472364
0.9308 High Similarity NPC472367
0.9308 High Similarity NPC222633
0.9308 High Similarity NPC476333
0.9308 High Similarity NPC98115
0.9308 High Similarity NPC150399
0.9308 High Similarity NPC1486
0.9308 High Similarity NPC12165
0.9308 High Similarity NPC477242
0.9308 High Similarity NPC240593
0.9308 High Similarity NPC274109
0.9308 High Similarity NPC41461
0.9308 High Similarity NPC168105
0.9308 High Similarity NPC477244
0.9308 High Similarity NPC473391
0.9308 High Similarity NPC25287
0.9308 High Similarity NPC477243
0.9308 High Similarity NPC249606
0.9308 High Similarity NPC186838
0.9297 High Similarity NPC203817
0.9297 High Similarity NPC25937
0.9291 High Similarity NPC270369
0.9291 High Similarity NPC324482
0.9291 High Similarity NPC5515
0.9237 High Similarity NPC303644
0.9237 High Similarity NPC162680
0.9237 High Similarity NPC153979
0.9237 High Similarity NPC317119
0.9237 High Similarity NPC181124
0.9237 High Similarity NPC472419
0.9237 High Similarity NPC7013
0.9237 High Similarity NPC116632
0.9237 High Similarity NPC209560
0.9237 High Similarity NPC294409
0.9237 High Similarity NPC250266
0.9237 High Similarity NPC266597
0.9237 High Similarity NPC188879
0.9231 High Similarity NPC13575
0.9231 High Similarity NPC39426
0.9231 High Similarity NPC234560
0.9231 High Similarity NPC156092
0.9231 High Similarity NPC151113
0.9231 High Similarity NPC131039
0.9225 High Similarity NPC223457
0.9225 High Similarity NPC57601
0.9219 High Similarity NPC475009
0.9219 High Similarity NPC65060
0.9219 High Similarity NPC66384
0.9219 High Similarity NPC112192
0.9219 High Similarity NPC27490
0.9219 High Similarity NPC189106
0.9219 High Similarity NPC164236
0.9219 High Similarity NPC128348
0.9219 High Similarity NPC309717
0.9219 High Similarity NPC475008
0.9219 High Similarity NPC186097
0.92 High Similarity NPC95309
0.9194 High Similarity NPC255073
0.9174 High Similarity NPC161617
0.9167 High Similarity NPC21350
0.9167 High Similarity NPC279668
0.9167 High Similarity NPC278323
0.9167 High Similarity NPC188947
0.9167 High Similarity NPC99333
0.9167 High Similarity NPC55162
0.9167 High Similarity NPC309154
0.9167 High Similarity NPC12175
0.9167 High Similarity NPC124269
0.9167 High Similarity NPC472368
0.9167 High Similarity NPC280284
0.9167 High Similarity NPC90665
0.916 High Similarity NPC235428
0.916 High Similarity NPC187826
0.916 High Similarity NPC231772
0.916 High Similarity NPC234133
0.916 High Similarity NPC127447
0.916 High Similarity NPC213603
0.916 High Similarity NPC29353
0.916 High Similarity NPC473887
0.916 High Similarity NPC124784
0.916 High Similarity NPC194281
0.916 High Similarity NPC47815
0.916 High Similarity NPC87545
0.9154 High Similarity NPC103842
0.9154 High Similarity NPC172262
0.9154 High Similarity NPC125920
0.9154 High Similarity NPC236974
0.9154 High Similarity NPC144027
0.9147 High Similarity NPC10971
0.9141 High Similarity NPC250057
0.9134 High Similarity NPC211120
0.9098 High Similarity NPC137009
0.9098 High Similarity NPC477956
0.9098 High Similarity NPC472366
0.9098 High Similarity NPC470211
0.9098 High Similarity NPC49242
0.9098 High Similarity NPC295384
0.9091 High Similarity NPC212767
0.9091 High Similarity NPC476480
0.9091 High Similarity NPC290291
0.9091 High Similarity NPC275055
0.9091 High Similarity NPC84585
0.9091 High Similarity NPC228661
0.9084 High Similarity NPC239495
0.9084 High Similarity NPC60667
0.9084 High Similarity NPC9985
0.9084 High Similarity NPC84699
0.9077 High Similarity NPC50898
0.9077 High Similarity NPC78540
0.9077 High Similarity NPC213216
0.9077 High Similarity NPC108113
0.9077 High Similarity NPC93756
0.9077 High Similarity NPC27643
0.9077 High Similarity NPC274121
0.904 High Similarity NPC6888
0.903 High Similarity NPC219917
0.903 High Similarity NPC101366
0.903 High Similarity NPC80962
0.903 High Similarity NPC172250
0.903 High Similarity NPC281207
0.903 High Similarity NPC326109
0.903 High Similarity NPC269652
0.903 High Similarity NPC259166
0.903 High Similarity NPC11056
0.903 High Similarity NPC48624
0.903 High Similarity NPC213659
0.903 High Similarity NPC144118
0.903 High Similarity NPC215311
0.903 High Similarity NPC204985
0.9023 High Similarity NPC25427
0.9023 High Similarity NPC472460
0.9023 High Similarity NPC329225
0.9023 High Similarity NPC251681
0.9023 High Similarity NPC243528
0.9023 High Similarity NPC147686
0.9023 High Similarity NPC471620
0.9015 High Similarity NPC470397
0.9015 High Similarity NPC193792
0.9015 High Similarity NPC156910
0.9015 High Similarity NPC121243
0.9015 High Similarity NPC470398
0.9015 High Similarity NPC174999
0.9015 High Similarity NPC240147
0.9015 High Similarity NPC13408
0.9008 High Similarity NPC182496
0.9008 High Similarity NPC180905
0.8984 High Similarity NPC187907
0.8976 High Similarity NPC49852
0.8976 High Similarity NPC475496
0.8963 High Similarity NPC55832
0.8963 High Similarity NPC301178

  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 NPC186098 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
0.968 High Similarity NPD1240 Approved
0.9528 High Similarity NPD1607 Approved
0.9231 High Similarity NPD1510 Phase 2
0.9023 High Similarity NPD1549 Phase 2
0.8947 High Similarity NPD1552 Clinical (unspecified phase)
0.8947 High Similarity NPD1550 Clinical (unspecified phase)
0.8741 High Similarity NPD970 Clinical (unspecified phase)
0.8633 High Similarity NPD4378 Clinical (unspecified phase)
0.8593 High Similarity NPD2796 Approved
0.85 High Similarity NPD7410 Clinical (unspecified phase)
0.8478 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.8468 Intermediate Similarity NPD9493 Approved
0.8429 Intermediate Similarity NPD1511 Approved
0.8429 Intermediate Similarity NPD6799 Approved
0.837 Intermediate Similarity NPD6651 Approved
0.8333 Intermediate Similarity NPD4380 Phase 2
0.8333 Intermediate Similarity NPD9545 Approved
0.8321 Intermediate Similarity NPD1551 Phase 2
0.831 Intermediate Similarity NPD1512 Approved
0.8295 Intermediate Similarity NPD9717 Approved
0.8276 Intermediate Similarity NPD7411 Suspended
0.8219 Intermediate Similarity NPD1934 Approved
0.8176 Intermediate Similarity NPD3882 Suspended
0.8163 Intermediate Similarity NPD2801 Approved
0.8163 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8143 Intermediate Similarity NPD2654 Approved
0.8143 Intermediate Similarity NPD2800 Approved
0.8143 Intermediate Similarity NPD1243 Approved
0.8121 Intermediate Similarity NPD7075 Discontinued
0.8108 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8106 Intermediate Similarity NPD1203 Approved
0.8088 Intermediate Similarity NPD943 Approved
0.8085 Intermediate Similarity NPD3750 Approved
0.8082 Intermediate Similarity NPD6599 Discontinued
0.8077 Intermediate Similarity NPD422 Phase 1
0.8074 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8058 Intermediate Similarity NPD2935 Discontinued
0.8041 Intermediate Similarity NPD7819 Suspended
0.8041 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD2344 Approved
0.7986 Intermediate Similarity NPD2533 Approved
0.7986 Intermediate Similarity NPD2534 Approved
0.7986 Intermediate Similarity NPD2532 Approved
0.7973 Intermediate Similarity NPD6801 Discontinued
0.7972 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD230 Phase 1
0.7887 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7881 Intermediate Similarity NPD3749 Approved
0.7877 Intermediate Similarity NPD920 Approved
0.7862 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7823 Intermediate Similarity NPD74 Approved
0.7823 Intermediate Similarity NPD9266 Approved
0.7815 Intermediate Similarity NPD7768 Phase 2
0.7806 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7803 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7795 Intermediate Similarity NPD1241 Discontinued
0.7778 Intermediate Similarity NPD2309 Approved
0.7778 Intermediate Similarity NPD2798 Approved
0.7769 Intermediate Similarity NPD1548 Phase 1
0.7755 Intermediate Similarity NPD5403 Approved
0.7748 Intermediate Similarity NPD3817 Phase 2
0.7744 Intermediate Similarity NPD3972 Approved
0.7742 Intermediate Similarity NPD9267 Approved
0.7742 Intermediate Similarity NPD9264 Approved
0.7742 Intermediate Similarity NPD9263 Approved
0.7742 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD5401 Approved
0.773 Intermediate Similarity NPD3748 Approved
0.7721 Intermediate Similarity NPD9494 Approved
0.7692 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6166 Phase 2
0.7692 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7681 Intermediate Similarity NPD411 Approved
0.7677 Intermediate Similarity NPD6232 Discontinued
0.7664 Intermediate Similarity NPD6832 Phase 2
0.7647 Intermediate Similarity NPD1019 Discontinued
0.7643 Intermediate Similarity NPD447 Suspended
0.7643 Intermediate Similarity NPD7473 Discontinued
0.7613 Intermediate Similarity NPD6959 Discontinued
0.7606 Intermediate Similarity NPD2799 Discontinued
0.7595 Intermediate Similarity NPD3818 Discontinued
0.7562 Intermediate Similarity NPD5953 Discontinued
0.7552 Intermediate Similarity NPD6100 Approved
0.7552 Intermediate Similarity NPD6099 Approved
0.7547 Intermediate Similarity NPD7286 Phase 2
0.7547 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD7054 Approved
0.7537 Intermediate Similarity NPD1610 Phase 2
0.75 Intermediate Similarity NPD1729 Discontinued
0.75 Intermediate Similarity NPD7074 Phase 3
0.75 Intermediate Similarity NPD7472 Approved
0.7484 Intermediate Similarity NPD919 Approved
0.7481 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.748 Intermediate Similarity NPD940 Approved
0.748 Intermediate Similarity NPD846 Approved
0.7468 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7466 Intermediate Similarity NPD4628 Phase 3
0.7453 Intermediate Similarity NPD6797 Phase 2
0.7445 Intermediate Similarity NPD1164 Approved
0.7444 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD5494 Approved
0.7429 Intermediate Similarity NPD2313 Discontinued
0.7429 Intermediate Similarity NPD1296 Phase 2
0.7419 Intermediate Similarity NPD9261 Approved
0.7407 Intermediate Similarity NPD1201 Approved
0.7407 Intermediate Similarity NPD7251 Discontinued
0.7403 Intermediate Similarity NPD5402 Approved
0.74 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD1247 Approved
0.7372 Intermediate Similarity NPD1876 Approved
0.7362 Intermediate Similarity NPD7808 Phase 3
0.7362 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD9269 Phase 2
0.7353 Intermediate Similarity NPD1608 Approved
0.7347 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD9281 Approved
0.7319 Intermediate Similarity NPD1470 Approved
0.7319 Intermediate Similarity NPD2797 Approved
0.7315 Intermediate Similarity NPD7390 Discontinued
0.7313 Intermediate Similarity NPD9268 Approved
0.7305 Intermediate Similarity NPD3268 Approved
0.7303 Intermediate Similarity NPD3226 Approved
0.7301 Intermediate Similarity NPD6559 Discontinued
0.7296 Intermediate Similarity NPD3926 Phase 2
0.7286 Intermediate Similarity NPD4908 Phase 1
0.7273 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1933 Approved
0.7256 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD3225 Approved
0.7241 Intermediate Similarity NPD7033 Discontinued
0.7241 Intermediate Similarity NPD4308 Phase 3
0.7233 Intermediate Similarity NPD5710 Approved
0.7233 Intermediate Similarity NPD5711 Approved
0.7226 Intermediate Similarity NPD1465 Phase 2
0.7203 Intermediate Similarity NPD3140 Approved
0.7203 Intermediate Similarity NPD3142 Approved
0.7195 Intermediate Similarity NPD6104 Discontinued
0.7183 Intermediate Similarity NPD3764 Approved
0.7183 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD2296 Approved
0.7163 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2346 Discontinued
0.7132 Intermediate Similarity NPD17 Approved
0.7132 Intermediate Similarity NPD1778 Approved
0.7117 Intermediate Similarity NPD5844 Phase 1
0.7114 Intermediate Similarity NPD7003 Approved
0.7101 Intermediate Similarity NPD1481 Phase 2
0.7078 Intermediate Similarity NPD7458 Discontinued
0.7071 Intermediate Similarity NPD3266 Approved
0.7071 Intermediate Similarity NPD3267 Approved
0.707 Intermediate Similarity NPD4288 Approved
0.705 Intermediate Similarity NPD4749 Approved
0.705 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD5124 Phase 1
0.7034 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.703 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD1535 Discovery
0.7027 Intermediate Similarity NPD1471 Phase 3
0.7014 Intermediate Similarity NPD520 Approved
0.7007 Intermediate Similarity NPD4626 Approved
0.7 Intermediate Similarity NPD1283 Approved
0.6993 Remote Similarity NPD3027 Phase 3
0.6985 Remote Similarity NPD1894 Discontinued
0.6977 Remote Similarity NPD3134 Approved
0.6974 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6972 Remote Similarity NPD1530 Clinical (unspecified phase)
0.697 Remote Similarity NPD228 Approved
0.6966 Remote Similarity NPD1613 Approved
0.6966 Remote Similarity NPD4307 Phase 2
0.6966 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6959 Remote Similarity NPD5405 Approved
0.6959 Remote Similarity NPD5408 Approved
0.6959 Remote Similarity NPD5404 Approved
0.6959 Remote Similarity NPD5406 Approved
0.6954 Remote Similarity NPD2354 Approved
0.6954 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6936 Remote Similarity NPD4363 Phase 3
0.6936 Remote Similarity NPD4360 Phase 2
0.6934 Remote Similarity NPD1651 Approved
0.6933 Remote Similarity NPD2403 Approved
0.6933 Remote Similarity NPD1652 Phase 2
0.6928 Remote Similarity NPD4661 Approved
0.6928 Remote Similarity NPD4662 Approved
0.6923 Remote Similarity NPD290 Approved
0.6923 Remote Similarity NPD1358 Approved
0.6913 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6901 Remote Similarity NPD4287 Approved
0.6901 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6897 Remote Similarity NPD4361 Phase 2
0.6897 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6886 Remote Similarity NPD3658 Clinical (unspecified phase)
0.6879 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6875 Remote Similarity NPD4625 Phase 3
0.685 Remote Similarity NPD1242 Phase 1
0.6848 Remote Similarity NPD3751 Discontinued
0.6842 Remote Similarity NPD1609 Clinical (unspecified phase)

  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