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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC270175

*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
NPT2 Others Unspecified Potency n.a. 173 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54261.1 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 NPC270175 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
0.9259 High Similarity NPC152949
0.8621 High Similarity NPC95589
0.8571 High Similarity NPC193536
0.8333 Intermediate Similarity NPC320889
0.8214 Intermediate Similarity NPC27675
0.8077 Intermediate Similarity NPC119368
0.7931 Intermediate Similarity NPC232311
0.7429 Intermediate Similarity NPC473035
0.7419 Intermediate Similarity NPC21157
0.7353 Intermediate Similarity NPC74599
0.7308 Intermediate Similarity NPC27869
0.7222 Intermediate Similarity NPC167301
0.7027 Intermediate Similarity NPC321202
0.6944 Remote Similarity NPC326791
0.6857 Remote Similarity NPC203203
0.6842 Remote Similarity NPC319114
0.6842 Remote Similarity NPC15231
0.6774 Remote Similarity NPC313882
0.6757 Remote Similarity NPC240230
0.6667 Remote Similarity NPC28081
0.6667 Remote Similarity NPC309330
0.6667 Remote Similarity NPC258096
0.6552 Remote Similarity NPC125872
0.6552 Remote Similarity NPC83032
0.6207 Remote Similarity NPC306277
0.6111 Remote Similarity NPC163099
0.6053 Remote Similarity NPC270319
0.5714 Remote Similarity NPC309715
0.5667 Remote Similarity NPC318947

  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 NPC270175 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
0.8621 High Similarity NPD401 Approved
0.8333 Intermediate Similarity NPD1156 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2276 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD2707 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD9465 Approved
0.7027 Intermediate Similarity NPD2273 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD9063 Approved
0.7 Intermediate Similarity NPD9064 Approved
0.6667 Remote Similarity NPD8560 Clinical (unspecified phase)
0.6579 Remote Similarity NPD1463 Clinical (unspecified phase)
0.641 Remote Similarity NPD9227 Discontinued
0.625 Remote Similarity NPD9458 Approved
0.625 Remote Similarity NPD718 Approved
0.625 Remote Similarity NPD390 Approved
0.625 Remote Similarity NPD8544 Approved
0.6216 Remote Similarity NPD9059 Approved
0.6176 Remote Similarity NPD5384 Approved
0.6176 Remote Similarity NPD5385 Approved
0.5952 Remote Similarity NPD9675 Approved
0.5952 Remote Similarity NPD9674 Approved
0.5882 Remote Similarity NPD2706 Approved
0.5882 Remote Similarity NPD2705 Approved
0.5882 Remote Similarity NPD3734 Approved
0.5814 Remote Similarity NPD1154 Phase 3
0.5714 Remote Similarity NPD2274 Approved
0.5714 Remote Similarity NPD2275 Approved
0.5682 Remote Similarity NPD399 Approved
0.5682 Remote Similarity NPD398 Approved
0.5682 Remote Similarity NPD400 Approved
0.5676 Remote Similarity NPD1832 Approved
0.5676 Remote Similarity NPD1833 Approved
0.5625 Remote Similarity NPD8791 Clinical (unspecified phase)

  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