Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

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

  Natural Product: NPC121215

*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
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki > 100000.0 nM PMID[485659]
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki > 100000.0 nM PMID[485659]
NPT2610 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus Ki > 100000.0 nM PMID[485659]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Ki > 100000.0 nM PMID[485659]
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki > 100000.0 nM PMID[485659]

☑ 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 NPC121215 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
0.9091 High Similarity NPC248190
0.7812 Intermediate Similarity NPC100997
0.7632 Intermediate Similarity NPC223315
0.7317 Intermediate Similarity NPC18397
0.7188 Intermediate Similarity NPC307594
0.7188 Intermediate Similarity NPC227197
0.7 Intermediate Similarity NPC141634
0.697 Remote Similarity NPC79591
0.6875 Remote Similarity NPC30338
0.6875 Remote Similarity NPC91093
0.6667 Remote Similarity NPC66624
0.6667 Remote Similarity NPC321646
0.6562 Remote Similarity NPC185768
0.6562 Remote Similarity NPC254524
0.6562 Remote Similarity NPC33928
0.6522 Remote Similarity NPC20017
0.6429 Remote Similarity NPC135077
0.6429 Remote Similarity NPC59570
0.6429 Remote Similarity NPC215118
0.6429 Remote Similarity NPC45270
0.641 Remote Similarity NPC218357
0.6304 Remote Similarity NPC40249
0.6304 Remote Similarity NPC83187
0.6304 Remote Similarity NPC173996
0.6304 Remote Similarity NPC98246
0.6304 Remote Similarity NPC131981
0.6304 Remote Similarity NPC285814
0.625 Remote Similarity NPC222945
0.625 Remote Similarity NPC83723
0.625 Remote Similarity NPC32603
0.6216 Remote Similarity NPC168982
0.6176 Remote Similarity NPC129976
0.617 Remote Similarity NPC294440
0.6111 Remote Similarity NPC295442
0.6111 Remote Similarity NPC287782
0.6098 Remote Similarity NPC252843
0.6053 Remote Similarity NPC228727
0.6042 Remote Similarity NPC258672
0.6042 Remote Similarity NPC293343
0.6042 Remote Similarity NPC247786
0.6 Remote Similarity NPC171783
0.5952 Remote Similarity NPC38930
0.5946 Remote Similarity NPC222997
0.5946 Remote Similarity NPC29561
0.5946 Remote Similarity NPC79887
0.5946 Remote Similarity NPC4962
0.5946 Remote Similarity NPC42403
0.5946 Remote Similarity NPC221192
0.5946 Remote Similarity NPC153439
0.5946 Remote Similarity NPC196434
0.5938 Remote Similarity NPC141986
0.5909 Remote Similarity NPC248763
0.5909 Remote Similarity NPC325452
0.5897 Remote Similarity NPC94196
0.5854 Remote Similarity NPC301919
0.5814 Remote Similarity NPC3531
0.58 Remote Similarity NPC274182
0.5769 Remote Similarity NPC319589
0.5769 Remote Similarity NPC53245
0.5769 Remote Similarity NPC288296
0.5745 Remote Similarity NPC282440
0.5714 Remote Similarity NPC69245
0.5686 Remote Similarity NPC471751
0.5676 Remote Similarity NPC38859
0.5676 Remote Similarity NPC198118
0.5641 Remote Similarity NPC225318
0.5641 Remote Similarity NPC268596
0.5641 Remote Similarity NPC280532
0.5641 Remote Similarity NPC149101
0.5641 Remote Similarity NPC76608
0.5641 Remote Similarity NPC16578
0.5625 Remote Similarity NPC236355
0.5625 Remote Similarity NPC59846
0.5625 Remote Similarity NPC4079
0.5625 Remote Similarity NPC147212
0.5625 Remote Similarity NPC14917

  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 NPC121215 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
0.65 Remote Similarity NPD9449 Clinical (unspecified phase)
0.641 Remote Similarity NPD9447 Approved
0.6304 Remote Similarity NPD344 Approved
0.6304 Remote Similarity NPD343 Approved
0.6304 Remote Similarity NPD345 Approved
0.5814 Remote Similarity NPD9450 Approved
0.5814 Remote Similarity NPD77 Approved
0.5682 Remote Similarity NPD9635 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