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  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC175376

*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 = 1778.3 nM PMID[491772]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PMID[491772]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 12589.3 nM PMID[491772]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[491772]
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 25118.9 nM PMID[491772]
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Potency = 35481.3 nM PMID[491772]
NPT60 Individual Protein Lysosomal alpha-glucosidase Homo sapiens Potency = 35481.3 nM PMID[491772]
NPT4178 Individual Protein M1-family aminopeptidase Plasmodium falciparum 3D7 IC50 = 40020.0 nM PMID[491772]
NPT61 Individual Protein Beta-glucocerebrosidase Homo sapiens Potency n.a. 31622.8 nM PMID[491772]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 79432.8 nM PMID[491772]
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 6309.6 nM PMID[491772]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 10000.0 nM PMID[491772]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 26854.5 nM PMID[491772]
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Potency n.a. 35481.3 nM PMID[491772]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 14581.0 nM PMID[491772]
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency n.a. 12589.3 nM PMID[491772]
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency n.a. 11220.2 nM PMID[491772]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 12589.3 nM PMID[491772]
NPT105 Individual Protein Muscleblind-like protein 1 Homo sapiens Potency n.a. 22387.2 nM PMID[491772]
NPT536 Uncleic Acid microRNA 21 Homo sapiens Potency = 14689.2 nM PMID[491772]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PMID[491772]
NPT864 Individual Protein Lethal(3)malignant brain tumor-like protein 1 Homo sapiens Potency = 25118.9 nM PMID[491772]
NPT2 Others Unspecified Potency n.a. 12589.3 nM PMID[491772]
NPT21702 PROTEIN-PROTEIN INTERACTION Importin subunit beta-1/Snurportin-1 Homo sapiens Potency n.a. 112201.8 nM PMID[491772]
NPT20798 PROTEIN COMPLEX GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 Homo sapiens Potency n.a. 23109.3 nM PMID[491772]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 44668.4 nM PMID[491772]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 14715.7 nM PMID[491772]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 39810.7 nM PMID[491772]
NPT25197 PROTEIN COMPLEX Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein Homo sapiens EC50 > 53000.0 nM PMID[491772]
NPT25197 PROTEIN COMPLEX Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein Homo sapiens IC50 > 47100.0 nM PMID[491772]

☑ 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 NPC175376 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
0.8866 High Similarity NPC24122
0.8652 High Similarity NPC307163
0.7849 Intermediate Similarity NPC471895
0.7766 Intermediate Similarity NPC470794
0.7609 Intermediate Similarity NPC8981
0.7527 Intermediate Similarity NPC195713
0.7167 Intermediate Similarity NPC475082
0.7129 Intermediate Similarity NPC470797
0.6789 Remote Similarity NPC472171
0.6739 Remote Similarity NPC105991
0.6727 Remote Similarity NPC472172
0.6636 Remote Similarity NPC173019
0.6598 Remote Similarity NPC36342
0.6598 Remote Similarity NPC2785
0.6598 Remote Similarity NPC285470
0.6531 Remote Similarity NPC300205
0.6512 Remote Similarity NPC130655
0.6495 Remote Similarity NPC245966
0.6465 Remote Similarity NPC164086
0.6465 Remote Similarity NPC71664
0.6465 Remote Similarity NPC190567
0.6429 Remote Similarity NPC299367
0.64 Remote Similarity NPC12936
0.64 Remote Similarity NPC273033
0.64 Remote Similarity NPC145053
0.6387 Remote Similarity NPC32356
0.6372 Remote Similarity NPC472170
0.6275 Remote Similarity NPC472169
0.6275 Remote Similarity NPC273758
0.625 Remote Similarity NPC221877
0.6216 Remote Similarity NPC120203
0.619 Remote Similarity NPC69057
0.6106 Remote Similarity NPC11466
0.6095 Remote Similarity NPC307
0.6095 Remote Similarity NPC148231
0.6095 Remote Similarity NPC160339
0.6082 Remote Similarity NPC285679
0.6082 Remote Similarity NPC327330
0.6078 Remote Similarity NPC73978
0.6075 Remote Similarity NPC113307
0.604 Remote Similarity NPC139901
0.604 Remote Similarity NPC151405
0.6038 Remote Similarity NPC43945
0.6019 Remote Similarity NPC166487
0.6019 Remote Similarity NPC277277
0.5981 Remote Similarity NPC157778
0.5981 Remote Similarity NPC267262
0.598 Remote Similarity NPC95868
0.5979 Remote Similarity NPC470796
0.5979 Remote Similarity NPC74458
0.5962 Remote Similarity NPC324624
0.5962 Remote Similarity NPC197581
0.5962 Remote Similarity NPC39600
0.5962 Remote Similarity NPC215008
0.5926 Remote Similarity NPC2751
0.5926 Remote Similarity NPC418308
0.5922 Remote Similarity NPC100039
0.5914 Remote Similarity NPC22627
0.5872 Remote Similarity NPC173413
0.5872 Remote Similarity NPC19256
0.5856 Remote Similarity NPC289883
0.5856 Remote Similarity NPC300455
0.5849 Remote Similarity NPC252067
0.5841 Remote Similarity NPC474934
0.5833 Remote Similarity NPC473345
0.5825 Remote Similarity NPC17408
0.5825 Remote Similarity NPC285716
0.5818 Remote Similarity NPC133461
0.5818 Remote Similarity NPC284475
0.5784 Remote Similarity NPC76455
0.5784 Remote Similarity NPC137847
0.5773 Remote Similarity NPC98880
0.5769 Remote Similarity NPC471376
0.5766 Remote Similarity NPC188844
0.5766 Remote Similarity NPC155232
0.5766 Remote Similarity NPC59677
0.5766 Remote Similarity NPC1682
0.5766 Remote Similarity NPC153885
0.5743 Remote Similarity NPC78500
0.5727 Remote Similarity NPC58872
0.5714 Remote Similarity NPC475086
0.5714 Remote Similarity NPC238219
0.5714 Remote Similarity NPC291070
0.5714 Remote Similarity NPC246757
0.5714 Remote Similarity NPC470795
0.5714 Remote Similarity NPC95289
0.5702 Remote Similarity NPC190955
0.5688 Remote Similarity NPC153308
0.5686 Remote Similarity NPC329318
0.5686 Remote Similarity NPC9796
0.567 Remote Similarity NPC311343
0.5664 Remote Similarity NPC472880
0.5664 Remote Similarity NPC260233
0.566 Remote Similarity NPC149263
0.5652 Remote Similarity NPC49994
0.5641 Remote Similarity NPC475115
0.5636 Remote Similarity NPC325709
0.5631 Remote Similarity NPC103488
0.5625 Remote Similarity NPC323420
0.5614 Remote Similarity NPC219573
0.5614 Remote Similarity NPC185208

  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 NPC175376 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
0.7411 Intermediate Similarity NPD1246 Approved
0.7391 Intermediate Similarity NPD1245 Approved
0.7383 Intermediate Similarity NPD745 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3355 Approved
0.7 Intermediate Similarity NPD183 Approved
0.7 Intermediate Similarity NPD3356 Approved
0.6949 Remote Similarity NPD446 Clinical (unspecified phase)
0.6814 Remote Similarity NPD5278 Discontinued
0.6783 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6724 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6574 Remote Similarity NPD1672 Phase 2
0.6415 Remote Similarity NPD1007 Discontinued
0.64 Remote Similarity NPD942 Approved
0.6239 Remote Similarity NPD1317 Discontinued
0.6218 Remote Similarity NPD5277 Phase 2
0.6172 Remote Similarity NPD4100 Approved
0.6172 Remote Similarity NPD4099 Approved
0.6115 Remote Similarity NPD1518 Clinical (unspecified phase)
0.608 Remote Similarity NPD2345 Approved
0.6038 Remote Similarity NPD650 Approved
0.6038 Remote Similarity NPD506 Clinical (unspecified phase)
0.6015 Remote Similarity NPD4680 Discontinued
0.598 Remote Similarity NPD1507 Clinical (unspecified phase)
0.597 Remote Similarity NPD1588 Clinical (unspecified phase)
0.5909 Remote Similarity NPD1508 Approved
0.5893 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5818 Remote Similarity NPD7609 Phase 3
0.5814 Remote Similarity NPD1877 Discontinued
0.5766 Remote Similarity NPD7631 Approved
0.5752 Remote Similarity NPD1843 Approved
0.5714 Remote Similarity NPD2347 Approved
0.5704 Remote Similarity NPD5422 Clinical (unspecified phase)
0.5664 Remote Similarity NPD9260 Approved
0.5652 Remote Similarity NPD5004 Approved
0.5641 Remote Similarity NPD2196 Discontinued

  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