Structure

Physi-Chem Properties

Molecular Weight:  186.03
Volume:  183.695
LogP:  2.101
LogD:  2.392
LogS:  -3.391
# Rotatable Bonds:  0
TPSA:  43.35
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.506
Synthetic Accessibility Score:  2.372
Fsp3:  0.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.688
MDCK Permeability:  2.5206782083841972e-05
Pgp-inhibitor:  0.006
Pgp-substrate:  0.727
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.941
30% Bioavailability (F30%):  0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.028
Plasma Protein Binding (PPB):  91.18494415283203%
Volume Distribution (VD):  1.357
Pgp-substrate:  10.765922546386719%

ADMET: Metabolism

CYP1A2-inhibitor:  0.992
CYP1A2-substrate:  0.726
CYP2C19-inhibitor:  0.422
CYP2C19-substrate:  0.065
CYP2C9-inhibitor:  0.112
CYP2C9-substrate:  0.823
CYP2D6-inhibitor:  0.833
CYP2D6-substrate:  0.863
CYP3A4-inhibitor:  0.72
CYP3A4-substrate:  0.213

ADMET: Excretion

Clearance (CL):  12.32
Half-life (T1/2):  0.593

ADMET: Toxicity

hERG Blockers:  0.024
Human Hepatotoxicity (H-HT):  0.602
Drug-inuced Liver Injury (DILI):  0.957
AMES Toxicity:  0.269
Rat Oral Acute Toxicity:  0.735
Maximum Recommended Daily Dose:  0.112
Skin Sensitization:  0.106
Carcinogencity:  0.892
Eye Corrosion:  0.061
Eye Irritation:  0.897
Respiratory Toxicity:  0.803

Download Data

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

  Natural Product: NPC246903

Natural Product ID:  NPC246903
Common Name*:   Angelicin
IUPAC Name:   furo[2,3-h]chromen-2-one
Synonyms:   Angelicin
Standard InCHIKey:  XDROKJSWHURZGO-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
SMILES:  O=c1ccc2c(o1)c1ccoc1cc2
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL53569
PubChem CID:   10658
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000145] Coumarins and derivatives
        • [CHEMONTID:0000358] Furanocoumarins
          • [CHEMONTID:0002568] Angular furanocoumarins

*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
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. DOI[10.5012/bkcs.2003.24.11.1699]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[12510838]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[15646793]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[17238120]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota seeds n.a. n.a. PMID[18359631]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18405608]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18661821]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. fruit n.a. PMID[20663508]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21417376]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21627108]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[21657081]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[24507928]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25333853]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota Fruits n.a. n.a. PMID[25710081]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27444348]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. PMID[30108931]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[3069958]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota Roots n.a. n.a. PMID[31464439]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[7700984]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. seed n.a. PMID[8759164]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9544566]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Root Essent. Oil n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1470 Fructus psoraleae corylifoliae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25004 Heracleum yungningense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3127 Aralia continentalis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2392 Hansenia weberbaueriana Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14108 Nardostachys jatamansi Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3127 Aralia continentalis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1821 Kopsia albiflora Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6444 Humulus scandens Species Cannabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14809 Talaromyces avellaneus Species Trichocomaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2741 Ribes sanguineum Species Grossulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8789 Schizonepeta tenuifolia Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5497 Stachys chinensis Species Lamiaceae 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
NPO13642 NPC246903 Raw Root 3.4 3.4 3.4 mg/100g Database [DUKE]

☑ 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
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 15700.0 nM PMID[495834]
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 2600.0 nM PMID[495834]
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 2500.0 nM PMID[495834]
NPT1490 Cell Line Ehrlich Mus musculus D50 = 0.000000000000000025 n.a. PMID[495835]
NPT1490 Cell Line Ehrlich Mus musculus D50 = 0.0000000000000000233 n.a. PMID[495835]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 1200.0 nM PMID[495839]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 900.0 nM PMID[495839]
NPT114 Cell Line LoVo Homo sapiens IC50 = 1600.0 nM PMID[495839]
NPT114 Cell Line LoVo Homo sapiens IC50 = 900.0 nM PMID[495839]
NPT114 Cell Line LoVo Homo sapiens IC50 = 800.0 nM PMID[495839]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 16000.0 nM PMID[495840]
NPT114 Cell Line LoVo Homo sapiens IC50 = 16000.0 nM PMID[495840]
NPT114 Cell Line LoVo Homo sapiens IC50 > 20000.0 nM PMID[495841]
NPT114 Cell Line LoVo Homo sapiens IC50 = 1600.0 nM PMID[495841]
NPT114 Cell Line LoVo Homo sapiens IC50 = 900.0 nM PMID[495841]
NPT111 Cell Line K562 Homo sapiens IC50 > 20000.0 nM PMID[495841]
NPT15 Cell Line Jurkat Homo sapiens IC50 > 20000.0 nM PMID[495841]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 900.0 nM PMID[495841]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 1200.0 nM PMID[495842]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 900.0 nM PMID[495842]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 900.0 nM PMID[495842]
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 15700.0 nM PMID[495842]
NPT453 Cell Line HT-1080 Homo sapiens IC50 = 2600.0 nM PMID[495842]
NPT114 Cell Line LoVo Homo sapiens IC50 = 1600.0 nM PMID[495842]
NPT114 Cell Line LoVo Homo sapiens IC50 = 900.0 nM PMID[495842]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 1000.0 nM PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 900.0 nM PMID[495844]
NPT111 Cell Line K562 Homo sapiens IC50 = 1200.0 nM PMID[495844]
NPT111 Cell Line K562 Homo sapiens IC50 = 1000.0 nM PMID[495844]
NPT114 Cell Line LoVo Homo sapiens IC50 = 3600.0 nM PMID[495844]
NPT114 Cell Line LoVo Homo sapiens IC50 = 1500.0 nM PMID[495844]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 4400.0 nM PMID[495844]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1500.0 nM PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 12.3 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 46.7 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 10.2 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 30.8 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 98.92 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 58.8 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 1.08 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 41.2 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 15.03 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 9.82 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 6.63 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 50.85 % PMID[495844]
NPT15 Cell Line Jurkat Homo sapiens Activity = 15.82 % PMID[495844]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens IC50 = 2500.0 nM PMID[495845]
NPT114 Cell Line LoVo Homo sapiens IC50 = 1100.0 nM PMID[495848]
NPT114 Cell Line LoVo Homo sapiens IC50 = 4000.0 nM PMID[495848]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1500.0 nM PMID[495848]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 4400.0 nM PMID[495848]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 900.0 nM PMID[495848]
NPT15 Cell Line Jurkat Homo sapiens IC50 = 1000.0 nM PMID[495848]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 900.0 nM PMID[495848]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 1200.0 nM PMID[495848]
NPT81 Cell Line A549 Homo sapiens IC50 > 10000.0 nM PMID[495849]
NPT111 Cell Line K562 Homo sapiens IC50 > 10000.0 nM PMID[495849]
NPT15 Cell Line Jurkat Homo sapiens GI50 = 1000.0 nM PMID[495850]
NPT116 Cell Line HL-60 Homo sapiens GI50 = 1200.0 nM PMID[495850]
NPT83 Cell Line MCF7 Homo sapiens GI50 = 1500.0 nM PMID[495850]
NPT83 Cell Line MCF7 Homo sapiens GI50 = 4420.0 nM PMID[495850]
NPT114 Cell Line LoVo Homo sapiens GI50 = 1110.0 nM PMID[495850]
NPT114 Cell Line LoVo Homo sapiens GI50 = 4000.0 nM PMID[495850]
NPT2732 Individual Protein Aldehyde dehydrogenase Homo sapiens Activity = 95.2 % PMID[495852]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 80.0 % PMID[495853]
NPT1488 Individual Protein Monoamine oxidase A Rattus norvegicus IC50 = 9000.0 nM PMID[495854]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens Ki = 460.0 nM PMID[495854]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus IC50 = 25400.0 nM PMID[495854]
NPT582 Individual Protein Monoamine oxidase B Homo sapiens IC50 = 2730.0 nM PMID[495854]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens IC50 = 880.0 nM PMID[495854]
NPT582 Individual Protein Monoamine oxidase B Homo sapiens Activity = 27.2 % PMID[495854]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens Activity = 12.0 % PMID[495854]
NPT27 Others Unspecified Solubility = 20.0 ug.mL-1 PMID[495835]
NPT317 Uncleic Acid Nucleic Acid K = 560.0 n.a. PMID[495835]
NPT317 Uncleic Acid Nucleic Acid Rate constant = 0.011 min-1 PMID[495835]
NPT27 Others Unspecified Specific radioactivity = 1.59 Ci/M PMID[495836]
NPT32 Organism Mus musculus Mus musculus D50 = 25.0 quanta*10e-18 PMID[495836]
NPT32 Organism Mus musculus Mus musculus D50 = 23.3 quanta*10e-18 PMID[495836]
NPT35 Others n.a. Solubility = 20.0 ug.mL-1 PMID[495837]
NPT35 Others n.a. Solubility = 105000.0 nM PMID[495837]
NPT35 Others n.a. Partition coefficient = 120.0 n.a. PMID[495837]
NPT317 Uncleic Acid Nucleic Acid Binding constant = 560.0 n.a. PMID[495837]
NPT2 Others Unspecified Number = 15.87 n.a. PMID[495837]
NPT2 Others Unspecified 1/n = 0.063 n.a. PMID[495837]
NPT27 Others Unspecified Rate constant = 0.011 min-1 PMID[495837]
NPT32 Organism Mus musculus Mus musculus Inhibition = 17.5 % PMID[495837]
NPT2 Others Unspecified Relative activity = 0.28 n.a. PMID[495837]
NPT32 Organism Mus musculus Mus musculus Inhibition = 28.0 % PMID[495837]
NPT2 Others Unspecified Relative activity = 0.71 n.a. PMID[495837]
NPT317 Uncleic Acid Nucleic Acid K = 560.0 n.a. PMID[495838]
NPT317 Uncleic Acid Nucleic Acid Activity = 15.87 n.a. PMID[495838]
NPT317 Uncleic Acid Nucleic Acid Activity = 0.063 n.a. PMID[495838]
NPT317 Uncleic Acid Nucleic Acid Rate constant = 0.011 min-1 PMID[495838]
NPT32 Organism Mus musculus Mus musculus ID50 = 0.000000000000000025 quanta PMID[495838]
NPT27 Others Unspecified IC50 > 20000.0 nM PMID[495841]
NPT27 Others Unspecified IC50 = 4200.0 nM PMID[495841]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4200.0 nM PMID[495842]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 1500.0 nM PMID[495842]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Ratio = 0.55 n.a. PMID[495843]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4200.0 nM PMID[495844]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 900.0 nM PMID[495844]
NPT2 Others Unspecified IC50 = 2.5 nM PMID[495846]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 > 500000.0 nM PMID[495847]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Inhibition = 9.5 % PMID[495847]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 900.0 nM PMID[495848]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4200.0 nM PMID[495848]
NPT35 Others n.a. LogP = 1.77 n.a. PMID[495852]
NPT21257 SINGLE PROTEIN Aldehyde dehydrogenase dimeric NADP-preferring Homo sapiens Activity = 28.3 % PMID[495852]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Activity = 61.0 % PMID[495852]
NPT2 Others Unspecified Ratio IC50 = 3.1 n.a. PMID[495854]

☑ 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 NPC246903 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9855 High Similarity NPC166858
0.9855 High Similarity NPC51146
0.9718 High Similarity NPC88445
0.9716 High Similarity NPC74539
0.9716 High Similarity NPC304443
0.965 High Similarity NPC191104
0.9571 High Similarity NPC313036
0.9514 High Similarity NPC155882
0.951 High Similarity NPC266743
0.9437 High Similarity NPC208584
0.9371 High Similarity NPC190572
0.9362 High Similarity NPC254010
0.9357 High Similarity NPC262635
0.9262 High Similarity NPC269495
0.9257 High Similarity NPC295608
0.9257 High Similarity NPC278010
0.9257 High Similarity NPC250769
0.9241 High Similarity NPC306788
0.9189 High Similarity NPC131725
0.9172 High Similarity NPC198427
0.9139 High Similarity NPC49009
0.9139 High Similarity NPC169
0.9133 High Similarity NPC270044
0.9116 High Similarity NPC135303
0.9116 High Similarity NPC148423
0.9079 High Similarity NPC14822
0.9054 High Similarity NPC472407
0.9021 High Similarity NPC470856
0.9013 High Similarity NPC303210
0.9013 High Similarity NPC95472
0.9013 High Similarity NPC239270
0.8993 High Similarity NPC130015
0.8993 High Similarity NPC38361
0.8986 High Similarity NPC472406
0.8961 High Similarity NPC179464
0.8947 High Similarity NPC33320
0.8933 High Similarity NPC41719
0.8926 High Similarity NPC116604
0.8926 High Similarity NPC98028
0.8896 High Similarity NPC78612
0.8896 High Similarity NPC234536
0.8889 High Similarity NPC243509
0.8881 High Similarity NPC36414
0.8874 High Similarity NPC233776
0.8873 High Similarity NPC29638
0.8873 High Similarity NPC472516
0.8867 High Similarity NPC263676
0.8846 High Similarity NPC155264
0.8846 High Similarity NPC193881
0.8846 High Similarity NPC210460
0.8846 High Similarity NPC67450
0.8836 High Similarity NPC17262
0.8831 High Similarity NPC216092
0.8819 High Similarity NPC472515
0.8819 High Similarity NPC136095
0.8811 High Similarity NPC253616
0.8742 High Similarity NPC253872
0.8741 High Similarity NPC268081
0.8718 High Similarity NPC15819
0.8693 High Similarity NPC247677
0.8693 High Similarity NPC160015
0.8681 High Similarity NPC103001
0.8667 High Similarity NPC226644
0.8667 High Similarity NPC37226
0.8662 High Similarity NPC247743
0.8662 High Similarity NPC173149
0.8662 High Similarity NPC179015
0.8652 High Similarity NPC175159
0.8645 High Similarity NPC115432
0.8645 High Similarity NPC260296
0.8636 High Similarity NPC260902
0.8636 High Similarity NPC296957
0.8618 High Similarity NPC67654
0.8618 High Similarity NPC41326
0.8592 High Similarity NPC229646
0.8591 High Similarity NPC51641
0.8591 High Similarity NPC300267
0.859 High Similarity NPC264293
0.8582 High Similarity NPC472517
0.8581 High Similarity NPC476350
0.8581 High Similarity NPC476349
0.8581 High Similarity NPC225884
0.8581 High Similarity NPC244750
0.8571 High Similarity NPC72455
0.8571 High Similarity NPC233956
0.8571 High Similarity NPC470625
0.8562 High Similarity NPC122365
0.8562 High Similarity NPC1477
0.8562 High Similarity NPC473209
0.8562 High Similarity NPC144288
0.8562 High Similarity NPC213608
0.8562 High Similarity NPC281835
0.8562 High Similarity NPC137009
0.8553 High Similarity NPC156244
0.8553 High Similarity NPC290671
0.8553 High Similarity NPC170169
0.8543 High Similarity NPC39929
0.8543 High Similarity NPC317492
0.8543 High Similarity NPC296030
0.8535 High Similarity NPC193998
0.8533 High Similarity NPC12148
0.8533 High Similarity NPC130581
0.8531 High Similarity NPC292998
0.8523 High Similarity NPC171656
0.8523 High Similarity NPC155144
0.8516 High Similarity NPC65504
0.8514 High Similarity NPC53192
0.8506 High Similarity NPC474542
0.8506 High Similarity NPC473193
0.8506 High Similarity NPC198490
0.8503 High Similarity NPC28337
0.85 High Similarity NPC50583
0.8497 Intermediate Similarity NPC5871
0.8491 Intermediate Similarity NPC323137
0.8487 Intermediate Similarity NPC230713
0.8487 Intermediate Similarity NPC78335
0.8483 Intermediate Similarity NPC254741
0.8481 Intermediate Similarity NPC65846
0.8481 Intermediate Similarity NPC155640
0.8477 Intermediate Similarity NPC168085
0.8477 Intermediate Similarity NPC272194
0.8477 Intermediate Similarity NPC135325
0.8471 Intermediate Similarity NPC304387
0.8467 Intermediate Similarity NPC210826
0.8466 Intermediate Similarity NPC107244
0.8466 Intermediate Similarity NPC325176
0.8462 Intermediate Similarity NPC55147
0.8456 Intermediate Similarity NPC302181
0.8456 Intermediate Similarity NPC184702
0.8452 Intermediate Similarity NPC19860
0.8452 Intermediate Similarity NPC13879
0.8447 Intermediate Similarity NPC51404
0.8446 Intermediate Similarity NPC297985
0.8442 Intermediate Similarity NPC473194
0.8442 Intermediate Similarity NPC472462
0.8442 Intermediate Similarity NPC183874
0.8438 Intermediate Similarity NPC320789
0.8438 Intermediate Similarity NPC167479
0.8428 Intermediate Similarity NPC329215
0.8428 Intermediate Similarity NPC38914
0.8428 Intermediate Similarity NPC259007
0.8428 Intermediate Similarity NPC204088
0.8425 Intermediate Similarity NPC38153
0.8425 Intermediate Similarity NPC332594
0.8421 Intermediate Similarity NPC178202
0.8421 Intermediate Similarity NPC164299
0.8421 Intermediate Similarity NPC221868
0.8421 Intermediate Similarity NPC37208
0.8411 Intermediate Similarity NPC17816
0.8405 Intermediate Similarity NPC224165
0.8405 Intermediate Similarity NPC53917
0.84 Intermediate Similarity NPC294365
0.84 Intermediate Similarity NPC98926
0.84 Intermediate Similarity NPC230943
0.84 Intermediate Similarity NPC179970
0.8392 Intermediate Similarity NPC284424
0.8387 Intermediate Similarity NPC148938
0.8387 Intermediate Similarity NPC108937
0.8387 Intermediate Similarity NPC279218
0.8385 Intermediate Similarity NPC41853
0.8378 Intermediate Similarity NPC472409
0.8377 Intermediate Similarity NPC271681
0.8377 Intermediate Similarity NPC24232
0.8366 Intermediate Similarity NPC474735
0.8356 Intermediate Similarity NPC161196
0.8345 Intermediate Similarity NPC66705
0.8345 Intermediate Similarity NPC229128
0.8344 Intermediate Similarity NPC472877
0.8344 Intermediate Similarity NPC470322
0.8344 Intermediate Similarity NPC40583
0.8344 Intermediate Similarity NPC473927
0.8344 Intermediate Similarity NPC154217
0.8333 Intermediate Similarity NPC469936
0.8333 Intermediate Similarity NPC120220
0.8333 Intermediate Similarity NPC474609
0.8333 Intermediate Similarity NPC54503
0.8333 Intermediate Similarity NPC109967
0.8333 Intermediate Similarity NPC129053
0.8333 Intermediate Similarity NPC76657
0.8333 Intermediate Similarity NPC470932
0.8333 Intermediate Similarity NPC475797
0.8333 Intermediate Similarity NPC474738
0.8333 Intermediate Similarity NPC78554
0.8333 Intermediate Similarity NPC182428
0.8333 Intermediate Similarity NPC321372
0.8323 Intermediate Similarity NPC235333
0.8323 Intermediate Similarity NPC186507
0.8323 Intermediate Similarity NPC241820
0.8322 Intermediate Similarity NPC22467
0.8313 Intermediate Similarity NPC136641
0.8312 Intermediate Similarity NPC115324
0.8312 Intermediate Similarity NPC318424
0.8311 Intermediate Similarity NPC37206
0.8311 Intermediate Similarity NPC11566
0.8302 Intermediate Similarity NPC219861
0.8299 Intermediate Similarity NPC259685
0.8299 Intermediate Similarity NPC157855
0.8298 Intermediate Similarity NPC49852
0.8298 Intermediate Similarity NPC475496
0.8291 Intermediate Similarity NPC43971

  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 NPC246903 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 NPD642 Clinical (unspecified phase)
0.9855 High Similarity NPD643 Clinical (unspecified phase)
0.9716 High Similarity NPD920 Approved
0.9357 High Similarity NPD1243 Approved
0.8947 High Similarity NPD919 Approved
0.859 High Similarity NPD1247 Approved
0.8483 Intermediate Similarity NPD2796 Approved
0.828 Intermediate Similarity NPD3749 Approved
0.8163 Intermediate Similarity NPD1510 Phase 2
0.8158 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD1549 Phase 2
0.8108 Intermediate Similarity NPD1551 Phase 2
0.8092 Intermediate Similarity NPD6799 Approved
0.8089 Intermediate Similarity NPD7819 Suspended
0.8089 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD7411 Suspended
0.8054 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8054 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8054 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.8041 Intermediate Similarity NPD3748 Approved
0.8025 Intermediate Similarity NPD6801 Discontinued
0.8014 Intermediate Similarity NPD1240 Approved
0.795 Intermediate Similarity NPD5494 Approved
0.7937 Intermediate Similarity NPD7075 Discontinued
0.7905 Intermediate Similarity NPD1607 Approved
0.7904 Intermediate Similarity NPD6559 Discontinued
0.7898 Intermediate Similarity NPD4380 Phase 2
0.7898 Intermediate Similarity NPD6599 Discontinued
0.7877 Intermediate Similarity NPD2313 Discontinued
0.7829 Intermediate Similarity NPD2800 Approved
0.7815 Intermediate Similarity NPD2344 Approved
0.7812 Intermediate Similarity NPD3817 Phase 2
0.7806 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7806 Intermediate Similarity NPD2533 Approved
0.7806 Intermediate Similarity NPD2532 Approved
0.7806 Intermediate Similarity NPD2534 Approved
0.7778 Intermediate Similarity NPD3750 Approved
0.7764 Intermediate Similarity NPD7768 Phase 2
0.7763 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7758 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.775 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD1511 Approved
0.774 Intermediate Similarity NPD6832 Phase 2
0.7716 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7712 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD3926 Phase 2
0.7692 Intermediate Similarity NPD5401 Approved
0.7682 Intermediate Similarity NPD2799 Discontinued
0.7665 Intermediate Similarity NPD3818 Discontinued
0.7665 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7662 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD3882 Suspended
0.7643 Intermediate Similarity NPD1512 Approved
0.7635 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7635 Intermediate Similarity NPD1296 Phase 2
0.7622 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7613 Intermediate Similarity NPD2309 Approved
0.7603 Intermediate Similarity NPD1019 Discontinued
0.76 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7595 Intermediate Similarity NPD5403 Approved
0.7593 Intermediate Similarity NPD5402 Approved
0.7593 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD1934 Approved
0.7534 Intermediate Similarity NPD1203 Approved
0.7531 Intermediate Similarity NPD2801 Approved
0.7529 Intermediate Similarity NPD5953 Discontinued
0.7516 Intermediate Similarity NPD2935 Discontinued
0.7515 Intermediate Similarity NPD7286 Phase 2
0.75 Intermediate Similarity NPD3226 Approved
0.7468 Intermediate Similarity NPD1471 Phase 3
0.7448 Intermediate Similarity NPD9717 Approved
0.7439 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD6808 Phase 2
0.7425 Intermediate Similarity NPD6232 Discontinued
0.7423 Intermediate Similarity NPD1465 Phase 2
0.7412 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7412 Intermediate Similarity NPD5844 Phase 1
0.7396 Intermediate Similarity NPD7473 Discontinued
0.7379 Intermediate Similarity NPD422 Phase 1
0.7375 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD6959 Discontinued
0.7362 Intermediate Similarity NPD6280 Approved
0.7362 Intermediate Similarity NPD6279 Approved
0.7355 Intermediate Similarity NPD2346 Discontinued
0.7303 Intermediate Similarity NPD4307 Phase 2
0.7297 Intermediate Similarity NPD3267 Approved
0.7297 Intermediate Similarity NPD3266 Approved
0.7288 Intermediate Similarity NPD4287 Approved
0.7261 Intermediate Similarity NPD2654 Approved
0.7255 Intermediate Similarity NPD447 Suspended
0.7241 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD17 Approved
0.7241 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD1241 Discontinued
0.7219 Intermediate Similarity NPD7229 Phase 3
0.7219 Intermediate Similarity NPD5711 Approved
0.7219 Intermediate Similarity NPD5710 Approved
0.7215 Intermediate Similarity NPD4628 Phase 3
0.7175 Intermediate Similarity NPD8434 Phase 2
0.7171 Intermediate Similarity NPD411 Approved
0.7168 Intermediate Similarity NPD1729 Discontinued
0.7152 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1933 Approved
0.7143 Intermediate Similarity NPD230 Phase 1
0.7135 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7135 Intermediate Similarity NPD6166 Phase 2
0.7133 Intermediate Similarity NPD2798 Approved
0.7115 Intermediate Similarity NPD7033 Discontinued
0.7115 Intermediate Similarity NPD4308 Phase 3
0.711 Intermediate Similarity NPD7054 Approved
0.7103 Intermediate Similarity NPD9545 Approved
0.7097 Intermediate Similarity NPD6651 Approved
0.7095 Intermediate Similarity NPD1608 Approved
0.7091 Intermediate Similarity NPD5890 Approved
0.7091 Intermediate Similarity NPD5889 Approved
0.7078 Intermediate Similarity NPD943 Approved
0.7069 Intermediate Similarity NPD7074 Phase 3
0.7069 Intermediate Similarity NPD7472 Approved
0.7067 Intermediate Similarity NPD1164 Approved
0.7067 Intermediate Similarity NPD2797 Approved
0.7066 Intermediate Similarity NPD2296 Approved
0.7066 Intermediate Similarity NPD4288 Approved
0.7059 Intermediate Similarity NPD3268 Approved
0.7035 Intermediate Similarity NPD2403 Approved
0.7032 Intermediate Similarity NPD5124 Phase 1
0.7032 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD9697 Approved
0.7029 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7029 Intermediate Similarity NPD6797 Phase 2
0.7006 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3225 Approved
0.6989 Remote Similarity NPD7251 Discontinued
0.6988 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6986 Remote Similarity NPD1548 Phase 1
0.698 Remote Similarity NPD3972 Approved
0.6966 Remote Similarity NPD9493 Approved
0.6949 Remote Similarity NPD7808 Phase 3
0.6948 Remote Similarity NPD3764 Approved
0.6936 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6933 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6585 Discontinued
0.6913 Remote Similarity NPD1281 Approved
0.6913 Remote Similarity NPD1610 Phase 2
0.6905 Remote Similarity NPD5760 Phase 2
0.6905 Remote Similarity NPD5761 Phase 2
0.6894 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6887 Remote Similarity NPD1876 Approved
0.6884 Remote Similarity NPD9261 Approved
0.6879 Remote Similarity NPD5242 Approved
0.6867 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6865 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6852 Remote Similarity NPD3887 Approved
0.6839 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6832 Remote Similarity NPD1652 Phase 2
0.6813 Remote Similarity NPD6002 Phase 3
0.6813 Remote Similarity NPD6005 Phase 3
0.6813 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6813 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6813 Remote Similarity NPD6004 Phase 3
0.6813 Remote Similarity NPD2353 Approved
0.6813 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6811 Remote Similarity NPD4361 Phase 2
0.6811 Remote Similarity NPD4362 Clinical (unspecified phase)
0.679 Remote Similarity NPD7003 Approved
0.6788 Remote Similarity NPD6273 Approved
0.6776 Remote Similarity NPD1283 Approved
0.6766 Remote Similarity NPD7458 Discontinued
0.6765 Remote Similarity NPD5353 Approved
0.6765 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6763 Remote Similarity NPD7199 Phase 2
0.6761 Remote Similarity NPD3751 Discontinued
0.6757 Remote Similarity NPD4363 Phase 3
0.6757 Remote Similarity NPD1894 Discontinued
0.6757 Remote Similarity NPD4360 Phase 2
0.6752 Remote Similarity NPD3140 Approved
0.6752 Remote Similarity NPD2979 Phase 3
0.6752 Remote Similarity NPD3142 Approved
0.675 Remote Similarity NPD4476 Approved
0.675 Remote Similarity NPD4477 Approved
0.6748 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6739 Remote Similarity NPD7879 Clinical (unspecified phase)
0.6731 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6722 Remote Similarity NPD8313 Approved
0.6722 Remote Similarity NPD8312 Approved
0.6721 Remote Similarity NPD8397 Clinical (unspecified phase)
0.6711 Remote Similarity NPD1651 Approved
0.6711 Remote Similarity NPD5691 Approved
0.6711 Remote Similarity NPD9268 Approved
0.6709 Remote Similarity NPD6355 Discontinued
0.6706 Remote Similarity NPD8455 Phase 2
0.669 Remote Similarity NPD9264 Approved
0.669 Remote Similarity NPD9263 Approved
0.669 Remote Similarity NPD9267 Approved
0.6689 Remote Similarity NPD1611 Approved
0.6687 Remote Similarity NPD651 Clinical (unspecified phase)
0.6686 Remote Similarity NPD6385 Approved
0.6686 Remote Similarity NPD6386 Approved
0.6686 Remote Similarity NPD7184 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