Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC107009

*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

☑ 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
NPT178 Individual Protein Protein-tyrosine phosphatase 1B Homo sapiens IC50 = 26000.0 nM PMID[484345]
NPT3542 Individual Protein Protein-tyrosine phosphatase 1 Saccharomyces cerevisiae S288c IC50 = 15000.0 nM PMID[484345]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 50118.7 nM PMID[484346]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PMID[484346]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 25118.9 nM PMID[484346]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 31622.8 nM PMID[484347]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PMID[484346]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 7943.3 nM PMID[484347]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency = 3162.3 nM PMID[484348]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 707.9 nM PMID[484348]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 1995.3 nM PMID[484347]
NPT2628 Individual Protein Luciferase Photuris pennsylvanica Potency = 12589.3 nM PMID[484347]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 31622.8 nM PMID[484347]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 28183.8 nM PMID[484347]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 14125.4 nM PMID[484348]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 11220.2 nM PMID[484346]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PMID[484346]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 14125.4 nM PMID[484348]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 14125.4 nM PMID[484347]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 79432.8 nM PMID[484347]
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 19952.6 nM PMID[484348]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 28183.8 nM PMID[484346]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 28183.8 nM PMID[484347]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 3981.1 nM PMID[484346]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 22334.2 nM PMID[484348]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 17740.7 nM PMID[484347]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 25118.9 nM PMID[484348]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 17782.8 nM PMID[484347]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 8912.5 nM PMID[484346]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 3981.1 nM PMID[484346]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 79.4 nM PMID[484346]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 25118.9 nM PMID[484346]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PMID[484346]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 15848.9 nM PMID[484348]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 10000.0 nM PMID[484346]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 17782.8 nM PMID[484347]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 39810.7 nM PMID[484347]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 6309.6 nM PMID[484348]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 15848.9 nM PMID[484347]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 7079.5 nM PMID[484348]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 35.5 nM PMID[484346]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 19952.6 nM PMID[484349]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 8436.8 nM PMID[484348]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 3162.3 nM PMID[484347]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 56234.1 nM PMID[484348]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 56234.1 nM PMID[484347]
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency n.a. 22793.6 nM PMID[484348]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 14381.8 nM PMID[484348]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 17782.8 nM PMID[484348]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[484346]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 26603.2 nM PMID[484346]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 11220.2 nM PMID[484349]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 8912.5 nM PMID[484349]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5956.9 nM PMID[484347]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 28183.8 nM PMID[484346]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 10000.0 nM PMID[484347]
NPT1098 Individual Protein Eyes absent homolog 2 Homo sapiens Potency n.a. 16946.9 nM PMID[484349]
NPT2 Others Unspecified Potency n.a. 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 > 1000000.0 nM PMID[484345]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[484347]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 15848.9 nM PMID[484346]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 11220.2 nM PMID[484347]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[484348]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 4466.8 nM PMID[484346]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 39810.7 nM PMID[484348]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 10000.0 nM PMID[484347]
NPT2 Others Unspecified Potency = 10000.0 nM PMID[484347]
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency n.a. 15848.9 nM PMID[484347]
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency n.a. 7943.3 nM PMID[484346]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 6012.0 nM PMID[484348]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 50118.7 nM PMID[484349]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 50118.7 nM PMID[484349]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 79432.8 nM PMID[484349]
NPT98 Individual Protein HERG Homo sapiens Potency n.a. 79432.8 nM PMID[484346]
NPT2 Others Unspecified Potency n.a. 36125.4 nM PMID[484348]
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency n.a. 11220.2 nM PMID[484349]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[484349]
NPT610 Others Molecular identity unknown Potency n.a. 35481.3 nM PMID[484346]
NPT2 Others Unspecified Potency n.a. 19014.8 nM PMID[484349]
NPT610 Others Molecular identity unknown Potency n.a. 37578.0 nM PMID[484346]

☑ 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 NPC107009 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
0.9222 High Similarity NPC207467
0.9167 High Similarity NPC473785
0.9108 High Similarity NPC280295
0.9042 High Similarity NPC472054
0.9 High Similarity NPC265795
0.8982 High Similarity NPC158226
0.8909 High Similarity NPC471788
0.8862 High Similarity NPC163130
0.8862 High Similarity NPC49487
0.8862 High Similarity NPC165979
0.8862 High Similarity NPC99613
0.8861 High Similarity NPC471907
0.883 High Similarity NPC212290
0.8812 High Similarity NPC227485
0.881 High Similarity NPC109827
0.881 High Similarity NPC124470
0.8793 High Similarity NPC105591
0.8788 High Similarity NPC220912
0.878 High Similarity NPC84571
0.8779 High Similarity NPC208069
0.8765 High Similarity NPC68381
0.8765 High Similarity NPC245975
0.8757 High Similarity NPC473113
0.8757 High Similarity NPC271848
0.8757 High Similarity NPC81332
0.8757 High Similarity NPC262580
0.8757 High Similarity NPC289396
0.8757 High Similarity NPC212038
0.8743 High Similarity NPC13481
0.8743 High Similarity NPC207575
0.8743 High Similarity NPC29160
0.8735 High Similarity NPC101769
0.8734 High Similarity NPC470570
0.8728 High Similarity NPC182693
0.8727 High Similarity NPC87431
0.8727 High Similarity NPC228383
0.8727 High Similarity NPC311740
0.8721 High Similarity NPC113446
0.872 High Similarity NPC45846
0.8712 High Similarity NPC474861
0.8693 High Similarity NPC295436
0.869 High Similarity NPC474024
0.869 High Similarity NPC6588
0.869 High Similarity NPC234331
0.869 High Similarity NPC117854
0.869 High Similarity NPC477154
0.8683 High Similarity NPC162169
0.8683 High Similarity NPC166851
0.8675 High Similarity NPC215612
0.8671 High Similarity NPC315221
0.8671 High Similarity NPC34482
0.8667 High Similarity NPC155302
0.8667 High Similarity NPC24627
0.8667 High Similarity NPC161947
0.8667 High Similarity NPC472055
0.8659 High Similarity NPC179732
0.8659 High Similarity NPC37543
0.8659 High Similarity NPC199463
0.8659 High Similarity NPC263483
0.8655 High Similarity NPC474345
0.8655 High Similarity NPC139350
0.8655 High Similarity NPC146803
0.865 High Similarity NPC66029
0.8647 High Similarity NPC111536
0.8647 High Similarity NPC76128
0.8647 High Similarity NPC5029
0.8647 High Similarity NPC477836
0.8647 High Similarity NPC271385
0.8647 High Similarity NPC294501
0.8647 High Similarity NPC30432
0.8631 High Similarity NPC49983
0.8631 High Similarity NPC26536
0.8631 High Similarity NPC472452
0.8631 High Similarity NPC317671
0.8631 High Similarity NPC142707
0.8623 High Similarity NPC474350
0.8623 High Similarity NPC236132
0.8623 High Similarity NPC197168
0.8623 High Similarity NPC7483
0.8621 High Similarity NPC313452
0.8616 High Similarity NPC268366
0.8608 High Similarity NPC48762
0.8608 High Similarity NPC244691
0.8606 High Similarity NPC470339
0.8606 High Similarity NPC85121
0.8606 High Similarity NPC329091
0.8598 High Similarity NPC77807
0.8598 High Similarity NPC478027
0.8598 High Similarity NPC14561
0.8598 High Similarity NPC5379
0.8589 High Similarity NPC474824
0.8589 High Similarity NPC470408
0.8589 High Similarity NPC474622
0.8589 High Similarity NPC182921
0.8589 High Similarity NPC474621
0.8589 High Similarity NPC107109
0.8589 High Similarity NPC218870
0.8588 High Similarity NPC298778
0.8588 High Similarity NPC478021
0.858 High Similarity NPC217781
0.8571 High Similarity NPC25361
0.8571 High Similarity NPC26386
0.8571 High Similarity NPC326520
0.8571 High Similarity NPC478020
0.8571 High Similarity NPC478022
0.8563 High Similarity NPC475161
0.8563 High Similarity NPC470694
0.8563 High Similarity NPC108767
0.8563 High Similarity NPC315772
0.8563 High Similarity NPC14030
0.8563 High Similarity NPC291957
0.8563 High Similarity NPC477860
0.8562 High Similarity NPC476463
0.8562 High Similarity NPC81835
0.8554 High Similarity NPC119224
0.8554 High Similarity NPC56085
0.8554 High Similarity NPC14353
0.8554 High Similarity NPC228785
0.8547 High Similarity NPC470454
0.8547 High Similarity NPC289147
0.8547 High Similarity NPC199533
0.8547 High Similarity NPC314020
0.8545 High Similarity NPC178976
0.8545 High Similarity NPC78103
0.8545 High Similarity NPC222689
0.8545 High Similarity NPC35598
0.8545 High Similarity NPC135222
0.8545 High Similarity NPC474010
0.8537 High Similarity NPC472048
0.8537 High Similarity NPC82592
0.8537 High Similarity NPC16082
0.8528 High Similarity NPC474534
0.8528 High Similarity NPC474533
0.8521 High Similarity NPC43319
0.8521 High Similarity NPC20216
0.8521 High Similarity NPC37870
0.8521 High Similarity NPC170245
0.8521 High Similarity NPC477835
0.8512 High Similarity NPC207690
0.8512 High Similarity NPC248638
0.8512 High Similarity NPC152659
0.8512 High Similarity NPC270837
0.8512 High Similarity NPC470898
0.8512 High Similarity NPC236521
0.8503 High Similarity NPC61010
0.8503 High Similarity NPC278052
0.8503 High Similarity NPC474186
0.8503 High Similarity NPC142252
0.8503 High Similarity NPC40491
0.8497 Intermediate Similarity NPC475233
0.8497 Intermediate Similarity NPC46958
0.8497 Intermediate Similarity NPC475246
0.8494 Intermediate Similarity NPC100123
0.8491 Intermediate Similarity NPC193703
0.8491 Intermediate Similarity NPC21599
0.8488 Intermediate Similarity NPC181523
0.8488 Intermediate Similarity NPC199357
0.8485 Intermediate Similarity NPC142339
0.8485 Intermediate Similarity NPC471787
0.8485 Intermediate Similarity NPC227062
0.8481 Intermediate Similarity NPC135524
0.848 Intermediate Similarity NPC10576
0.848 Intermediate Similarity NPC1827
0.848 Intermediate Similarity NPC241874
0.848 Intermediate Similarity NPC239440
0.848 Intermediate Similarity NPC20543
0.848 Intermediate Similarity NPC470272
0.848 Intermediate Similarity NPC246716
0.848 Intermediate Similarity NPC17219
0.8476 Intermediate Similarity NPC192189
0.8476 Intermediate Similarity NPC116850
0.8476 Intermediate Similarity NPC125487
0.8476 Intermediate Similarity NPC197188
0.8476 Intermediate Similarity NPC291510
0.8476 Intermediate Similarity NPC43872
0.8476 Intermediate Similarity NPC281703
0.8476 Intermediate Similarity NPC93552
0.8476 Intermediate Similarity NPC238672
0.8476 Intermediate Similarity NPC281477
0.8476 Intermediate Similarity NPC144801
0.8476 Intermediate Similarity NPC312482
0.8475 Intermediate Similarity NPC174486
0.8471 Intermediate Similarity NPC76647
0.8471 Intermediate Similarity NPC218226
0.8471 Intermediate Similarity NPC14662
0.8471 Intermediate Similarity NPC243877
0.8471 Intermediate Similarity NPC473094
0.8466 Intermediate Similarity NPC470569
0.8462 Intermediate Similarity NPC50960
0.8462 Intermediate Similarity NPC473286
0.8462 Intermediate Similarity NPC8070
0.8462 Intermediate Similarity NPC112981
0.8462 Intermediate Similarity NPC275780
0.8462 Intermediate Similarity NPC472049
0.8462 Intermediate Similarity NPC472450
0.8462 Intermediate Similarity NPC239752
0.8462 Intermediate Similarity NPC71390
0.8452 Intermediate Similarity NPC294965
0.8452 Intermediate Similarity NPC211107
0.8452 Intermediate Similarity NPC329760

  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 NPC107009 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8563 High Similarity NPD6232 Discontinued
0.8529 High Similarity NPD5844 Phase 1
0.8521 High Similarity NPD7473 Discontinued
0.8373 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8268 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.8253 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD4380 Phase 2
0.8176 Intermediate Similarity NPD6959 Discontinued
0.8156 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8146 Intermediate Similarity NPD8150 Discontinued
0.814 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.814 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.814 Intermediate Similarity NPD6166 Phase 2
0.8125 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8101 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD1934 Approved
0.8036 Intermediate Similarity NPD7819 Suspended
0.8036 Intermediate Similarity NPD1465 Phase 2
0.8036 Intermediate Similarity NPD2801 Approved
0.8024 Intermediate Similarity NPD7411 Suspended
0.8012 Intermediate Similarity NPD5494 Approved
0.8011 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD7075 Discontinued
0.7955 Intermediate Similarity NPD7074 Phase 3
0.7943 Intermediate Similarity NPD3818 Discontinued
0.7927 Intermediate Similarity NPD7390 Discontinued
0.7904 Intermediate Similarity NPD3226 Approved
0.7898 Intermediate Similarity NPD7054 Approved
0.7882 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.788 Intermediate Similarity NPD6535 Approved
0.788 Intermediate Similarity NPD6534 Approved
0.7879 Intermediate Similarity NPD2532 Approved
0.7879 Intermediate Similarity NPD2534 Approved
0.7879 Intermediate Similarity NPD2533 Approved
0.7879 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.787 Intermediate Similarity NPD6801 Discontinued
0.7853 Intermediate Similarity NPD7472 Approved
0.7831 Intermediate Similarity NPD7435 Discontinued
0.7829 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7824 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD8151 Discontinued
0.7809 Intermediate Similarity NPD6797 Phase 2
0.7805 Intermediate Similarity NPD6190 Approved
0.7799 Intermediate Similarity NPD230 Phase 1
0.7791 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD5402 Approved
0.7778 Intermediate Similarity NPD3817 Phase 2
0.7766 Intermediate Similarity NPD6777 Approved
0.7766 Intermediate Similarity NPD6781 Approved
0.7766 Intermediate Similarity NPD6779 Approved
0.7766 Intermediate Similarity NPD6782 Approved
0.7766 Intermediate Similarity NPD6780 Approved
0.7766 Intermediate Similarity NPD6776 Approved
0.7766 Intermediate Similarity NPD6778 Approved
0.7765 Intermediate Similarity NPD6559 Discontinued
0.7765 Intermediate Similarity NPD7251 Discontinued
0.7754 Intermediate Similarity NPD7700 Phase 2
0.7754 Intermediate Similarity NPD7699 Phase 2
0.7746 Intermediate Similarity NPD6234 Discontinued
0.774 Intermediate Similarity NPD7228 Approved
0.7736 Intermediate Similarity NPD943 Approved
0.7733 Intermediate Similarity NPD3882 Suspended
0.7692 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.768 Intermediate Similarity NPD8313 Approved
0.768 Intermediate Similarity NPD8312 Approved
0.7661 Intermediate Similarity NPD37 Approved
0.7634 Intermediate Similarity NPD6212 Phase 3
0.7634 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD6213 Phase 3
0.763 Intermediate Similarity NPD4965 Approved
0.763 Intermediate Similarity NPD4967 Phase 2
0.763 Intermediate Similarity NPD4966 Approved
0.7624 Intermediate Similarity NPD7808 Phase 3
0.7607 Intermediate Similarity NPD5405 Approved
0.7607 Intermediate Similarity NPD5406 Approved
0.7607 Intermediate Similarity NPD5404 Approved
0.7607 Intermediate Similarity NPD2935 Discontinued
0.7607 Intermediate Similarity NPD5408 Approved
0.7605 Intermediate Similarity NPD1511 Approved
0.7604 Intermediate Similarity NPD8319 Approved
0.7604 Intermediate Similarity NPD8320 Phase 1
0.7598 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.759 Intermediate Similarity NPD7874 Approved
0.7552 Intermediate Similarity NPD7697 Approved
0.7552 Intermediate Similarity NPD7696 Phase 3
0.7552 Intermediate Similarity NPD7698 Approved
0.7546 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7544 Intermediate Similarity NPD6599 Discontinued
0.7515 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD1512 Approved
0.7513 Intermediate Similarity NPD7870 Phase 2
0.7513 Intermediate Similarity NPD7871 Phase 2
0.7487 Intermediate Similarity NPD7701 Phase 2
0.7486 Intermediate Similarity NPD3749 Approved
0.7456 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7456 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD2346 Discontinued
0.7444 Intermediate Similarity NPD3751 Discontinued
0.7429 Intermediate Similarity NPD7768 Phase 2
0.7416 Intermediate Similarity NPD5711 Approved
0.7416 Intermediate Similarity NPD5710 Approved
0.741 Intermediate Similarity NPD1549 Phase 2
0.7409 Intermediate Similarity NPD6823 Phase 2
0.7396 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD6799 Approved
0.7384 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD7801 Approved
0.7374 Intermediate Similarity NPD7783 Phase 2
0.7368 Intermediate Similarity NPD5403 Approved
0.7366 Intermediate Similarity NPD8434 Phase 2
0.7365 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD1247 Approved
0.7349 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD1510 Phase 2
0.7321 Intermediate Similarity NPD8166 Discontinued
0.7321 Intermediate Similarity NPD4628 Phase 3
0.7321 Intermediate Similarity NPD3750 Approved
0.7317 Intermediate Similarity NPD1607 Approved
0.7296 Intermediate Similarity NPD1470 Approved
0.7296 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD7240 Approved
0.7267 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7263 Intermediate Similarity NPD7199 Phase 2
0.7251 Intermediate Similarity NPD5401 Approved
0.7246 Intermediate Similarity NPD7266 Discontinued
0.7222 Intermediate Similarity NPD3787 Discontinued
0.722 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7215 Intermediate Similarity NPD9269 Phase 2
0.7195 Intermediate Similarity NPD1240 Approved
0.7189 Intermediate Similarity NPD7685 Pre-registration
0.7186 Intermediate Similarity NPD2796 Approved
0.7184 Intermediate Similarity NPD7458 Discontinued
0.7151 Intermediate Similarity NPD919 Approved
0.7135 Intermediate Similarity NPD5953 Discontinued
0.7126 Intermediate Similarity NPD1653 Approved
0.7118 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7088 Intermediate Similarity NPD3926 Phase 2
0.7088 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD1551 Phase 2
0.7077 Intermediate Similarity NPD8285 Discontinued
0.7073 Intermediate Similarity NPD3764 Approved
0.7069 Intermediate Similarity NPD920 Approved
0.7062 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD2800 Approved
0.7052 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD1201 Approved
0.7027 Intermediate Similarity NPD7286 Phase 2
0.7024 Intermediate Similarity NPD2799 Discontinued
0.7024 Intermediate Similarity NPD3748 Approved
0.7018 Intermediate Similarity NPD7003 Approved
0.7018 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.699 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6988 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6988 Remote Similarity NPD1613 Approved
0.6978 Remote Similarity NPD8127 Discontinued
0.6962 Remote Similarity NPD9268 Approved
0.6946 Remote Similarity NPD447 Suspended
0.6914 Remote Similarity NPD6273 Approved
0.6909 Remote Similarity NPD3027 Phase 3
0.6905 Remote Similarity NPD6651 Approved
0.6897 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6887 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6887 Remote Similarity NPD8059 Phase 3
0.6882 Remote Similarity NPD6100 Approved
0.6882 Remote Similarity NPD6099 Approved
0.6868 Remote Similarity NPD5537 Clinical (unspecified phase)
0.6867 Remote Similarity NPD2313 Discontinued
0.686 Remote Similarity NPD1243 Approved
0.6857 Remote Similarity NPD642 Clinical (unspecified phase)
0.685 Remote Similarity NPD7680 Approved
0.6848 Remote Similarity NPD7229 Phase 3
0.6839 Remote Similarity NPD3300 Phase 2
0.6833 Remote Similarity NPD8455 Phase 2
0.6811 Remote Similarity NPD5242 Approved
0.6807 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6806 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6798 Remote Similarity NPD3455 Phase 2
0.6796 Remote Similarity NPD5353 Approved
0.6791 Remote Similarity NPD7177 Discontinued
0.6791 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6788 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6784 Remote Similarity NPD2438 Suspended
0.6768 Remote Similarity NPD1164 Approved
0.6766 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6766 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6763 Remote Similarity NPD6674 Discontinued
0.6753 Remote Similarity NPD8361 Approved
0.6753 Remote Similarity NPD8360 Approved
0.6749 Remote Similarity NPD7584 Approved
0.6747 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6746 Remote Similarity NPD1933 Approved
0.6744 Remote Similarity NPD2344 Approved
0.6743 Remote Similarity NPD643 Clinical (unspecified phase)
0.6702 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6701 Remote Similarity NPD4360 Phase 2
0.6701 Remote Similarity NPD4363 Phase 3

  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