Structure

Physi-Chem Properties

Molecular Weight:  442.38
Volume:  499.598
LogP:  6.864
LogD:  5.082
LogS:  -5.586
# Rotatable Bonds:  1
TPSA:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  5
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.424
Synthetic Accessibility Score:  4.702
Fsp3:  0.933
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.009
MDCK Permeability:  9.439871064387262e-06
Pgp-inhibitor:  0.007
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.007
20% Bioavailability (F20%):  0.921
30% Bioavailability (F30%):  0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.247
Plasma Protein Binding (PPB):  96.89745330810547%
Volume Distribution (VD):  1.198
Pgp-substrate:  2.221602439880371%

ADMET: Metabolism

CYP1A2-inhibitor:  0.039
CYP1A2-substrate:  0.175
CYP2C19-inhibitor:  0.061
CYP2C19-substrate:  0.913
CYP2C9-inhibitor:  0.224
CYP2C9-substrate:  0.13
CYP2D6-inhibitor:  0.037
CYP2D6-substrate:  0.211
CYP3A4-inhibitor:  0.772
CYP3A4-substrate:  0.451

ADMET: Excretion

Clearance (CL):  6.903
Half-life (T1/2):  0.059

ADMET: Toxicity

hERG Blockers:  0.019
Human Hepatotoxicity (H-HT):  0.502
Drug-inuced Liver Injury (DILI):  0.008
AMES Toxicity:  0.002
Rat Oral Acute Toxicity:  0.312
Maximum Recommended Daily Dose:  0.962
Skin Sensitization:  0.199
Carcinogencity:  0.07
Eye Corrosion:  0.056
Eye Irritation:  0.092
Respiratory Toxicity:  0.985

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

  Natural Product: NPC101475

Natural Product ID:  NPC101475
Common Name*:   Erythrodiol
IUPAC Name:   (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
Synonyms:   Erythrodiol
Standard InCHIKey:  PSZDOEIIIJFCFE-OSQDELBUSA-N
Standard InCHI:  InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
SMILES:  CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@@H]2C1)CO
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL400074
PubChem CID:   101761
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001553] Triterpenoids

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO15592 Swertia punctata Species Gentianaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(02)00231-5]
NPO2270 Euptelea polyandra Species Eupteleaceae Eukaryota n.a. bark n.a. DOI[10.1021/np50040a042]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. DOI[10.1246/bcsj.30.618]
NPO24176 Streptomyces fradiae Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[10757717]
NPO23281 Aplysinella rhax Species Aplysinellidae Eukaryota n.a. n.a. n.a. PMID[10757728]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11374974]
NPO24219 Erylus nobilis Species n.a. n.a. n.a. n.a. n.a. PMID[11421740]
NPO24219 Erylus nobilis Species n.a. n.a. n.a. n.a. n.a. PMID[11908993]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[11914965]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[12350165]
NPO15592 Swertia punctata Species Gentianaceae Eukaryota n.a. n.a. n.a. PMID[12377236]
NPO2717 Vatica cinerea Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. PMID[12608862]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[12802735]
NPO2353 Bituminaria bituminosa Species Fabaceae Eukaryota n.a. aerial part n.a. PMID[12943781]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[12951446]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota stems Thailand n.a. PMID[14510595]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. Okinawan, Japan n.a. PMID[14695804]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. bark n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. xylem n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. leaf n.a. PMID[14727919]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. root n.a. PMID[14727919]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. n.a. n.a. PMID[14738381]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. Argentine n.a. PMID[14738381]
NPO8481 Phyllospongia dendyi Species Thorectidae Eukaryota n.a. Palau n.a. PMID[15043436]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[15332859]
NPO3125 Scaphechinus mirabilis Species Scutellidae Eukaryota n.a. n.a. n.a. PMID[16180820]
NPO29530 Kaempferia marginata Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[16309313]
NPO10791 Uvaria grandiflora Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[16643056]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Leaves the campus of Panjab University, Chandigarh, India PMID[16989303]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[17407351]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota Leaves n.a. n.a. PMID[17637068]
NPO27743 Aaptos aaptos Species Suberitidae Eukaryota n.a. n.a. n.a. PMID[17716892]
NPO23281 Aplysinella rhax Species Aplysinellidae Eukaryota n.a. n.a. n.a. PMID[17827010]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[18384095]
NPO20637 Piper acutifolium Species Piperaceae Eukaryota n.a. leaf n.a. PMID[18712933]
NPO28864 Nauclea officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. PMID[19299148]
NPO29381 Trichilia rubescens Species Meliaceae Eukaryota leaves Kibale National Park, Uganda 2000-2001 PMID[19299148]
NPO25837 Euphorbia micractina Species Euphorbiaceae Eukaryota Roots Zhang County, Gansu Province, China 2002-Sep PMID[19702283]
NPO18521 Capparis flavicans Species Capparaceae Eukaryota aerial parts Khon Kaen Province, Thailand 2006-Aug PMID[19943620]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. PMID[20488581]
NPO1894 Amyris texana Species Rutaceae Eukaryota Leaves n.a. n.a. PMID[20695429]
NPO23499 Carpesium faberi Species Asteraceae Eukaryota whole plant Changshou County, Chongqing, China 2008-Aug PMID[21109433]
NPO30454 Rhododendron Genus Ericaceae Eukaryota n.a. n.a. n.a. PMID[21443171]
NPO18212 Rhododendron ferrugineum Species Ericaceae Eukaryota n.a. leaf n.a. PMID[21443171]
NPO25837 Euphorbia micractina Species Euphorbiaceae Eukaryota n.a. root n.a. PMID[21534583]
NPO12977 Solenopsis invicta Species Formicidae Eukaryota n.a. n.a. n.a. PMID[21905650]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[22014120]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[22014120]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[22014168]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[23540838]
NPO25837 Euphorbia micractina Species Euphorbiaceae Eukaryota Roots n.a. n.a. PMID[23691978]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota Roots n.a. n.a. PMID[24054487]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. PMID[24295708]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota roots n.a. n.a. PMID[24412339]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota Essential oil n.a. n.a. PMID[24641242]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[24697288]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. leaf n.a. PMID[25102361]
NPO27743 Aaptos aaptos Species Suberitidae Eukaryota n.a. South China Sea n.a. PMID[25211032]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. fruit n.a. PMID[25306330]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[25987373]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. n.a. PMID[26473275]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[27116034]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. PMID[27466882]
NPO2270 Euptelea polyandra Species Eupteleaceae Eukaryota n.a. n.a. n.a. PMID[2832544]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. PMID[29667821]
NPO40939 Syzygium corticosum Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[30057155]
NPO4055 Aspergillus unguis Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[31117521]
NPO29530 Kaempferia marginata Species Zingiberaceae Eukaryota Rhizomes n.a. n.a. PMID[31873014]
NPO14826 Streptomyces mobaraensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[32998509]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. PMID[7807132]
NPO9420 Aspergillus arenarius Species Aspergillaceae Eukaryota sclerotia n.a. n.a. PMID[9599285]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Essential Oil n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO28608 Olea europaea Species Oleaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO28608 Olea europaea Species Oleaceae Eukaryota Oil n.a. n.a. Database[FooDB]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota Pericarp n.a. n.a. Database[FooDB]
NPO21625 Bidens tripartita Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22455 Corydalis sewerzowi Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17392 Ipomoea hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28864 Nauclea officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29004 Ruta pinnata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28949 Croton cumingii Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8100 Erysimum cheiranthoides Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota Fruits n.a. Database[Phenol-Explorer]
NPO29530 Kaempferia marginata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16834 Baccharis sarothroides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22455 Corydalis sewerzowi Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29344 Parabenzoin trilobum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4055 Aspergillus unguis Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2270 Euptelea polyandra Species Eupteleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5637 Globularia davisiana Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28805 Thymus piperella Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12450 Cneorum pulverulentum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28949 Croton cumingii Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8100 Erysimum cheiranthoides Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10791 Uvaria grandiflora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21625 Bidens tripartita Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28864 Nauclea officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29004 Ruta pinnata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO829 Vaccaria hispanica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14869 Ormosia panamensis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17392 Ipomoea hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17392 Ipomoea hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8100 Erysimum cheiranthoides Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28864 Nauclea officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24090 Aplysilla rosea Species Darwinellidae Eukaryota n.a. Austrila n.a. Database[Title]
NPO829 Vaccaria hispanica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24408 Ariocarpus fissuratus Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23499 Carpesium faberi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13710 Lyophyllum shimeji Species Lyophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14869 Ormosia panamensis Species Limoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26183 Scabiosa pyrenaica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1245 Eunicella cavolinii Species Gorgoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12429 Acicarpha tribuloides Species Calyceraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25482 Phyllogeiton zeyheri n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO24732 Cereus weberi Species Sagartiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24290 Claviceps microcephala Species Clavicipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23961 Scytonema ocellatum Species Scytonemataceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO22595 Trapa bicornis Species Lythraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3391 Jungermannia obovata Species Jungermanniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28824 Forsteronia refracta Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8499 Osmerus mordax Species Osmeridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29127 Cystophora scalaris Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3788 Bunias orientalis Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15625 Umbilicaria spodochroa Species Umbilicariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4244 Doodia picta Species Blechnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15592 Swertia punctata Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23459 Onoseris alata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15138 Rheum webbianum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23545 Vellozia streptophylla Species Velloziaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15272 Mascarenhasia arborescens Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29004 Ruta pinnata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24445 Arbacia pustulosa Species Arbaciidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20637 Piper acutifolium Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29242 Salvia dorrii Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4935 Dinemasporium strigosum Species Chaetosphaeriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23780 Psoroma crassum Species Pannariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23610 Aconitum tianschanicum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28918 Ophiolepis superba Species Ophiolepididae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17720 Andropogon laniger Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24090 Aplysilla rosea Species Darwinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14826 Streptomyces mobaraensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO18307 Peltigera venosa Species Peltigeraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25981 Crinipellis scabella Species Marasmiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2270 Euptelea polyandra Species Eupteleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18521 Capparis flavicans Species Capparaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13859 Senecio flavus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29142 Kaunia saltensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12450 Cneorum pulverulentum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21963 Hypericum japonicum Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4267 Ceratocystis clavigera Species Ceratocystidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27743 Aaptos aaptos Species Suberitidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22143 Genista sessilifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1894 Amyris texana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19152 Empetrum nigrum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29510 Aulacocephalus temmincki Species Serranidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14034 Salvia coulteri Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24132 Euphausia superba Species Euphausiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12680 Perityle vaseyi Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21827 Albatrellus caeruleoporus Species Albatrellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29203 Gymnocarpium robertianum Species Cystopteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9441 Neolamarckia cadamba Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29047 Disynaphia halimifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29068 Papilio phorcas Species Papilionidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23696 Solanum diflorum Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23413 Crematogaster africana Species Formicidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13598 Pedicularis plicata Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11599 Elaeagnus commutata Species Elaeagnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1210 Polyporus cinnabarinus Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23364 Lambertella corni Species Rutstroemiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5728 Gerbera piloselloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15755 Thymbra spicata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12416 Quercus mongolica Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15393 Eucalyptus flocktoniae Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29314 Mangifera indica Species Anacardiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4702 Trichosanthes rosthornii Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29276 Juglans nigra Species Juglandaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15510 Kummerowia striata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17604 Lasioderma serricorne Species Anobiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5637 Globularia davisiana Species Plantaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29381 Trichilia rubescens Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17392 Ipomoea hederacea Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29225 Oncoba echinata Species Salicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1604 Micranthes stellaris Species Saxifragaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29189 Castanopsis sclerophylla Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23043 Cryptolestes pusillus Species Laemophloeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12977 Solenopsis invicta Species Formicidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23834 Chlamydomonas allensworthii Species Chlamydomonadaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28971 Bersama yangambiensis Species Melianthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15858 Phoebe formosana Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24219 Erylus nobilis Species n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO28864 Nauclea officinalis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17737 Lepidorhinus squamosus n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO15360 Stephania hispidula Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24005 Mytilus galloprovincialis Species Mytilidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15015 Meconopsis napaulensis Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23211 Xyris indica Species Xyridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28805 Thymus piperella Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15538 Eucalyptus citriodora Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29450 Streptomyces parvisporogenes Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO4055 Aspergillus unguis Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3744 Polycephalomyces nipponicus Species Ophiocordycipitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12555 Aspergillus quadrilineatus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28949 Croton cumingii Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5269 Coleus garckeanus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26017 Dalbergia stipulacea Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13976 Sonchus gummifer Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14555 Porella swartziana Species Porellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21625 Bidens tripartita Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5078 Turraeanthus mannii Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18712 Malus sieboldii Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13127 Vallaris heynei Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28898 Grewia mollis Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2717 Vatica cinerea Species Dipterocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24249 Codonopsis cordifolioidea Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18212 Rhododendron ferrugineum Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7484 Salacia chinensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28937 Heterotheca grandiflora Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14218 Spodoptera littoralis Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22324 Erium villosum Species Pseudococcidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16834 Baccharis sarothroides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21694 Canna x generalis Species Cannaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13818 Narcissus concolor Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23739 Staehelina fruticosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO829 Vaccaria hispanica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16428 Millettia conraui Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22455 Corydalis sewerzowi Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29400 Conocephalum japonicum Species Conocephalaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9157 Rubrivivax gelatinosus Species n.a. Bacteria n.a. n.a. n.a. Database[UNPD]
NPO26828 Barbarea verna Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29363 Aconitum nevadense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24364 Petrosia corticata Species Petrosiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28845 Eragrostis viscosa Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5782 Aniba rosaeodora Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3340 Fridericia chica Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15961 Sida cordifolia Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19535 Senecio zoellneri Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23114 Cacalia robusta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8593 Zygosaccharomyces rouxii Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29446 Stevia polycephala Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9780 Merremia umbellata Species Convolvulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23281 Aplysinella rhax Species Aplysinellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23289 Heracleum sphondylium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26192 Cordylanthus kingii Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11881 Adenopeltis colliguaya Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16516 Centaurea seridis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19129 Oxytropis pseudoglandulosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11194 Bombus hortorum Species Apidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25837 Euphorbia micractina Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24176 Streptomyces fradiae Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO29154 Heliotropium floridum Species Heliotropiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13375 Palafoxia rosea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2201 Orthocaulis attenuatus Species Anastrophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23792 Gomphostemma parviflorum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29488 Sophora angustifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8100 Erysimum cheiranthoides Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4010 Flemingia philippinensis Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16758 Satureja cuneifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24048 Cladonia pityrea Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5552 Solanum sisymbriifolium Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28784 Alseodaphne corneri Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29292 Teucrium depressum Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO884 Gochnatia hypoleuca Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27269 Annona impressivenia Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23318 Aconitum palmatum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9420 Aspergillus arenarius Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO539 Picea vulgaris Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3113 Xyris semifuscata Species Xyridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16175 Trichia floriformis Species Trichiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO738 Dahlstedtia pentaphylla Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2353 Bituminaria bituminosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18976 Centaurea arbutifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29415 Hovenia acerba Species Rhamnaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25532 Blitum virgatum Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28608 Olea europaea Species Oleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29344 Parabenzoin trilobum n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO12652 Xylosalsola richteri Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29530 Kaempferia marginata Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8481 Phyllospongia dendyi Species Thorectidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3125 Scaphechinus mirabilis Species Scutellidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13548 Chrozophora obliqua Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16043 Centaurea musimomum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13230 Pedicularis condensata Species Orobanchaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14062 Oophaga speciosa Species Dendrobatidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13278 Strychnos spinosa Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16847 Consolida ajacis Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10791 Uvaria grandiflora Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16678 Flindersia brayleyana Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16655 Rabdosia flexicaulis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23884 Hippobroma longiflora Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23920 Amanita pseudoporphyria Species Amanitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20998 Machaerium kuhlmannii Species Dolichopodidae 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

☑ 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
NPT1886 Cell Line J774 Mus musculus IC50 = 50300.0 nM PMID[458901]
NPT80 Cell Line Raji Homo sapiens Activity > 80.0 % PMID[458902]
NPT80 Cell Line Raji Homo sapiens Activity = 50.0 % PMID[458902]
NPT80 Cell Line Raji Homo sapiens Activity = 10.0 % PMID[458902]
NPT80 Cell Line Raji Homo sapiens Activity = 100.0 % PMID[458902]
NPT91 Cell Line KB Homo sapiens IC50 = 7.0 ug.mL-1 PMID[458904]
NPT319 Cell Line B16 Mus musculus ED50 > 50.0 uM PMID[458906]
NPT319 Cell Line B16 Mus musculus IC50 = 33400.0 nM PMID[458906]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 > 20000.0 nM PMID[458907]
NPT1270 Individual Protein Aldo-keto reductase family 1 member B10 Homo sapiens IC50 = 30000.0 nM PMID[458909]
NPT41 Individual Protein Aldose reductase Homo sapiens IC50 = 84000.0 nM PMID[458909]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Activity = 70.0 % PMID[458912]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens Inhibition = 85.0 % PMID[458912]
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 9600.0 nM PMID[458912]
NPT71 Cell Line HEK293 Homo sapiens IC50 = 613000.0 nM PMID[458913]
NPT139 Cell Line HT-29 Homo sapiens IC50 > 10000.0 nM PMID[458915]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 10000.0 nM PMID[458915]
NPT377 Cell Line OVCAR-3 Homo sapiens IC50 > 10000.0 nM PMID[458915]
NPT400 Cell Line MDA-MB-435 Homo sapiens IC50 > 10000.0 nM PMID[458915]
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens IC50 > 40000.0 nM PMID[458916]
NPT570 Individual Protein Arachidonate 5-lipoxygenase Homo sapiens Activity = 60.7 % PMID[458916]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Activity = 100.0 % PMID[458916]
NPT324 Individual Protein Cyclooxygenase-1 Ovis aries Activity = 100.0 % PMID[458916]
NPT31 Individual Protein Cyclooxygenase-2 Homo sapiens Activity = 100.0 % PMID[458916]
NPT461 Cell Line PANC-1 Homo sapiens PC50 = 0.2 uM PMID[458917]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 = 12000.0 nM PMID[458901]
NPT2 Others Unspecified Ratio IC50 = 4.2 n.a. PMID[458901]
NPT2 Others Unspecified Activity = 0.0 % PMID[458902]
NPT2 Others Unspecified Activity = 100.0 % PMID[458902]
NPT2 Others Unspecified Activity = 71.7 % PMID[458902]
NPT2 Others Unspecified Activity = 19.3 % PMID[458902]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 12.7 ug.mL-1 PMID[458903]
NPT2645 Organism Giardia intestinalis Giardia intestinalis IC50 = 29.9 ug.mL-1 PMID[458903]
NPT27 Others Unspecified CC50 = 45200.0 nM PMID[458905]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 IC50 = 45200.0 nM PMID[458905]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 Inhibition = 33.0 % PMID[458905]
NPT2 Others Unspecified Ratio CC50/IC50 > 1.0 n.a. PMID[458905]
NPT2 Others Unspecified Ratio IC50 = 3.0 n.a. PMID[458909]
NPT776 Organism Spodoptera littoralis Spodoptera littoralis FR50 = 0.88 n.a. PMID[458910]
NPT176 Organism Artemia salina Artemia salina LC50 = 50.0 ppm PMID[458910]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 > 50000.0 nM PMID[458911]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 13510.0 nM PMID[458911]
NPT115 Organism Mycobacterium tuberculosis H37Ra Mycobacterium tuberculosis H37Ra MIC>90 > 903.0 uM PMID[458913]
NPT115 Organism Mycobacterium tuberculosis H37Ra Mycobacterium tuberculosis H37Ra IC50 = 157000.0 nM PMID[458913]
NPT721 Individual Protein Nuclear factor NF-kappa-B p65 subunit Homo sapiens IC50 > 10000.0 nM PMID[458915]

☑ 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 NPC101475 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 NPC34177
1.0 High Similarity NPC157996
1.0 High Similarity NPC40394
0.9861 High Similarity NPC22955
0.9861 High Similarity NPC196753
0.9861 High Similarity NPC470396
0.9861 High Similarity NPC158662
0.9861 High Similarity NPC253807
0.9861 High Similarity NPC230295
0.9861 High Similarity NPC98386
0.9861 High Similarity NPC99168
0.9861 High Similarity NPC300499
0.9861 High Similarity NPC474989
0.9859 High Similarity NPC30590
0.9859 High Similarity NPC122418
0.9859 High Similarity NPC120098
0.9859 High Similarity NPC290598
0.9859 High Similarity NPC265328
0.9859 High Similarity NPC27765
0.9726 High Similarity NPC53744
0.9726 High Similarity NPC291379
0.9718 High Similarity NPC34700
0.9718 High Similarity NPC138374
0.9595 High Similarity NPC295131
0.9583 High Similarity NPC106364
0.9577 High Similarity NPC100334
0.9467 High Similarity NPC242350
0.9452 High Similarity NPC472805
0.9452 High Similarity NPC90979
0.9342 High Similarity NPC47763
0.9342 High Similarity NPC304285
0.9324 High Similarity NPC72507
0.9221 High Similarity NPC253402
0.9221 High Similarity NPC159168
0.9211 High Similarity NPC116202
0.9167 High Similarity NPC182717
0.9167 High Similarity NPC211009
0.9103 High Similarity NPC238992
0.9041 High Similarity NPC91858
0.9041 High Similarity NPC243342
0.9041 High Similarity NPC477138
0.9028 High Similarity NPC167706
0.9028 High Similarity NPC301226
0.8987 High Similarity NPC133954
0.8987 High Similarity NPC191965
0.8974 High Similarity NPC237795
0.8974 High Similarity NPC82538
0.8933 High Similarity NPC470711
0.8933 High Similarity NPC471798
0.8933 High Similarity NPC470758
0.8919 High Similarity NPC66566
0.8919 High Similarity NPC477923
0.8919 High Similarity NPC144075
0.8919 High Similarity NPC291503
0.8904 High Similarity NPC471799
0.8875 High Similarity NPC235341
0.8875 High Similarity NPC213412
0.8875 High Similarity NPC84121
0.8875 High Similarity NPC95594
0.8875 High Similarity NPC137306
0.8875 High Similarity NPC237344
0.8875 High Similarity NPC74363
0.8875 High Similarity NPC477579
0.8875 High Similarity NPC475862
0.8846 High Similarity NPC248886
0.8816 High Similarity NPC167037
0.8816 High Similarity NPC285761
0.8816 High Similarity NPC6978
0.8816 High Similarity NPC138621
0.8816 High Similarity NPC244385
0.88 High Similarity NPC237460
0.88 High Similarity NPC189883
0.88 High Similarity NPC106432
0.88 High Similarity NPC470749
0.8784 High Similarity NPC471797
0.8767 High Similarity NPC110799
0.8767 High Similarity NPC242001
0.8765 High Similarity NPC142415
0.8765 High Similarity NPC102683
0.8765 High Similarity NPC242468
0.8765 High Similarity NPC307426
0.8765 High Similarity NPC293564
0.8765 High Similarity NPC68160
0.8765 High Similarity NPC88716
0.8765 High Similarity NPC171203
0.8765 High Similarity NPC18064
0.8765 High Similarity NPC73064
0.8765 High Similarity NPC98442
0.8765 High Similarity NPC51700
0.8765 High Similarity NPC130577
0.8701 High Similarity NPC472463
0.8701 High Similarity NPC273410
0.8701 High Similarity NPC80530
0.8701 High Similarity NPC1319
0.8684 High Similarity NPC477924
0.8684 High Similarity NPC91594
0.8684 High Similarity NPC214570
0.8684 High Similarity NPC130136
0.8667 High Similarity NPC141071
0.8667 High Similarity NPC240235
0.8667 High Similarity NPC104387
0.8667 High Similarity NPC178383
0.8667 High Similarity NPC231256
0.8667 High Similarity NPC212879
0.8667 High Similarity NPC257347
0.8667 High Similarity NPC471723
0.8659 High Similarity NPC181225
0.8659 High Similarity NPC17733
0.8659 High Similarity NPC474512
0.8659 High Similarity NPC52169
0.8659 High Similarity NPC473242
0.8659 High Similarity NPC470629
0.8659 High Similarity NPC246708
0.8659 High Similarity NPC290690
0.8659 High Similarity NPC182797
0.8659 High Similarity NPC40552
0.8642 High Similarity NPC72638
0.863 High Similarity NPC92801
0.863 High Similarity NPC145498
0.8625 High Similarity NPC180834
0.8625 High Similarity NPC209802
0.8611 High Similarity NPC94192
0.8611 High Similarity NPC208999
0.859 High Similarity NPC102253
0.859 High Similarity NPC13554
0.859 High Similarity NPC322313
0.859 High Similarity NPC236112
0.859 High Similarity NPC236237
0.8571 High Similarity NPC85346
0.8571 High Similarity NPC312328
0.8571 High Similarity NPC302041
0.8571 High Similarity NPC11908
0.8571 High Similarity NPC275910
0.8571 High Similarity NPC65897
0.8554 High Similarity NPC143232
0.8554 High Similarity NPC121798
0.8554 High Similarity NPC263393
0.8554 High Similarity NPC187785
0.8554 High Similarity NPC474972
0.8554 High Similarity NPC274330
0.8554 High Similarity NPC470588
0.8554 High Similarity NPC130520
0.8554 High Similarity NPC64872
0.8554 High Similarity NPC290972
0.8554 High Similarity NPC234346
0.8554 High Similarity NPC293048
0.8554 High Similarity NPC161751
0.8554 High Similarity NPC127689
0.8554 High Similarity NPC198664
0.8554 High Similarity NPC95246
0.8554 High Similarity NPC259875
0.8554 High Similarity NPC25906
0.8554 High Similarity NPC61543
0.8554 High Similarity NPC270768
0.8554 High Similarity NPC225585
0.8554 High Similarity NPC59263
0.8554 High Similarity NPC69627
0.8553 High Similarity NPC278091
0.8553 High Similarity NPC134330
0.8553 High Similarity NPC78067
0.8553 High Similarity NPC202642
0.8553 High Similarity NPC240604
0.8553 High Similarity NPC265588
0.8553 High Similarity NPC129165
0.8553 High Similarity NPC73875
0.8553 High Similarity NPC93662
0.8553 High Similarity NPC86305
0.8553 High Similarity NPC477925
0.8553 High Similarity NPC46160
0.8553 High Similarity NPC107059
0.8553 High Similarity NPC14112
0.8553 High Similarity NPC300324
0.8553 High Similarity NPC321381
0.8553 High Similarity NPC321016
0.8553 High Similarity NPC274079
0.8533 High Similarity NPC25511
0.8533 High Similarity NPC476366
0.8533 High Similarity NPC201048
0.8533 High Similarity NPC62657
0.8533 High Similarity NPC192638
0.8519 High Similarity NPC477578
0.8514 High Similarity NPC164022
0.8493 Intermediate Similarity NPC210323
0.8481 Intermediate Similarity NPC290495
0.8481 Intermediate Similarity NPC3915
0.8481 Intermediate Similarity NPC476646
0.8481 Intermediate Similarity NPC195334
0.8481 Intermediate Similarity NPC474531
0.8472 Intermediate Similarity NPC197805
0.8462 Intermediate Similarity NPC30986
0.8462 Intermediate Similarity NPC209430
0.8452 Intermediate Similarity NPC477872
0.8452 Intermediate Similarity NPC130278
0.8452 Intermediate Similarity NPC210037
0.8452 Intermediate Similarity NPC471432
0.8452 Intermediate Similarity NPC7260
0.8452 Intermediate Similarity NPC126369
0.8452 Intermediate Similarity NPC111110
0.8452 Intermediate Similarity NPC273621
0.8452 Intermediate Similarity NPC86372

  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 NPC101475 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
0.9726 High Similarity NPD7645 Phase 2
0.859 High Similarity NPD7525 Registered
0.8421 Intermediate Similarity NPD6942 Approved
0.8421 Intermediate Similarity NPD7339 Approved
0.8353 Intermediate Similarity NPD7515 Phase 2
0.8312 Intermediate Similarity NPD3701 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD7748 Approved
0.7765 Intermediate Similarity NPD3618 Phase 1
0.7738 Intermediate Similarity NPD4786 Approved
0.7711 Intermediate Similarity NPD3667 Approved
0.7701 Intermediate Similarity NPD5328 Approved
0.7692 Intermediate Similarity NPD7902 Approved
0.7647 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7595 Intermediate Similarity NPD6924 Approved
0.7595 Intermediate Similarity NPD6926 Approved
0.7564 Intermediate Similarity NPD4243 Approved
0.7528 Intermediate Similarity NPD6079 Approved
0.75 Intermediate Similarity NPD8264 Approved
0.7407 Intermediate Similarity NPD6933 Approved
0.7375 Intermediate Similarity NPD4785 Approved
0.7375 Intermediate Similarity NPD4784 Approved
0.7363 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD7900 Approved
0.7342 Intermediate Similarity NPD7152 Approved
0.7342 Intermediate Similarity NPD7150 Approved
0.7342 Intermediate Similarity NPD7151 Approved
0.7326 Intermediate Similarity NPD3665 Phase 1
0.7326 Intermediate Similarity NPD3666 Approved
0.7326 Intermediate Similarity NPD3133 Approved
0.7308 Intermediate Similarity NPD6922 Approved
0.7308 Intermediate Similarity NPD6923 Approved
0.7273 Intermediate Similarity NPD4751 Clinical (unspecified phase)
0.7262 Intermediate Similarity NPD7509 Discontinued
0.7262 Intermediate Similarity NPD4748 Discontinued
0.7253 Intermediate Similarity NPD4202 Approved
0.7215 Intermediate Similarity NPD7143 Approved
0.7215 Intermediate Similarity NPD7144 Approved
0.7143 Intermediate Similarity NPD6929 Approved
0.7073 Intermediate Similarity NPD5275 Approved
0.7073 Intermediate Similarity NPD4190 Phase 3
0.7059 Intermediate Similarity NPD6931 Approved
0.7059 Intermediate Similarity NPD6930 Phase 2
0.7053 Intermediate Similarity NPD7638 Approved
0.7021 Intermediate Similarity NPD4697 Phase 3
0.7021 Intermediate Similarity NPD5221 Approved
0.7021 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD5222 Approved
0.6979 Remote Similarity NPD7639 Approved
0.6979 Remote Similarity NPD7640 Approved
0.6957 Remote Similarity NPD8034 Phase 2
0.6957 Remote Similarity NPD8035 Phase 2
0.6947 Remote Similarity NPD5173 Approved
0.6947 Remote Similarity NPD4755 Approved
0.6941 Remote Similarity NPD4195 Approved
0.6932 Remote Similarity NPD3668 Phase 3
0.6905 Remote Similarity NPD6932 Approved
0.6905 Remote Similarity NPD6925 Approved
0.6905 Remote Similarity NPD5776 Phase 2
0.6882 Remote Similarity NPD6399 Phase 3
0.6875 Remote Similarity NPD5290 Discontinued
0.6875 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6842 Remote Similarity NPD368 Approved
0.6824 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6824 Remote Similarity NPD7145 Approved
0.6818 Remote Similarity NPD6695 Phase 3
0.6813 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5286 Approved
0.6804 Remote Similarity NPD4696 Approved
0.6804 Remote Similarity NPD5285 Approved
0.6804 Remote Similarity NPD4700 Approved
0.6778 Remote Similarity NPD5279 Phase 3
0.6744 Remote Similarity NPD6683 Phase 2
0.6742 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6739 Remote Similarity NPD4753 Phase 2
0.6739 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5223 Approved
0.6705 Remote Similarity NPD4223 Phase 3
0.6705 Remote Similarity NPD4221 Approved
0.6667 Remote Similarity NPD5329 Approved
0.6667 Remote Similarity NPD6893 Approved
0.6667 Remote Similarity NPD7514 Phase 3
0.6667 Remote Similarity NPD5225 Approved
0.6667 Remote Similarity NPD4633 Approved
0.6667 Remote Similarity NPD4695 Discontinued
0.6667 Remote Similarity NPD7332 Phase 2
0.6667 Remote Similarity NPD5226 Approved
0.6667 Remote Similarity NPD5224 Approved
0.6667 Remote Similarity NPD5211 Phase 2
0.6634 Remote Similarity NPD6402 Approved
0.6634 Remote Similarity NPD7128 Approved
0.6634 Remote Similarity NPD5739 Approved
0.6634 Remote Similarity NPD6675 Approved
0.6629 Remote Similarity NPD4788 Approved
0.66 Remote Similarity NPD4754 Approved
0.66 Remote Similarity NPD5174 Approved
0.66 Remote Similarity NPD5175 Approved
0.6593 Remote Similarity NPD7334 Approved
0.6593 Remote Similarity NPD6409 Approved
0.6593 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6593 Remote Similarity NPD7521 Approved
0.6593 Remote Similarity NPD5330 Approved
0.6593 Remote Similarity NPD7146 Approved
0.6593 Remote Similarity NPD6684 Approved
0.6591 Remote Similarity NPD6902 Approved
0.6591 Remote Similarity NPD6898 Phase 1
0.6585 Remote Similarity NPD4787 Phase 1
0.6556 Remote Similarity NPD4197 Approved
0.6535 Remote Similarity NPD5141 Approved
0.6522 Remote Similarity NPD3573 Approved
0.6522 Remote Similarity NPD7524 Approved
0.6522 Remote Similarity NPD7750 Discontinued
0.6506 Remote Similarity NPD4808 Clinical (unspecified phase)
0.6506 Remote Similarity NPD4809 Clinical (unspecified phase)
0.6505 Remote Similarity NPD6899 Approved
0.6505 Remote Similarity NPD6881 Approved
0.6505 Remote Similarity NPD7320 Approved
0.6486 Remote Similarity NPD342 Phase 1
0.6471 Remote Similarity NPD4767 Approved
0.6471 Remote Similarity NPD4768 Approved
0.6463 Remote Similarity NPD3700 Clinical (unspecified phase)
0.6463 Remote Similarity NPD3699 Clinical (unspecified phase)
0.6452 Remote Similarity NPD6903 Approved
0.6442 Remote Similarity NPD6372 Approved
0.6442 Remote Similarity NPD6373 Approved
0.6437 Remote Similarity NPD3617 Approved
0.6429 Remote Similarity NPD6083 Phase 2
0.6429 Remote Similarity NPD6084 Phase 2
0.6421 Remote Similarity NPD6411 Approved
0.6413 Remote Similarity NPD4690 Approved
0.6413 Remote Similarity NPD4693 Phase 3
0.6413 Remote Similarity NPD4689 Approved
0.6413 Remote Similarity NPD4519 Discontinued
0.6413 Remote Similarity NPD5205 Approved
0.6413 Remote Similarity NPD4688 Approved
0.6413 Remote Similarity NPD4138 Approved
0.6413 Remote Similarity NPD4623 Approved
0.6408 Remote Similarity NPD5697 Approved
0.6408 Remote Similarity NPD5701 Approved
0.6395 Remote Similarity NPD6117 Approved
0.6392 Remote Similarity NPD5210 Approved
0.6392 Remote Similarity NPD4629 Approved
0.6383 Remote Similarity NPD6051 Approved
0.6381 Remote Similarity NPD7102 Approved
0.6381 Remote Similarity NPD6883 Approved
0.6381 Remote Similarity NPD7290 Approved
0.6364 Remote Similarity NPD4225 Approved
0.6353 Remote Similarity NPD6113 Clinical (unspecified phase)
0.6346 Remote Similarity NPD6011 Approved
0.6346 Remote Similarity NPD4730 Approved
0.6346 Remote Similarity NPD4729 Approved
0.6346 Remote Similarity NPD5168 Approved
0.6346 Remote Similarity NPD5128 Approved
0.6337 Remote Similarity NPD7632 Discontinued
0.6327 Remote Similarity NPD7614 Phase 1
0.6322 Remote Similarity NPD6116 Phase 1
0.6321 Remote Similarity NPD6649 Approved
0.6321 Remote Similarity NPD6617 Approved
0.6321 Remote Similarity NPD8130 Phase 1
0.6321 Remote Similarity NPD6869 Approved
0.6321 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6321 Remote Similarity NPD6650 Approved
0.6321 Remote Similarity NPD6847 Approved
0.6292 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6014 Approved
0.6286 Remote Similarity NPD6012 Approved
0.6286 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6286 Remote Similarity NPD6013 Approved
0.6283 Remote Similarity NPD8328 Phase 3
0.6279 Remote Similarity NPD3703 Phase 2
0.6277 Remote Similarity NPD6672 Approved
0.6277 Remote Similarity NPD5737 Approved
0.6277 Remote Similarity NPD4722 Approved
0.6277 Remote Similarity NPD4723 Approved
0.6262 Remote Similarity NPD6882 Approved
0.6262 Remote Similarity NPD8297 Approved
0.625 Remote Similarity NPD6118 Approved
0.625 Remote Similarity NPD6115 Approved
0.625 Remote Similarity NPD6412 Phase 2
0.625 Remote Similarity NPD6697 Approved
0.625 Remote Similarity NPD7087 Discontinued
0.625 Remote Similarity NPD6114 Approved
0.6238 Remote Similarity NPD4159 Approved
0.6237 Remote Similarity NPD4694 Approved
0.6237 Remote Similarity NPD5690 Phase 2
0.6237 Remote Similarity NPD5280 Approved
0.6226 Remote Similarity NPD5249 Phase 3
0.6226 Remote Similarity NPD5251 Approved
0.6226 Remote Similarity NPD5135 Approved
0.6226 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6226 Remote Similarity NPD4634 Approved
0.6226 Remote Similarity NPD5247 Approved
0.6226 Remote Similarity NPD5248 Approved
0.6226 Remote Similarity NPD5169 Approved
0.6226 Remote Similarity NPD5250 Approved
0.6211 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6101 Approved
0.619 Remote Similarity NPD4244 Approved
0.619 Remote Similarity NPD4245 Approved
0.6182 Remote Similarity NPD7115 Discovery
0.6182 Remote Similarity NPD8295 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