Natural Product: NPC5232

Natural Product IDNPC5232
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 PZZRDJXEMZMZFD-ODPGBAFUSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 26202188
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000334] Flavonoids
        • [CHEMONTID:0001111] Flavonoid glycosides
          • [CHEMONTID:0001583] Flavonoid O-glycosides
            • [CHEMONTID:0003531] Flavonoid-3-O-glycosides

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

Standard InCHIKey PZZRDJXEMZMZFD-ODPGBAFUSA-N
Standard InCHI InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m0/s1
SMILES c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O

  Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. DOI[10.1039/C39730000707]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11473412]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. root n.a. PMID[15730255]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[15730255]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. fruit n.a. PMID[16417304]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. PMID[16724861]
NPO26211 Knightia excelsa Species Proteaceae Eukaryota n.a. n.a. n.a. PMID[17315967]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. PMID[18491868]
NPO26507 Galenia africana Species Aizoaceae Eukaryota leaf n.a. n.a. PMID[20035557]
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota n.a. atlantic-forest-soil n.a. PMID[20450206]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. PMID[21302965]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[26566007]
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota n.a. n.a. n.a. PMID[27684202]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. PMID[7288445]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26507 Galenia africana Species Aizoaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25896 Bragantia wallichii n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26211 Knightia excelsa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26806 Nidula candida Species Nidulariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26319 Solanum acaule Species Solanaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26900 Vallota purpurea n.a. n.a. n.a. n.a. n.a. n.a. Database[COCONUT]
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota Fruits n.a. Database[FooDB]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26834 Eutypella scoparia Species Diatrypaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25972 Eupolyphaga sinensis Species Corydiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25769 Heterotheca inuloides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26134 Epimedium davidii Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2898 Quercus sessiliflora Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25870 Vaccinium vitis-idaea Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26266 Isodon japonicus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26607 Colobocentrotus atratus Species Echinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26287 Spodoptera eridania Species Noctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26699 Leonurus glaucescens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26561 Micromeria pineolens Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26349 Frullania tamarisci Species Frullaniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26900 Vallota purpurea n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26654 Penicillium citreonigrum Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26184 Diphasia angolensis Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26584 Gnidia lamprantha Species Thymelaeaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25896 Bragantia wallichii n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO26161 Globba malaccensis Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26451 Ophiocoma scolopendrina Species Ophiocomidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26927 Salacia madagascariensis Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25923 Vismia jefensis Species Hypericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26211 Knightia excelsa Species Proteaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5510 Lepidium draba Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22505 Bombax ceiba Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26406 Saussurea carthamoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26624 Ilex amara Species Aquifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26023 Angelica tarokoensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26950 Maba buxifolia Species Ebenaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26319 Solanum acaule Species Solanaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26806 Nidula candida Species Nidulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7447 Nemalion vermiculare Species Liagoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25949 Streptomyces griseovariabilis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO26052 Swertia delavayi Species Gentianaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25739 Erysimum odoratum Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25792 Delphinium andersoni Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26374 Alangium premnifolium Species Cornaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25995 Laurencia distichophylla Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26507 Galenia africana Species Aizoaceae 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 Organism Name 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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC5232 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC276222
1.0 High Similarity NPC274618
1.0 High Similarity NPC118284
1.0 High Similarity NPC608147
0.8906 High Similarity NPC54802
0.8906 High Similarity NPC197304
0.7895 Intermediate Similarity NPC67326
0.7606 Intermediate Similarity NPC127546
0.7606 Intermediate Similarity NPC57625
0.7606 Intermediate Similarity NPC173637
0.7606 Intermediate Similarity NPC317489
0.7606 Intermediate Similarity NPC223424
0.7606 Intermediate Similarity NPC600591
0.75 Intermediate Similarity NPC145038
0.75 Intermediate Similarity NPC56077
0.75 Intermediate Similarity NPC281131
0.75 Intermediate Similarity NPC253662
0.75 Intermediate Similarity NPC179950
0.75 Intermediate Similarity NPC88789
0.75 Intermediate Similarity NPC491374
0.7432 Intermediate Similarity NPC175107
0.7324 Intermediate Similarity NPC67037
0.7324 Intermediate Similarity NPC255615
0.7273 Intermediate Similarity NPC116864
0.7273 Intermediate Similarity NPC244776
0.72 Intermediate Similarity NPC235260
0.72 Intermediate Similarity NPC155763
0.7089 Intermediate Similarity NPC471079
0.7037 Intermediate Similarity NPC255157
0.7037 Intermediate Similarity NPC259896
0.6914 Remote Similarity NPC203259
0.6914 Remote Similarity NPC33054
0.6914 Remote Similarity NPC176740
0.6914 Remote Similarity NPC471725
0.6914 Remote Similarity NPC134532
0.6914 Remote Similarity NPC156869
0.6914 Remote Similarity NPC602582
0.6757 Remote Similarity NPC111929
0.6757 Remote Similarity NPC320283
0.6757 Remote Similarity NPC41121
0.6719 Remote Similarity NPC286342
0.6711 Remote Similarity NPC52550
0.6667 Remote Similarity NPC77672
0.6667 Remote Similarity NPC133671
0.6667 Remote Similarity NPC135391
0.6667 Remote Similarity NPC78263
0.6667 Remote Similarity NPC250069
0.6533 Remote Similarity NPC135599
0.6533 Remote Similarity NPC73855
0.6533 Remote Similarity NPC113968
0.6533 Remote Similarity NPC328940
0.6533 Remote Similarity NPC277174
0.6533 Remote Similarity NPC606877
0.6486 Remote Similarity NPC288084
0.6463 Remote Similarity NPC29958
0.6447 Remote Similarity NPC19388
0.6447 Remote Similarity NPC240431
0.6447 Remote Similarity NPC55786
0.6395 Remote Similarity NPC37668
0.6386 Remote Similarity NPC471748
0.6353 Remote Similarity NPC488074
0.631 Remote Similarity NPC304741
0.631 Remote Similarity NPC605592
0.6292 Remote Similarity NPC223426
0.6279 Remote Similarity NPC245452
0.6267 Remote Similarity NPC34531
0.625 Remote Similarity NPC471669
0.6235 Remote Similarity NPC144097
0.6222 Remote Similarity NPC81042
0.622 Remote Similarity NPC254855
0.622 Remote Similarity NPC94610
0.622 Remote Similarity NPC95866
0.6203 Remote Similarity NPC138927
0.6197 Remote Similarity NPC262699
0.6197 Remote Similarity NPC131217
0.619 Remote Similarity NPC173582
0.619 Remote Similarity NPC265885
0.619 Remote Similarity NPC181465
0.619 Remote Similarity NPC215710
0.619 Remote Similarity NPC473438
0.619 Remote Similarity NPC253788
0.6173 Remote Similarity NPC223747
0.6163 Remote Similarity NPC154741
0.6154 Remote Similarity NPC64305
0.6125 Remote Similarity NPC159579
0.6125 Remote Similarity NPC60735
0.6125 Remote Similarity NPC219904
0.6125 Remote Similarity NPC26230
0.6098 Remote Similarity NPC203050
0.6098 Remote Similarity NPC225434
0.6098 Remote Similarity NPC276377
0.6049 Remote Similarity NPC120099
0.6023 Remote Similarity NPC122467
0.6022 Remote Similarity NPC292019
0.6022 Remote Similarity NPC202908
0.6 Remote Similarity NPC472459
0.6 Remote Similarity NPC470405
0.6 Remote Similarity NPC39834
0.5977 Remote Similarity NPC153755
0.5949 Remote Similarity NPC265530
0.593 Remote Similarity NPC155877
0.5926 Remote Similarity NPC182121
0.5926 Remote Similarity NPC129217
0.5897 Remote Similarity NPC476771
0.5889 Remote Similarity NPC135831
0.5889 Remote Similarity NPC76831
0.5889 Remote Similarity NPC89127
0.5875 Remote Similarity NPC305811
0.5862 Remote Similarity NPC129264
0.5854 Remote Similarity NPC85707
0.5851 Remote Similarity NPC219043
0.5843 Remote Similarity NPC270448
0.5824 Remote Similarity NPC292929
0.5824 Remote Similarity NPC221342
0.5824 Remote Similarity NPC476470
0.5823 Remote Similarity NPC476772
0.5821 Remote Similarity NPC103342
0.5802 Remote Similarity NPC42773
0.5802 Remote Similarity NPC45522
0.5802 Remote Similarity NPC325555
0.5802 Remote Similarity NPC226304
0.5795 Remote Similarity NPC470125
0.575 Remote Similarity NPC136042
0.5714 Remote Similarity NPC476472
0.5714 Remote Similarity NPC294815
0.5714 Remote Similarity NPC85751
0.5714 Remote Similarity NPC16194
0.5714 Remote Similarity NPC19240
0.5699 Remote Similarity NPC214621
0.5699 Remote Similarity NPC34267
0.5698 Remote Similarity NPC139320
0.5698 Remote Similarity NPC609888
0.5679 Remote Similarity NPC271692
0.5667 Remote Similarity NPC473327
0.5663 Remote Similarity NPC259957
0.5663 Remote Similarity NPC189913
0.5663 Remote Similarity NPC609478
0.5625 Remote Similarity NPC303694
0.5618 Remote Similarity NPC296018
0.561 Remote Similarity NPC216496
0.561 Remote Similarity NPC599850
0.5568 Remote Similarity NPC473862
0.5542 Remote Similarity NPC48093
0.5529 Remote Similarity NPC170052
0.5529 Remote Similarity NPC476215
0.5529 Remote Similarity NPC135846
0.5521 Remote Similarity NPC48984
0.5506 Remote Similarity NPC35167
0.5488 Remote Similarity NPC27640
0.5476 Remote Similarity NPC484158
0.5476 Remote Similarity NPC224530
0.5446 Remote Similarity NPC156785
0.5444 Remote Similarity NPC253521
0.5444 Remote Similarity NPC488073
0.5444 Remote Similarity NPC126784
0.5444 Remote Similarity NPC241423
0.5444 Remote Similarity NPC113836
0.5435 Remote Similarity NPC97119
0.5432 Remote Similarity NPC104677
0.5422 Remote Similarity NPC59534
0.5417 Remote Similarity NPC279989
0.5417 Remote Similarity NPC189564
0.5412 Remote Similarity NPC209023
0.5412 Remote Similarity NPC605784
0.5385 Remote Similarity NPC12013
0.5385 Remote Similarity NPC11432
0.5385 Remote Similarity NPC477613
0.5362 Remote Similarity NPC184536
0.5357 Remote Similarity NPC488071
0.5354 Remote Similarity NPC139571
0.5352 Remote Similarity NPC82325
0.534 Remote Similarity NPC241781
0.5327 Remote Similarity NPC275977
0.5326 Remote Similarity NPC104883
0.5326 Remote Similarity NPC488679
0.5312 Remote Similarity NPC203145
0.5306 Remote Similarity NPC217520
0.5301 Remote Similarity NPC84362
0.5288 Remote Similarity NPC192539
0.5286 Remote Similarity NPC59951
0.5281 Remote Similarity NPC163242
0.5281 Remote Similarity NPC272068
0.5258 Remote Similarity NPC488075
0.5244 Remote Similarity NPC249281
0.5243 Remote Similarity NPC480444
0.5204 Remote Similarity NPC477895
0.5181 Remote Similarity NPC297987
0.5158 Remote Similarity NPC470445
0.5147 Remote Similarity NPC179271
0.5146 Remote Similarity NPC162394
0.5146 Remote Similarity NPC488740
0.5146 Remote Similarity NPC488736
0.5146 Remote Similarity NPC488733
0.5143 Remote Similarity NPC123886
0.5119 Remote Similarity NPC46420
0.5119 Remote Similarity NPC488080
0.5119 Remote Similarity NPC169977
0.5114 Remote Similarity NPC265115
0.5111 Remote Similarity NPC196127
0.5106 Remote Similarity NPC205824

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC5232 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6914 Remote Similarity NPD6797 Phase 2
0.5213 Remote Similarity NPD7251 Phase 2

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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