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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  Natural Product: NPC254833

*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
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 7943.3 nM PMID[468870]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency = 7943.3 nM PMID[468871]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 2511.9 nM PMID[468871]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 2511.9 nM PMID[468870]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 14125.4 nM PMID[468870]
NPT537 Individual Protein Ras-related protein Rab-9A Homo sapiens Potency = 91999.7 nM PMID[468872]
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 12589.3 nM PMID[468870]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 6309.6 nM PMID[468873]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 15848.9 nM PMID[468871]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 7943.3 nM PMID[468871]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 19952.6 nM PMID[468870]
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus Potency = 5011.9 nM PMID[468870]
NPT1119 Individual Protein Arachidonate 12-lipoxygenase Homo sapiens Potency = 2818.4 nM PMID[468871]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 12589.3 nM PMID[468871]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 12559.4 nM PMID[468870]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 15848.9 nM PMID[468873]
NPT45 Individual Protein Ubiquitin carboxyl-terminal hydrolase 2 Homo sapiens Potency = 31622.8 nM PMID[468871]
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 11220.2 nM PMID[468870]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 22387.2 nM PMID[468870]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 3162.3 nM PMID[468870]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 25118.9 nM PMID[468871]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 125.9 nM PMID[468873]
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Potency = 11220.2 nM PMID[468870]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 19952.6 nM PMID[468871]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 1000.0 nM PMID[468871]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 100.0 nM PMID[468871]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 25118.9 nM PMID[468873]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 39810.7 nM PMID[468871]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 1584.9 nM PMID[468873]
NPT10 Individual Protein Geminin Homo sapiens Potency = 7079.5 nM PMID[468870]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 12589.3 nM PMID[468871]
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 794.3 nM PMID[468870]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 3662.6 nM PMID[468872]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 1258.9 nM PMID[468870]
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency n.a. 28183.8 nM PMID[468872]
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency n.a. 1835.5 nM PMID[468872]
NPT1623 Individual Protein DNA polymerase III Bacillus subtilis (strain 168) Potency n.a. 11917.3 nM PMID[468872]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 794.3 nM PMID[468872]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 3981.1 nM PMID[468870]
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency n.a. 4775.5 nM PMID[468872]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 31622.8 nM PMID[468872]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 3162.3 nM PMID[468871]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 20587.8 nM PMID[468872]
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency n.a. 15848.9 nM PMID[468872]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens AC50 = 12589.25 nM PMID[468871]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens AC50 = 15848.93 nM PMID[468871]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 25118.86 nM PMID[468871]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens AC50 = 39810.72 nM PMID[468871]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 35481.3 nM PMID[468872]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 22387.2 nM PMID[468872]
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency n.a. 1683.4 nM PMID[468872]
NPT71 Cell Line HEK293 Homo sapiens Potency n.a. 14068.4 nM PMID[468872]
NPT519 Cell Line SH-SY5Y Homo sapiens Potency n.a. 35481.3 nM PMID[468872]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 89125.1 nM PMID[468872]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 31622.8 nM PMID[468872]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 33498.3 nM PMID[468875]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 18837.5 nM PMID[468875]
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency n.a. 21331.3 nM PMID[468872]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 17782.8 nM PMID[468870]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 26832.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 33491.5 nM PubChem BioAssay data set
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 10000.0 nM PMID[468870]
NPT2 Others Unspecified Potency = 19952.6 nM PMID[468870]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 12589.3 nM PMID[468870]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 12995.3 nM PMID[468872]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 1258.9 nM PMID[468870]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 158.5 nM PMID[468870]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 5011.9 nM PMID[468870]
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 84921.4 nM PMID[468870]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 631.0 nM PMID[468871]
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 18492.7 nM PMID[468872]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 3981.1 nM PMID[468870]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 14125.4 nM PMID[468870]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 28.2 nM PMID[468871]
NPT96 Individual Protein Thrombopoietin Homo sapiens Potency = 5011.9 nM PMID[468871]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency = 14125.4 nM PMID[468870]
NPT2 Others Unspecified Potency = 35481.3 nM PMID[468870]
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency n.a. 23778.1 nM PMID[468872]
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency n.a. 25118.9 nM PMID[468870]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 9466.2 nM PMID[468872]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 13115.4 nM PMID[468870]
NPT2 Others Unspecified Potency n.a. 29092.9 nM PMID[468872]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency n.a. 2238.7 nM PMID[468870]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 16511.3 nM PMID[468870]
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency n.a. 30131.3 nM PMID[468872]
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency n.a. 15848.9 nM PMID[468870]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 751.9 nM PMID[468872]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 1778.3 nM PMID[468870]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 12589.3 nM PMID[468872]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 26679.5 nM PMID[468870]
NPT9 Individual Protein DNA polymerase eta Homo sapiens Potency n.a. 3162.3 nM PMID[468870]
NPT98 Individual Protein HERG Homo sapiens Potency n.a. 35481.3 nM PMID[468870]
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency n.a. 15003.0 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 791.1 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 1578.5 nM PMID[468871]
NPT2 Others Unspecified Potency n.a. 1578.5 nM PMID[468873]
NPT2 Others Unspecified Potency n.a. 14125.4 nM PMID[468870]
NPT2 Others Unspecified Potency n.a. 1578.5 nM PMID[468874]
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency n.a. 29092.9 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 14068.4 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 35338.3 nM PMID[468875]
NPT2 Others Unspecified Potency n.a. 18356.4 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 8199.5 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 7079.5 nM PMID[468872]
NPT2 Others Unspecified Potency n.a. 1578.5 nM PMID[468875]
NPT2 Others Unspecified Potency n.a. 6309.6 nM PMID[468872]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 8.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 4.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 2.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 64.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 32.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 1024.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 128.0 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 0.06 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 0.03 ug.mL-1 PMID[468877]
NPT24842 SINGLE PROTEIN Acriflavine resistance protein B Escherichia coli (strain K12) MIC = 16.0 ug.mL-1 PMID[468877]
NPT2 Others Unspecified Potency n.a. 14960.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 8412.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 23710.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30106.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10590.9 nM PubChem BioAssay data set

☑ 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 NPC254833 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC228343
0.9604 High Similarity NPC239291
0.9505 High Similarity NPC471511
0.9346 High Similarity NPC120280
0.9333 High Similarity NPC174096
0.9333 High Similarity NPC120982
0.9333 High Similarity NPC147634
0.9333 High Similarity NPC226401
0.9333 High Similarity NPC79793
0.932 High Similarity NPC477814
0.9245 High Similarity NPC179002
0.9245 High Similarity NPC187583
0.9245 High Similarity NPC257430
0.9238 High Similarity NPC55617
0.9238 High Similarity NPC62258
0.9216 High Similarity NPC196479
0.9208 High Similarity NPC223393
0.9126 High Similarity NPC120719
0.9065 High Similarity NPC297657
0.9018 High Similarity NPC117780
0.9018 High Similarity NPC242885
0.9018 High Similarity NPC227217
0.9018 High Similarity NPC95614
0.9018 High Similarity NPC232316
0.9018 High Similarity NPC165133
0.9018 High Similarity NPC56214
0.901 High Similarity NPC109955
0.8962 High Similarity NPC233835
0.8929 High Similarity NPC281298
0.8929 High Similarity NPC310338
0.8919 High Similarity NPC200988
0.8919 High Similarity NPC175799
0.8919 High Similarity NPC145023
0.8919 High Similarity NPC610
0.8911 High Similarity NPC132271
0.8911 High Similarity NPC82664
0.8911 High Similarity NPC292730
0.8911 High Similarity NPC473388
0.8911 High Similarity NPC216520
0.8899 High Similarity NPC471485
0.8889 High Similarity NPC268032
0.886 High Similarity NPC160380
0.886 High Similarity NPC38996
0.885 High Similarity NPC475245
0.8839 High Similarity NPC86198
0.8839 High Similarity NPC144343
0.8839 High Similarity NPC470626
0.8812 High Similarity NPC107522
0.8812 High Similarity NPC26244
0.8812 High Similarity NPC274678
0.8807 High Similarity NPC471179
0.8785 High Similarity NPC11554
0.8783 High Similarity NPC85488
0.8762 High Similarity NPC323810
0.8761 High Similarity NPC70084
0.8761 High Similarity NPC470215
0.8761 High Similarity NPC109371
0.8761 High Similarity NPC217174
0.8761 High Similarity NPC470214
0.875 High Similarity NPC293619
0.875 High Similarity NPC277588
0.875 High Similarity NPC16030
0.875 High Similarity NPC110764
0.8739 High Similarity NPC472893
0.8738 High Similarity NPC92730
0.8713 High Similarity NPC76938
0.8713 High Similarity NPC151715
0.8707 High Similarity NPC317769
0.8707 High Similarity NPC280704
0.8707 High Similarity NPC31344
0.8696 High Similarity NPC237667
0.8661 High Similarity NPC277394
0.8661 High Similarity NPC299252
0.8661 High Similarity NPC61062
0.8641 High Similarity NPC225464
0.8636 High Similarity NPC51698
0.8627 High Similarity NPC32714
0.8611 High Similarity NPC58427
0.8611 High Similarity NPC114392
0.8611 High Similarity NPC105727
0.8611 High Similarity NPC34864
0.8609 High Similarity NPC98305
0.8609 High Similarity NPC24125
0.8609 High Similarity NPC207613
0.8596 High Similarity NPC191866
0.8585 High Similarity NPC12278
0.8585 High Similarity NPC52087
0.8584 High Similarity NPC278652
0.8559 High Similarity NPC29008
0.8559 High Similarity NPC9067
0.8559 High Similarity NPC317869
0.8559 High Similarity NPC266705
0.8559 High Similarity NPC228771
0.8559 High Similarity NPC148627
0.8558 High Similarity NPC131587
0.8547 High Similarity NPC473451
0.8547 High Similarity NPC53567
0.8534 High Similarity NPC324571
0.8534 High Similarity NPC470212
0.8534 High Similarity NPC39029
0.8534 High Similarity NPC54872
0.8534 High Similarity NPC343720
0.8534 High Similarity NPC312675
0.8534 High Similarity NPC473853
0.8534 High Similarity NPC262156
0.8534 High Similarity NPC113865
0.8534 High Similarity NPC184651
0.8522 High Similarity NPC265454
0.8522 High Similarity NPC34634
0.8519 High Similarity NPC176527
0.8515 High Similarity NPC45040
0.8515 High Similarity NPC304541
0.8509 High Similarity NPC474040
0.8505 High Similarity NPC138942
0.8491 Intermediate Similarity NPC168829
0.8487 Intermediate Similarity NPC274356
0.8476 Intermediate Similarity NPC294741
0.8475 Intermediate Similarity NPC257682
0.8475 Intermediate Similarity NPC146355
0.8475 Intermediate Similarity NPC131747
0.8462 Intermediate Similarity NPC32674
0.8455 Intermediate Similarity NPC44732
0.8448 Intermediate Similarity NPC470848
0.8448 Intermediate Similarity NPC470849
0.8435 Intermediate Similarity NPC141791
0.8435 Intermediate Similarity NPC176893
0.8435 Intermediate Similarity NPC268572
0.8435 Intermediate Similarity NPC263386
0.8431 Intermediate Similarity NPC162314
0.8431 Intermediate Similarity NPC306884
0.8431 Intermediate Similarity NPC210497
0.8431 Intermediate Similarity NPC94139
0.8431 Intermediate Similarity NPC3358
0.8431 Intermediate Similarity NPC147284
0.8426 Intermediate Similarity NPC271274
0.8421 Intermediate Similarity NPC86947
0.8417 Intermediate Similarity NPC165045
0.8417 Intermediate Similarity NPC5428
0.8417 Intermediate Similarity NPC118533
0.8417 Intermediate Similarity NPC127587
0.8416 Intermediate Similarity NPC192
0.8411 Intermediate Similarity NPC79672
0.8411 Intermediate Similarity NPC288411
0.8396 Intermediate Similarity NPC91461
0.8396 Intermediate Similarity NPC12221
0.8396 Intermediate Similarity NPC7686
0.8396 Intermediate Similarity NPC40258
0.8393 Intermediate Similarity NPC165106
0.839 Intermediate Similarity NPC471693
0.839 Intermediate Similarity NPC136319
0.8381 Intermediate Similarity NPC132078
0.8381 Intermediate Similarity NPC216468
0.8381 Intermediate Similarity NPC51333
0.8381 Intermediate Similarity NPC78119
0.8378 Intermediate Similarity NPC308689
0.8378 Intermediate Similarity NPC95716
0.8364 Intermediate Similarity NPC58865
0.8362 Intermediate Similarity NPC472071
0.835 Intermediate Similarity NPC27323
0.835 Intermediate Similarity NPC316301
0.835 Intermediate Similarity NPC128062
0.8349 Intermediate Similarity NPC320439
0.8349 Intermediate Similarity NPC151477
0.8348 Intermediate Similarity NPC122009
0.8347 Intermediate Similarity NPC184733
0.8347 Intermediate Similarity NPC45774
0.8347 Intermediate Similarity NPC307050
0.8347 Intermediate Similarity NPC11258
0.8347 Intermediate Similarity NPC128208
0.8347 Intermediate Similarity NPC277458
0.8347 Intermediate Similarity NPC21867
0.8347 Intermediate Similarity NPC129570
0.8347 Intermediate Similarity NPC282703
0.8333 Intermediate Similarity NPC76451
0.8319 Intermediate Similarity NPC224342
0.8319 Intermediate Similarity NPC12656
0.8318 Intermediate Similarity NPC477802
0.8318 Intermediate Similarity NPC477801
0.8317 Intermediate Similarity NPC242240
0.8317 Intermediate Similarity NPC318325
0.8317 Intermediate Similarity NPC258219
0.8317 Intermediate Similarity NPC280347
0.8317 Intermediate Similarity NPC123273
0.8317 Intermediate Similarity NPC177420
0.8305 Intermediate Similarity NPC86900
0.8305 Intermediate Similarity NPC321402
0.8305 Intermediate Similarity NPC471794
0.8305 Intermediate Similarity NPC30462
0.8304 Intermediate Similarity NPC43525
0.8304 Intermediate Similarity NPC46940
0.8302 Intermediate Similarity NPC213730
0.8302 Intermediate Similarity NPC72729
0.8291 Intermediate Similarity NPC470414
0.8288 Intermediate Similarity NPC222084
0.8288 Intermediate Similarity NPC296683
0.8288 Intermediate Similarity NPC13482
0.8286 Intermediate Similarity NPC77492
0.8286 Intermediate Similarity NPC79241
0.8286 Intermediate Similarity NPC6597
0.8279 Intermediate Similarity NPC475875

  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 NPC254833 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 NPD3022 Approved
1.0 High Similarity NPD3021 Approved
0.9109 High Similarity NPD3020 Approved
0.8812 High Similarity NPD2859 Approved
0.8812 High Similarity NPD2860 Approved
0.8713 High Similarity NPD2933 Approved
0.8713 High Similarity NPD2934 Approved
0.8393 Intermediate Similarity NPD5283 Phase 1
0.835 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.8214 Intermediate Similarity NPD228 Approved
0.819 Intermediate Similarity NPD288 Approved
0.8095 Intermediate Similarity NPD844 Approved
0.7984 Intermediate Similarity NPD3027 Phase 3
0.7982 Intermediate Similarity NPD9377 Approved
0.7982 Intermediate Similarity NPD7635 Approved
0.7982 Intermediate Similarity NPD9379 Approved
0.7963 Intermediate Similarity NPD1242 Phase 1
0.7963 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7951 Intermediate Similarity NPD3055 Approved
0.7951 Intermediate Similarity NPD3053 Approved
0.7934 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD3092 Approved
0.7913 Intermediate Similarity NPD2234 Approved
0.7913 Intermediate Similarity NPD2228 Approved
0.7913 Intermediate Similarity NPD2229 Approved
0.7905 Intermediate Similarity NPD845 Approved
0.7881 Intermediate Similarity NPD3091 Approved
0.7876 Intermediate Similarity NPD4750 Phase 3
0.7876 Intermediate Similarity NPD1792 Phase 2
0.7869 Intermediate Similarity NPD5311 Approved
0.7869 Intermediate Similarity NPD5310 Approved
0.7822 Intermediate Similarity NPD111 Approved
0.7815 Intermediate Similarity NPD4093 Discontinued
0.7807 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7805 Intermediate Similarity NPD3094 Phase 2
0.7798 Intermediate Similarity NPD3028 Approved
0.7787 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7768 Intermediate Similarity NPD1444 Approved
0.7768 Intermediate Similarity NPD1445 Approved
0.7757 Intermediate Similarity NPD1809 Phase 2
0.775 Intermediate Similarity NPD2932 Approved
0.775 Intermediate Similarity NPD4059 Approved
0.775 Intermediate Similarity NPD3019 Approved
0.7727 Intermediate Similarity NPD940 Approved
0.7727 Intermediate Similarity NPD846 Approved
0.7699 Intermediate Similarity NPD2342 Discontinued
0.7656 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7656 Intermediate Similarity NPD3620 Phase 2
0.7619 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD3095 Discontinued
0.7561 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.752 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD4060 Phase 1
0.7519 Intermediate Similarity NPD3062 Approved
0.7519 Intermediate Similarity NPD3059 Approved
0.7519 Intermediate Similarity NPD3061 Approved
0.746 Intermediate Similarity NPD257 Approved
0.746 Intermediate Similarity NPD258 Approved
0.7459 Intermediate Similarity NPD9384 Approved
0.7459 Intermediate Similarity NPD9381 Approved
0.7459 Intermediate Similarity NPD1751 Approved
0.7459 Intermediate Similarity NPD2286 Discontinued
0.744 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD5304 Approved
0.7438 Intermediate Similarity NPD5303 Approved
0.7407 Intermediate Similarity NPD8166 Discontinued
0.7405 Intermediate Similarity NPD5314 Approved
0.7385 Intermediate Similarity NPD943 Approved
0.7385 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD1613 Approved
0.7368 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.736 Intermediate Similarity NPD9622 Approved
0.7355 Intermediate Similarity NPD5536 Phase 2
0.7339 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD6671 Approved
0.7333 Intermediate Similarity NPD7157 Approved
0.7328 Intermediate Similarity NPD2684 Approved
0.7317 Intermediate Similarity NPD4589 Approved
0.7317 Intermediate Similarity NPD5238 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7313 Intermediate Similarity NPD7266 Discontinued
0.7288 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD7095 Approved
0.7273 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD2861 Phase 2
0.7266 Intermediate Similarity NPD5736 Approved
0.7258 Intermediate Similarity NPD3026 Approved
0.7258 Intermediate Similarity NPD3023 Approved
0.7252 Intermediate Similarity NPD826 Approved
0.7252 Intermediate Similarity NPD825 Approved
0.7252 Intermediate Similarity NPD1558 Phase 1
0.7236 Intermediate Similarity NPD3024 Approved
0.7236 Intermediate Similarity NPD3025 Approved
0.7231 Intermediate Similarity NPD5111 Phase 2
0.7231 Intermediate Similarity NPD5109 Approved
0.7231 Intermediate Similarity NPD5110 Phase 2
0.7227 Intermediate Similarity NPD7843 Approved
0.7209 Intermediate Similarity NPD4908 Phase 1
0.7188 Intermediate Similarity NPD2194 Approved
0.7188 Intermediate Similarity NPD9621 Approved
0.7188 Intermediate Similarity NPD9619 Approved
0.7188 Intermediate Similarity NPD9620 Approved
0.7188 Intermediate Similarity NPD6584 Phase 3
0.7188 Intermediate Similarity NPD2195 Approved
0.7177 Intermediate Similarity NPD2667 Approved
0.7177 Intermediate Similarity NPD2668 Approved
0.7176 Intermediate Similarity NPD2674 Phase 3
0.7174 Intermediate Similarity NPD2422 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD5156 Approved
0.7154 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD5155 Approved
0.7143 Intermediate Similarity NPD2232 Approved
0.7143 Intermediate Similarity NPD2230 Approved
0.7143 Intermediate Similarity NPD2233 Approved
0.7132 Intermediate Similarity NPD3637 Approved
0.7132 Intermediate Similarity NPD3636 Approved
0.7132 Intermediate Similarity NPD3635 Approved
0.7132 Intermediate Similarity NPD9569 Approved
0.713 Intermediate Similarity NPD9608 Approved
0.713 Intermediate Similarity NPD9610 Approved
0.7122 Intermediate Similarity NPD2421 Approved
0.7122 Intermediate Similarity NPD2420 Approved
0.7119 Intermediate Similarity NPD5451 Approved
0.7107 Intermediate Similarity NPD497 Approved
0.7107 Intermediate Similarity NPD1791 Approved
0.7107 Intermediate Similarity NPD475 Phase 2
0.7107 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD1793 Approved
0.7099 Intermediate Similarity NPD598 Approved
0.7099 Intermediate Similarity NPD601 Approved
0.7099 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD3144 Approved
0.7099 Intermediate Similarity NPD3145 Approved
0.7099 Intermediate Similarity NPD597 Approved
0.7097 Intermediate Similarity NPD1357 Approved
0.7087 Intermediate Similarity NPD2983 Phase 2
0.7087 Intermediate Similarity NPD2982 Phase 2
0.7087 Intermediate Similarity NPD4659 Approved
0.7083 Intermediate Similarity NPD5535 Approved
0.7077 Intermediate Similarity NPD2605 Approved
0.7077 Intermediate Similarity NPD2606 Approved
0.7071 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD274 Approved
0.7068 Intermediate Similarity NPD275 Approved
0.7063 Intermediate Similarity NPD1610 Phase 2
0.7054 Intermediate Similarity NPD4624 Approved
0.705 Intermediate Similarity NPD3845 Phase 1
0.7045 Intermediate Similarity NPD259 Phase 1
0.7045 Intermediate Similarity NPD6663 Approved
0.7045 Intermediate Similarity NPD1136 Approved
0.7045 Intermediate Similarity NPD1132 Approved
0.7045 Intermediate Similarity NPD1130 Approved
0.7043 Intermediate Similarity NPD9500 Approved
0.7043 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD4626 Approved
0.7031 Intermediate Similarity NPD1283 Approved
0.7025 Intermediate Similarity NPD495 Approved
0.7025 Intermediate Similarity NPD498 Approved
0.7025 Intermediate Similarity NPD496 Approved
0.7015 Intermediate Similarity NPD823 Approved
0.7015 Intermediate Similarity NPD817 Approved
0.7009 Intermediate Similarity NPD968 Approved
0.7008 Intermediate Similarity NPD2981 Phase 2
0.7 Intermediate Similarity NPD3018 Phase 2
0.6992 Remote Similarity NPD6346 Approved
0.6984 Remote Similarity NPD3847 Discontinued
0.6977 Remote Similarity NPD4104 Clinical (unspecified phase)
0.6977 Remote Similarity NPD4103 Phase 2
0.6963 Remote Similarity NPD6896 Approved
0.6963 Remote Similarity NPD6895 Approved
0.696 Remote Similarity NPD1651 Approved
0.6957 Remote Similarity NPD3060 Approved
0.6953 Remote Similarity NPD6583 Phase 3
0.6953 Remote Similarity NPD6582 Phase 2
0.6953 Remote Similarity NPD1669 Approved
0.6953 Remote Similarity NPD4749 Approved
0.695 Remote Similarity NPD3645 Discontinued
0.695 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6947 Remote Similarity NPD3594 Approved
0.6947 Remote Similarity NPD3595 Approved
0.6944 Remote Similarity NPD9094 Approved
0.694 Remote Similarity NPD5735 Approved
0.694 Remote Similarity NPD6355 Discontinued
0.694 Remote Similarity NPD555 Phase 2
0.6929 Remote Similarity NPD3705 Approved
0.6929 Remote Similarity NPD1201 Approved
0.6923 Remote Similarity NPD1969 Clinical (unspecified phase)
0.6923 Remote Similarity NPD1972 Approved
0.6923 Remote Similarity NPD1973 Approved
0.6911 Remote Similarity NPD709 Approved
0.6906 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6906 Remote Similarity NPD6331 Phase 2
0.6906 Remote Similarity NPD4110 Phase 3
0.6905 Remote Similarity NPD6516 Phase 2
0.6905 Remote Similarity NPD5846 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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

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

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