Structure

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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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC200147

*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
NPT1652 Individual Protein Serum paraoxonase/arylesterase 1 Homo sapiens Activity = 18.3 umol/min/mg PMID[461132]

☑ 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 NPC200147 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
0.7381 Intermediate Similarity NPC123357
0.7317 Intermediate Similarity NPC226511
0.7045 Intermediate Similarity NPC187922
0.6667 Remote Similarity NPC189700
0.6545 Remote Similarity NPC133600
0.6531 Remote Similarity NPC234084
0.6471 Remote Similarity NPC191643
0.6429 Remote Similarity NPC130953
0.6304 Remote Similarity NPC57923
0.6226 Remote Similarity NPC218486
0.6226 Remote Similarity NPC159535
0.6226 Remote Similarity NPC151761
0.6207 Remote Similarity NPC132243
0.62 Remote Similarity NPC163345
0.614 Remote Similarity NPC98519
0.6111 Remote Similarity NPC173157
0.6111 Remote Similarity NPC478117
0.6078 Remote Similarity NPC275316
0.6078 Remote Similarity NPC15789
0.6078 Remote Similarity NPC27264
0.6042 Remote Similarity NPC75134
0.6 Remote Similarity NPC150717
0.6 Remote Similarity NPC90490
0.6 Remote Similarity NPC221763
0.6 Remote Similarity NPC245002
0.5965 Remote Similarity NPC286189
0.5962 Remote Similarity NPC148056
0.5932 Remote Similarity NPC474729
0.5932 Remote Similarity NPC474723
0.5932 Remote Similarity NPC475073
0.5918 Remote Similarity NPC47946
0.5918 Remote Similarity NPC26600
0.5893 Remote Similarity NPC474825
0.5882 Remote Similarity NPC15912
0.5882 Remote Similarity NPC82446
0.5882 Remote Similarity NPC477778
0.5882 Remote Similarity NPC135698
0.587 Remote Similarity NPC8270
0.5849 Remote Similarity NPC151919
0.5833 Remote Similarity NPC270796
0.5814 Remote Similarity NPC269641
0.58 Remote Similarity NPC197467
0.58 Remote Similarity NPC87137
0.5789 Remote Similarity NPC474084
0.5769 Remote Similarity NPC220191
0.5769 Remote Similarity NPC236338
0.5769 Remote Similarity NPC107703
0.5763 Remote Similarity NPC151648
0.5745 Remote Similarity NPC221250
0.5738 Remote Similarity NPC476589
0.5714 Remote Similarity NPC266979
0.5714 Remote Similarity NPC230296
0.5714 Remote Similarity NPC106547
0.5714 Remote Similarity NPC327388
0.5714 Remote Similarity NPC86948
0.5682 Remote Similarity NPC38497
0.5682 Remote Similarity NPC9290
0.5667 Remote Similarity NPC179087
0.5667 Remote Similarity NPC210303
0.5667 Remote Similarity NPC473737
0.5667 Remote Similarity NPC44343
0.566 Remote Similarity NPC22329
0.566 Remote Similarity NPC244452
0.5652 Remote Similarity NPC147824
0.5636 Remote Similarity NPC137538
0.5636 Remote Similarity NPC135537
0.5636 Remote Similarity NPC151923
0.5636 Remote Similarity NPC9611
0.5625 Remote Similarity NPC190649
0.5614 Remote Similarity NPC323498
0.5614 Remote Similarity NPC323597
0.5614 Remote Similarity NPC211752
0.56 Remote Similarity NPC158853
0.56 Remote Similarity NPC270706
0.56 Remote Similarity NPC110396
0.56 Remote Similarity NPC117572

  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 NPC200147 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
0.6383 Remote Similarity NPD6096 Approved
0.6383 Remote Similarity NPD6097 Approved
0.6 Remote Similarity NPD5343 Approved
0.5957 Remote Similarity NPD9297 Discontinued
0.5957 Remote Similarity NPD9091 Suspended
0.5833 Remote Similarity NPD5326 Phase 3
0.566 Remote Similarity NPD6927 Phase 3
0.56 Remote Similarity NPD39 Approved
0.56 Remote Similarity NPD9090 Phase 3
0.56 Remote Similarity NPD3174 Discontinued
0.56 Remote Similarity NPD4222 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