Structure

Physi-Chem Properties

Molecular Weight:  282.15
Volume:  275.085
LogP:  3.276
LogD:  2.785
LogS:  -4.774
# Rotatable Bonds:  0
TPSA:  53.99
# H-Bond Aceptor:  5
# H-Bond Donor:  0
# Rings:  5
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.504
Synthetic Accessibility Score:  5.668
Fsp3:  0.933
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.638
MDCK Permeability:  6.001018118695356e-05
Pgp-inhibitor:  0.76
Pgp-substrate:  0.001
Human Intestinal Absorption (HIA):  0.002
20% Bioavailability (F20%):  0.004
30% Bioavailability (F30%):  0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.465
Plasma Protein Binding (PPB):  71.63699340820312%
Volume Distribution (VD):  1.342
Pgp-substrate:  20.10067367553711%

ADMET: Metabolism

CYP1A2-inhibitor:  0.361
CYP1A2-substrate:  0.972
CYP2C19-inhibitor:  0.049
CYP2C19-substrate:  0.888
CYP2C9-inhibitor:  0.032
CYP2C9-substrate:  0.059
CYP2D6-inhibitor:  0.014
CYP2D6-substrate:  0.793
CYP3A4-inhibitor:  0.205
CYP3A4-substrate:  0.397

ADMET: Excretion

Clearance (CL):  10.559
Half-life (T1/2):  0.317

ADMET: Toxicity

hERG Blockers:  0.775
Human Hepatotoxicity (H-HT):  0.966
Drug-inuced Liver Injury (DILI):  0.915
AMES Toxicity:  0.896
Rat Oral Acute Toxicity:  0.775
Maximum Recommended Daily Dose:  0.039
Skin Sensitization:  0.66
Carcinogencity:  0.877
Eye Corrosion:  0.615
Eye Irritation:  0.593
Respiratory Toxicity:  0.975

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

  Natural Product: NPC30443

Natural Product ID:  NPC30443
Common Name*:   BLUAFEHZUWYNDE-NNWCWBAJSA-N
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  BLUAFEHZUWYNDE-NNWCWBAJSA-N
Standard InCHI:  InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
SMILES:  C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]3[C@]42[C@H]1CC[C@](C)(O3)OO4
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL269671
PubChem CID:   68827
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001283] Terpene lactones

*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
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. leaf n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. stem n.a. DOI[10.1007/s11418-006-0112-9]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. flower n.a. DOI[10.1007/s11418-006-0112-9]
NPO41731 0dulisporium sylviform rearrangement strain [n.a.] Strain Xylariaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11427-008-0037-5]
NPO41734 Penicillium expansum FS8486 [n.a.] Strain Aspergillaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S1872-2075(07)60044-2]
NPO2669 Bowdichia virgilioides Species Fabaceae Eukaryota n.a. xylem n.a. PMID[16286304]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota leaves n.a. n.a. PMID[20666364]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[21612217]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. whole plant n.a. PMID[21612217]
NPO24632 Salvia hydrangea Species Lamiaceae Eukaryota n.a. aerial part n.a. PMID[21967089]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[27447736]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. PMID[27997206]
NPO5401 Monanchora unguiculata Species Crambeidae Eukaryota n.a. n.a. n.a. PMID[28368118]
NPO40386 Trichospira verticillata Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[28463001]
NPO40300 Poupartia borbonica Species Anacardiaceae Eukaryota Leaves n.a. n.a. PMID[28557449]
NPO40176 Koeberlinia spinosa Species Koeberliniaceae Eukaryota n.a. n.a. n.a. PMID[29048892]
NPO2669 Bowdichia virgilioides Species Fabaceae Eukaryota Seeds n.a. n.a. PMID[29182338]
NPO40282 Petradoria pumila Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[29738243]
NPO8257 Carpha glomerata Species Cyperaceae Eukaryota n.a. n.a. n.a. PMID[30219526]
NPO40851 Garcinia dauphinensis Species Clusiaceae Eukaryota Roots n.a. n.a. PMID[30354100]
NPO24632 Salvia hydrangea Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[30565934]
NPO40306 Psiadia arguta Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[30943031]
NPO27735 Aniba citrifolia Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[31577436]
NPO40850 Galtonia regalis Species n.a. n.a. n.a. n.a. n.a. PMID[32227943]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[32233482]
NPO40107 Dobinea delavayi Species Anacardiaceae Eukaryota n.a. n.a. n.a. PMID[32233487]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota n.a. n.a. n.a. PMID[32468815]
NPO41695 Escherichia coli PLH-5 [n.a.] Strain Enterobacteriaceae Bacteria n.a. n.a. n.a. PMID[34824227]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. PMID[6387056]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24632 Salvia hydrangea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3099 Euphorbia esula Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8257 Carpha glomerata Species Cyperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14263 Cipadessa baccifera Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10506 Artemisia apiacea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24632 Salvia hydrangea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2669 Bowdichia virgilioides Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5401 Monanchora unguiculata Species Crambeidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27735 Aniba citrifolia Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26589 Artemisia annua L. Strain Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15190 Chloranthus fortunei Species Chloranthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3099 Euphorbia esula Species Euphorbiaceae 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
NPT71 Cell Line HEK293 Homo sapiens IC50 > 120.0 nM PMID[484420]
NPT839 Cell Line L6 Rattus norvegicus IC50 = 450500.0 nM PMID[484421]
NPT189 Cell Line Vero Chlorocebus aethiops IC50 > 16860.0 nM PMID[484425]
NPT839 Cell Line L6 Rattus norvegicus IC50 = 450000.0 nM PMID[484429]
NPT612 Individual Protein Canalicular multispecific organic anion transporter 1 Homo sapiens IC50 > 133000.0 nM PMID[484432]
NPT1249 Individual Protein Canalicular multispecific organic anion transporter 2 Homo sapiens IC50 > 133000.0 nM PMID[484432]
NPT1028 Individual Protein Multidrug resistance-associated protein 4 Homo sapiens IC50 > 133000.0 nM PMID[484432]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 0.14 nM PMID[484436]
NPT83 Cell Line MCF7 Homo sapiens Efficacy = 14.0 % PMID[484436]
NPT737 Cell Line HUVEC Homo sapiens IC50 = 1100.0 nM PMID[484436]
NPT737 Cell Line HUVEC Homo sapiens Efficacy = 22.0 % PMID[484436]
NPT1166 Individual Protein Angiotensin-converting enzyme Homo sapiens Inhibition = 17.05 % PMID[484438]
NPT1535 Cell Line U-87 MG Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT519 Cell Line SH-SY5Y Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT81 Cell Line A549 Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT1083 Cell Line A-375 Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT404 Cell Line CCRF-CEM Homo sapiens EC50 = 36900.0 nM PMID[484442]
NPT2251 Cell Line ADR5000 cell line EC50 = 26900.0 nM PMID[484442]
NPT859 Cell Line HFF Homo sapiens TD50 >= 320.0 uM PMID[484458]
NPT1083 Cell Line A-375 Homo sapiens IC50 > 50000.0 nM PMID[484460]
NPT81 Cell Line A549 Homo sapiens IC50 > 50000.0 nM PMID[484460]
NPT519 Cell Line SH-SY5Y Homo sapiens IC50 > 50000.0 nM PMID[484460]
NPT393 Cell Line HCT-116 Homo sapiens IC50 > 50000.0 nM PMID[484460]
NPT681 Cell Line PC-12 Rattus norvegicus IC50 > 50000.0 nM PMID[484460]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 50000.0 nM PMID[484468]
NPT81 Cell Line A549 Homo sapiens IC50 > 50000.0 nM PMID[484468]
NPT65 Cell Line HepG2 Homo sapiens IC50 > 50000.0 nM PMID[484468]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 100000.0 nM PMID[484468]
NPT111 Cell Line K562 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT762 Cell Line A-431 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT407 Cell Line COLO 205 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT81 Cell Line A549 Homo sapiens IC50 = 39030.0 nM PMID[484471]
NPT2027 Cell Line SK-N-DZ Homo sapiens Activity = 40.0 % PMID[484472]
NPT2380 Cell Line SK-N-AS Homo sapiens Activity = 22.0 % PMID[484472]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Drug metabolism = 10.0 % PMID[484472]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Drug metabolism = 15.0 % PMID[484472]
NPT139 Cell Line HT-29 Homo sapiens ED50 = 1.25 ug ml-1 PMID[484472]
NPT168 Cell Line P388 Mus musculus ED50 = 1.25 ug ml-1 PMID[484472]
NPT83 Cell Line MCF7 Homo sapiens ED50 = 1.25 ug ml-1 PMID[484472]
NPT91 Cell Line KB Homo sapiens ED50 = 1.25 ug ml-1 PMID[484472]
NPT306 Cell Line PC-3 Homo sapiens Activity = 33.48 % PMID[484474]
NPT306 Cell Line PC-3 Homo sapiens Activity = 44.42 % PMID[484474]
NPT306 Cell Line PC-3 Homo sapiens Activity = 22.1 % PMID[484474]
NPT306 Cell Line PC-3 Homo sapiens Activity = 35.55 % PMID[484474]
NPT306 Cell Line PC-3 Homo sapiens Activity = 48.38 % PMID[484474]
NPT306 Cell Line PC-3 Homo sapiens Activity = 16.07 % PMID[484474]
NPT839 Cell Line L6 Rattus norvegicus IC50 = 450500.0 nM PMID[484480]
NPT839 Cell Line L6 Rattus norvegicus CC50 > 350000.0 nM PMID[484484]
NPT839 Cell Line L6 Rattus norvegicus IC50 = 450500.0 nM PMID[484506]
NPT189 Cell Line Vero Chlorocebus aethiops CC50 = 130000.0 nM PMID[484508]
NPT659 Cell Line SMMC-7721 Homo sapiens IC50 = 630.0 nM PMID[484509]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 29.0 nM PMID[484413]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 12.0 nM PMID[484413]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[484414]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 13.0 nM PMID[484414]
NPT1666 Organism Plasmodium falciparum D6 Plasmodium falciparum D6 IC50 = 9.0 nM PMID[484414]
NPT474 Organism Plasmodium berghei Plasmodium berghei IC50 = 12000.0 nM PMID[484414]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 9.3 nM PMID[484415]
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 = 0.001117 ug.mL-1 PMID[484417]
NPT27 Others Unspecified CC50 > 100.0 ug.mL-1 PMID[484417]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 140.0 nM PMID[484418]
NPT1666 Organism Plasmodium falciparum D6 Plasmodium falciparum D6 IC50 = 71.0 nM PMID[484418]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.2 nM PMID[484419]
NPT757 Organism Plasmodium falciparum 3D7 Plasmodium falciparum 3D7 IC50 = 7.75 nM PMID[484420]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9.0 nM PMID[484420]
NPT27 Others Unspecified Ratio IC50 > 10000.0 n.a. PMID[484420]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 6.4 nM PMID[484421]
NPT2 Others Unspecified Ratio IC50 = 70390.0 n.a. PMID[484421]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 6.0 nM PMID[484422]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 19.8 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 14.4 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 13.0 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 18.0 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 16.0 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 17.6 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 10.5 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 13.4 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. GI = 18.5 % PMID[484423]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 7.0 nM PMID[484424]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 25.0 nM PMID[484425]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 14.0 nM PMID[484425]
NPT2 Others Unspecified Ratio IC50 > 674.4 n.a. PMID[484425]
NPT2 Others Unspecified Ratio IC50 > 1204.0 n.a. PMID[484425]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 6.0 nM PMID[484426]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 13.0 nM PMID[484426]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 5.0 nM PMID[484426]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 2.0 nM PMID[484426]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 8.0 nM PMID[484426]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.0 nM PMID[484427]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 45.0 nM PMID[484428]
NPT2 Others Unspecified Ratio IC50 > 222.22 n.a. PMID[484428]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 23.0 nM PMID[484428]
NPT2 Others Unspecified Ratio IC50 = 434.78 n.a. PMID[484428]
NPT2 Others Unspecified Ratio IC50 = 0.511 n.a. PMID[484428]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 6.4 nM PMID[484429]
NPT2 Others Unspecified Ratio IC50 = 70312.0 n.a. PMID[484429]
NPT1173 Organism Candida albicans SC5314 Candida albicans SC5314 FICI = 0.186 n.a. PMID[484430]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 15.0 nM PMID[484431]
NPT713 Individual Protein Bile salt export pump Homo sapiens IC50 > 133000.0 nM PMID[484432]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.0 nM PMID[484433]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum TIME = 0.0 hr PMID[484433]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum log(ratio) > 4.8 n.a. PMID[484433]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum T99.9% < 24.0 hr PMID[484433]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 23.0 nM PMID[484434]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 GI = 80.0 % PMID[484435]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 GI = 100.0 % PMID[484435]
NPT3901 Tissue Chorioallantoic membrane Gallus gallus Activity = 6.3 % PMID[484436]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9.0 nM PMID[484437]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 5.9 nM PMID[484437]
NPT2 Others Unspecified Ratio IC50 = 4987.0 n.a. PMID[484437]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.0 nM PMID[484439]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[484440]
NPT21742 CELL-LINE L02 Homo sapiens IC50 > 50000.0 nM PMID[484441]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 74.0 nM PMID[484443]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 32.1 nM PMID[484444]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 25.0 nM PMID[484445]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9.0 nM PMID[484446]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[484447]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 94.0 nM PMID[484448]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 8.5 nM PMID[484449]
NPT2262 Organism Human herpesvirus 5 strain AD169 Human herpesvirus 5 strain AD169 EC50 > 10000.0 nM PMID[484450]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.1 nM PMID[484451]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 5.2 nM PMID[484451]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2.2 nM PMID[484451]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 12.1 nM PMID[484452]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 16.3 nM PMID[484453]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 10.0 nM PMID[484454]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.0 nM PMID[484454]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 19.0 nM PMID[484455]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 10.0 nM PMID[484456]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 10.4 nM PMID[484457]
NPT486 Organism Toxoplasma gondii Toxoplasma gondii IC50 = 2000.0 nM PMID[484458]
NPT27 Others Unspecified TI = 160.0 n.a. PMID[484458]
NPT486 Organism Toxoplasma gondii Toxoplasma gondii IC90 = 19000.0 nM PMID[484458]
NPT2 Others Unspecified IC50 = 430.0 nM PMID[484459]
NPT21742 CELL-LINE L02 Homo sapiens IC50 > 50000.0 nM PMID[484460]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.013 ug.mL-1 PMID[484461]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.014 ug.mL-1 PMID[484461]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major IC50 = 171900.0 nM PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major IC50 = 158489.32 nM PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Inhibition = 44.0 % PMID[484462]
NPT21852 SINGLE PROTEIN Dihydroorotate dehydrogenase Homo sapiens Inhibition = 0.0 % PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.13 degrees C PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.35 degrees C PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.4 degrees C PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.14 degrees C PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.22 degrees C PMID[484462]
NPT21851 SINGLE PROTEIN Dihydroorotate dehydrogenase (fumarate) Leishmania major Delta Tm = -0.52 degrees C PMID[484462]
NPT841 Organism Leishmania major Leishmania major IC50 = 750.0 nM PMID[484462]
NPT841 Organism Leishmania major Leishmania major IC50 = 300.0 nM PMID[484462]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 30800.0 nM PMID[484462]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 20400.0 nM PMID[484462]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 13400.0 nM PMID[484462]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 12.0 nM PMID[484463]
NPT2262 Organism Human herpesvirus 5 strain AD169 Human herpesvirus 5 strain AD169 EC50 > 10000.0 nM PMID[484464]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 15.0 nM PMID[484465]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 13.0 nM PMID[484465]
NPT2 Others Unspecified Ratio IC50 = 1.0 n.a. PMID[484465]
NPT2 Others Unspecified Ratio IC50 = 0.87 n.a. PMID[484465]
NPT2 Others Unspecified Ratio IC50 > 200.0 n.a. PMID[484465]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Ratio IC50 = 1.7 n.a. PMID[484465]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = 0.09655 n.a. PMID[484466]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -3.9 % PMID[484467]
NPT21742 CELL-LINE L02 Homo sapiens IC50 > 100000.0 nM PMID[484468]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 10.0 nM PMID[484469]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 17.1 nM PMID[484470]
NPT2 Others Unspecified Ratio IC50 > 49.2 n.a. PMID[484470]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 16.2 nM PMID[484470]
NPT2 Others Unspecified Ratio IC50 > 52.0 n.a. PMID[484470]
NPT2 Others Unspecified GI = 60.0 % PMID[484472]
NPT2 Others Unspecified GI = 68.0 % PMID[484472]
NPT2 Others Unspecified IC50 = 45000.0 nM PMID[484472]
NPT2 Others Unspecified Activity = 70.0 % PMID[484472]
NPT2 Others Unspecified Activity = 23.0 % PMID[484472]
NPT25804 CELL-LINE BE(2)-C Homo sapiens Activity = 42.0 % PMID[484472]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 32.0 nM PMID[484473]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 21.0 nM PMID[484473]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 80.0 nM PMID[484475]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 25.0 % PMID[484476]
NPT474 Organism Plasmodium berghei Plasmodium berghei IC50 = 8.9 nM PMID[484476]
NPT474 Organism Plasmodium berghei Plasmodium berghei IC90 = 14.5 nM PMID[484476]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 80.0 nM PMID[484477]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 20.0 nM PMID[484478]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 54.0 nM PMID[484479]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.4 nM PMID[484480]
NPT2 Others Unspecified Ratio IC50 = 70390.0 n.a. PMID[484480]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 100000.0 nM PMID[484481]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 > 40000.0 nM PMID[484481]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 8.5 nM PMID[484482]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.0 nM PMID[484483]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2.5 nM PMID[484483]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[484484]
NPT2 Others Unspecified Ratio IC50 > 50000.0 n.a. PMID[484484]
NPT27 Others Unspecified TI = 100000000.0 n.a. PMID[484485]
NPT20950 CELL-LINE Erythrocyte n.a. MHC = 1.0 10'-4M PMID[484485]
NPT20950 CELL-LINE Erythrocyte n.a. Activity = 1.5 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 38.5 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 43.1 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 52.3 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 63.4 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 82.2 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 99.0 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 100.0 % PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 10.0 nM PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum MIC = 0.001 nM PMID[484485]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Activity = 5.58 % PMID[484485]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.41 % PMID[484486]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -4.514 % PMID[484487]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.16 % PMID[484488]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.08 % PMID[484489]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 30.0 nM PMID[484490]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 250.0 nM PMID[484490]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.5 nM PMID[484491]
NPT475 Organism Plasmodium yoelii Plasmodium yoelii Inhibition = 54.4 % PMID[484492]
NPT475 Organism Plasmodium yoelii Plasmodium yoelii Ratio = 1.43 n.a. PMID[484492]
NPT475 Organism Plasmodium yoelii Plasmodium yoelii Ratio = 1.33 n.a. PMID[484492]
NPT475 Organism Plasmodium yoelii Plasmodium yoelii Ratio = 1.18 n.a. PMID[484492]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.5 nM PMID[484493]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 55.0 nM PMID[484494]
NPT2 Others Unspecified Ratio IC50 > 4545.0 n.a. PMID[484494]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 13.0 nM PMID[484496]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 25.0 nM PMID[484497]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 21.0 nM PMID[484497]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[484498]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[484498]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 33.0 nM PMID[484499]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.0 nM PMID[484500]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 0.8 nM PMID[484501]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[484502]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 10.0 nM PMID[484502]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 > 40000.0 nM PMID[484503]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 > 100000.0 nM PMID[484505]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 3.4 nM PMID[484506]
NPT2 Others Unspecified Ratio IC50 = 132500.0 n.a. PMID[484506]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 94.9 % PMID[484507]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 96.64 % PMID[484507]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 18.0 nM PMID[484508]
NPT2 Others Unspecified Ratio CC50/IC50 = 7222.0 n.a. PMID[484508]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum TIME = 216.0 hr PMID[484508]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum TIME = 528.0 hr PMID[484508]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum TIME = 300.0 hr PMID[484508]
NPT21742 CELL-LINE L02 Homo sapiens IC50 = 430.0 nM PMID[484509]

☑ 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 NPC30443 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 NPC285480
1.0 High Similarity NPC45256
1.0 High Similarity NPC260977
0.9351 High Similarity NPC60568
0.8765 High Similarity NPC30102
0.8765 High Similarity NPC128816
0.8765 High Similarity NPC67158
0.8427 Intermediate Similarity NPC148872
0.8421 Intermediate Similarity NPC29005
0.8421 Intermediate Similarity NPC51956
0.8421 Intermediate Similarity NPC5209
0.8101 Intermediate Similarity NPC200167
0.8101 Intermediate Similarity NPC31046
0.8101 Intermediate Similarity NPC209666
0.8101 Intermediate Similarity NPC53868
0.764 Intermediate Similarity NPC221993
0.7553 Intermediate Similarity NPC266417
0.7529 Intermediate Similarity NPC125366
0.7442 Intermediate Similarity NPC329490
0.7442 Intermediate Similarity NPC328639
0.7317 Intermediate Similarity NPC123122
0.7273 Intermediate Similarity NPC476721
0.7263 Intermediate Similarity NPC475785
0.7263 Intermediate Similarity NPC475765
0.7229 Intermediate Similarity NPC55508
0.7222 Intermediate Similarity NPC476717
0.7204 Intermediate Similarity NPC475878
0.7191 Intermediate Similarity NPC51135
0.7191 Intermediate Similarity NPC82492
0.7191 Intermediate Similarity NPC25802
0.7191 Intermediate Similarity NPC101138
0.7191 Intermediate Similarity NPC79308
0.7188 Intermediate Similarity NPC472273
0.7129 Intermediate Similarity NPC203974
0.7126 Intermediate Similarity NPC471216
0.7126 Intermediate Similarity NPC471217
0.7126 Intermediate Similarity NPC134227
0.7111 Intermediate Similarity NPC476715
0.7045 Intermediate Similarity NPC71541
0.7033 Intermediate Similarity NPC471410
0.7033 Intermediate Similarity NPC471411
0.7033 Intermediate Similarity NPC474008
0.7033 Intermediate Similarity NPC470657
0.7024 Intermediate Similarity NPC96759
0.7011 Intermediate Similarity NPC474754
0.7 Intermediate Similarity NPC65133
0.699 Remote Similarity NPC228190
0.699 Remote Similarity NPC236753
0.6979 Remote Similarity NPC215570
0.6977 Remote Similarity NPC143250
0.6977 Remote Similarity NPC70996
0.6961 Remote Similarity NPC126753
0.6957 Remote Similarity NPC31349
0.6923 Remote Similarity NPC470622
0.6923 Remote Similarity NPC477205
0.6907 Remote Similarity NPC193785
0.6905 Remote Similarity NPC109510
0.6905 Remote Similarity NPC476718
0.69 Remote Similarity NPC471254
0.69 Remote Similarity NPC80640
0.6897 Remote Similarity NPC177343
0.6893 Remote Similarity NPC469826
0.6893 Remote Similarity NPC207693
0.6857 Remote Similarity NPC469824
0.6854 Remote Similarity NPC476494
0.6848 Remote Similarity NPC244174
0.6842 Remote Similarity NPC474631
0.6837 Remote Similarity NPC74466
0.6837 Remote Similarity NPC471241
0.6832 Remote Similarity NPC34562
0.6832 Remote Similarity NPC107385
0.6832 Remote Similarity NPC471253
0.6827 Remote Similarity NPC22709
0.6792 Remote Similarity NPC157571
0.6792 Remote Similarity NPC477489
0.6786 Remote Similarity NPC478227
0.6782 Remote Similarity NPC474003
0.6778 Remote Similarity NPC248415
0.6774 Remote Similarity NPC470920
0.6774 Remote Similarity NPC239938
0.6771 Remote Similarity NPC474379
0.6765 Remote Similarity NPC470167
0.6765 Remote Similarity NPC267637
0.6765 Remote Similarity NPC469827
0.6762 Remote Similarity NPC471431
0.6762 Remote Similarity NPC475501
0.6742 Remote Similarity NPC475456
0.6742 Remote Similarity NPC1882
0.6739 Remote Similarity NPC478111
0.6737 Remote Similarity NPC18536
0.6737 Remote Similarity NPC50443
0.6733 Remote Similarity NPC213528
0.6733 Remote Similarity NPC244969
0.6733 Remote Similarity NPC470172
0.6706 Remote Similarity NPC474755
0.6703 Remote Similarity NPC15091
0.6702 Remote Similarity NPC471221
0.6702 Remote Similarity NPC236459
0.6702 Remote Similarity NPC476379
0.6701 Remote Similarity NPC476722
0.6701 Remote Similarity NPC477495
0.67 Remote Similarity NPC80417
0.67 Remote Similarity NPC20028
0.6699 Remote Similarity NPC158051
0.6699 Remote Similarity NPC158367
0.6699 Remote Similarity NPC119628
0.6699 Remote Similarity NPC184805
0.6699 Remote Similarity NPC273189
0.6699 Remote Similarity NPC41681
0.6667 Remote Similarity NPC475743
0.6667 Remote Similarity NPC216137
0.6667 Remote Similarity NPC473406
0.6667 Remote Similarity NPC474020
0.6667 Remote Similarity NPC470632
0.6667 Remote Similarity NPC471046
0.6667 Remote Similarity NPC79193
0.6667 Remote Similarity NPC248216
0.6667 Remote Similarity NPC87393
0.6667 Remote Similarity NPC469825
0.6636 Remote Similarity NPC470543
0.6635 Remote Similarity NPC40716
0.6635 Remote Similarity NPC475234
0.6635 Remote Similarity NPC475630
0.6635 Remote Similarity NPC138219
0.6635 Remote Similarity NPC293512
0.6635 Remote Similarity NPC471430
0.6634 Remote Similarity NPC478181
0.6634 Remote Similarity NPC477172
0.6633 Remote Similarity NPC57964
0.6633 Remote Similarity NPC94582
0.6632 Remote Similarity NPC200580
0.663 Remote Similarity NPC9060
0.663 Remote Similarity NPC181871
0.663 Remote Similarity NPC473299
0.663 Remote Similarity NPC18953
0.6628 Remote Similarity NPC166250
0.6604 Remote Similarity NPC66513
0.6602 Remote Similarity NPC100078
0.6602 Remote Similarity NPC88469
0.66 Remote Similarity NPC472144
0.6598 Remote Similarity NPC475307
0.6593 Remote Similarity NPC148740
0.6593 Remote Similarity NPC102156
0.6591 Remote Similarity NPC476719
0.6591 Remote Similarity NPC307865
0.6588 Remote Similarity NPC96322
0.6585 Remote Similarity NPC84562
0.6582 Remote Similarity NPC478126
0.6574 Remote Similarity NPC189884
0.6574 Remote Similarity NPC47063
0.6574 Remote Similarity NPC204458
0.6574 Remote Similarity NPC138334
0.6571 Remote Similarity NPC473688
0.6571 Remote Similarity NPC472079
0.6571 Remote Similarity NPC471626
0.6571 Remote Similarity NPC231566
0.6571 Remote Similarity NPC94942
0.6571 Remote Similarity NPC262567
0.6569 Remote Similarity NPC310031
0.6569 Remote Similarity NPC80191
0.6566 Remote Similarity NPC238796
0.6566 Remote Similarity NPC237071
0.6566 Remote Similarity NPC476728
0.6566 Remote Similarity NPC203434
0.6566 Remote Similarity NPC235109
0.6562 Remote Similarity NPC472146
0.6562 Remote Similarity NPC470114
0.6562 Remote Similarity NPC327183
0.6562 Remote Similarity NPC328935
0.6562 Remote Similarity NPC185529
0.6559 Remote Similarity NPC474572
0.6548 Remote Similarity NPC178541
0.6545 Remote Similarity NPC179429
0.6542 Remote Similarity NPC477073
0.6538 Remote Similarity NPC103172
0.6538 Remote Similarity NPC166079
0.6538 Remote Similarity NPC215408
0.6538 Remote Similarity NPC56656
0.6538 Remote Similarity NPC306776
0.6538 Remote Similarity NPC164600
0.6535 Remote Similarity NPC41843
0.6531 Remote Similarity NPC476716
0.6531 Remote Similarity NPC41649
0.6531 Remote Similarity NPC96736
0.6531 Remote Similarity NPC178949
0.6531 Remote Similarity NPC151214
0.6531 Remote Similarity NPC191915
0.6531 Remote Similarity NPC470424
0.6526 Remote Similarity NPC191221
0.6526 Remote Similarity NPC476435
0.6526 Remote Similarity NPC33398
0.6526 Remote Similarity NPC470872
0.6526 Remote Similarity NPC470009
0.6522 Remote Similarity NPC241959
0.6522 Remote Similarity NPC474346
0.6522 Remote Similarity NPC474253
0.6522 Remote Similarity NPC474284
0.6522 Remote Similarity NPC475820
0.6522 Remote Similarity NPC213737
0.6522 Remote Similarity NPC269684

  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 NPC30443 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
1.0 High Similarity NPD1780 Approved
1.0 High Similarity NPD1779 Approved
0.8765 High Similarity NPD3669 Approved
0.8765 High Similarity NPD3670 Clinical (unspecified phase)
0.8421 Intermediate Similarity NPD2687 Approved
0.8421 Intermediate Similarity NPD2686 Approved
0.8421 Intermediate Similarity NPD2254 Approved
0.8101 Intermediate Similarity NPD1810 Approved
0.8101 Intermediate Similarity NPD1811 Approved
0.6509 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6442 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6396 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3702 Approved
0.6273 Remote Similarity NPD8133 Approved
0.6154 Remote Similarity NPD6115 Approved
0.6154 Remote Similarity NPD6697 Approved
0.6154 Remote Similarity NPD6114 Approved
0.6154 Remote Similarity NPD6118 Approved
0.6111 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6095 Remote Similarity NPD8085 Approved
0.6095 Remote Similarity NPD8086 Approved
0.6095 Remote Similarity NPD8138 Approved
0.6095 Remote Similarity NPD8139 Approved
0.6095 Remote Similarity NPD8083 Approved
0.6095 Remote Similarity NPD8084 Approved
0.6095 Remote Similarity NPD8082 Approved
0.6068 Remote Similarity NPD8328 Phase 3
0.6044 Remote Similarity NPD6116 Phase 1
0.6038 Remote Similarity NPD8276 Approved
0.6038 Remote Similarity NPD8275 Approved
0.6023 Remote Similarity NPD5777 Approved
0.6 Remote Similarity NPD1700 Approved
0.5981 Remote Similarity NPD8081 Approved
0.5981 Remote Similarity NPD3710 Phase 2
0.5963 Remote Similarity NPD6686 Approved
0.5943 Remote Similarity NPD8300 Approved
0.5943 Remote Similarity NPD8301 Approved
0.5934 Remote Similarity NPD6117 Approved
0.5926 Remote Similarity NPD8393 Approved
0.5877 Remote Similarity NPD6940 Discontinued
0.5872 Remote Similarity NPD6412 Phase 2
0.5872 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5833 Remote Similarity NPD7507 Approved
0.5824 Remote Similarity NPD3703 Phase 2
0.5806 Remote Similarity NPD4802 Phase 2
0.5806 Remote Similarity NPD4238 Approved
0.5784 Remote Similarity NPD8171 Discontinued
0.578 Remote Similarity NPD6008 Approved
0.5765 Remote Similarity NPD371 Approved
0.5763 Remote Similarity NPD8517 Approved
0.5763 Remote Similarity NPD8515 Approved
0.5763 Remote Similarity NPD8516 Approved
0.5763 Remote Similarity NPD8513 Phase 3
0.573 Remote Similarity NPD7532 Clinical (unspecified phase)
0.5727 Remote Similarity NPD8140 Approved
0.5727 Remote Similarity NPD8307 Discontinued
0.5714 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5698 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5691 Remote Similarity NPD7319 Approved
0.569 Remote Similarity NPD6009 Approved
0.5686 Remote Similarity NPD8035 Phase 2
0.5686 Remote Similarity NPD8034 Phase 2
0.5682 Remote Similarity NPD229 Approved
0.5656 Remote Similarity NPD8293 Discontinued
0.5632 Remote Similarity NPD4224 Phase 2
0.5625 Remote Similarity NPD615 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8305 Approved
0.5625 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5625 Remote Similarity NPD8306 Approved
0.561 Remote Similarity NPD7736 Approved
0.56 Remote Similarity NPD3573 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

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