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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Similar NPs/Drugs  

  Natural Product: NPC316272

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 28183.8 nM PMID[516272]
NPT610 Others Molecular identity unknown Potency n.a. 31.6 nM PMID[516272]
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22467.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 62812.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 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 NPC316272 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
0.8148 Intermediate Similarity NPC165122
0.7667 Intermediate Similarity NPC232172
0.7576 Intermediate Similarity NPC325165
0.7353 Intermediate Similarity NPC103612
0.7353 Intermediate Similarity NPC24967
0.7188 Intermediate Similarity NPC76217
0.7188 Intermediate Similarity NPC307739
0.6786 Remote Similarity NPC307812
0.6765 Remote Similarity NPC140229
0.6667 Remote Similarity NPC144829
0.6667 Remote Similarity NPC329270
0.6538 Remote Similarity NPC137050
0.6538 Remote Similarity NPC68873
0.6389 Remote Similarity NPC5505
0.6364 Remote Similarity NPC5934
0.6296 Remote Similarity NPC301950
0.625 Remote Similarity NPC88135
0.6207 Remote Similarity NPC23508
0.6176 Remote Similarity NPC212144
0.6129 Remote Similarity NPC286233
0.6 Remote Similarity NPC237965
0.6 Remote Similarity NPC318912
0.6 Remote Similarity NPC110107
0.5946 Remote Similarity NPC159089
0.5926 Remote Similarity NPC283245
0.5897 Remote Similarity NPC474205
0.5897 Remote Similarity NPC316217
0.5897 Remote Similarity NPC225963
0.5897 Remote Similarity NPC222792
0.5862 Remote Similarity NPC181153
0.5806 Remote Similarity NPC304786
0.5806 Remote Similarity NPC41485
0.5806 Remote Similarity NPC32280
0.5806 Remote Similarity NPC3693
0.5778 Remote Similarity NPC477778
0.5714 Remote Similarity NPC173862
0.5714 Remote Similarity NPC281883
0.5714 Remote Similarity NPC37493
0.5667 Remote Similarity NPC8187
0.5625 Remote Similarity NPC317724
0.5625 Remote Similarity NPC128335
0.5625 Remote Similarity NPC166804
0.5625 Remote Similarity NPC127134
0.5625 Remote Similarity NPC201132

  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 NPC316272 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
0.7419 Intermediate Similarity NPD8204 Approved
0.7419 Intermediate Similarity NPD8206 Approved
0.7419 Intermediate Similarity NPD54 Approved
0.7419 Intermediate Similarity NPD55 Approved
0.7419 Intermediate Similarity NPD8203 Approved
0.7188 Intermediate Similarity NPD8202 Approved
0.7188 Intermediate Similarity NPD8205 Approved
0.6923 Remote Similarity NPD7357 Approved
0.6923 Remote Similarity NPD7356 Approved
0.6538 Remote Similarity NPD7364 Approved
0.6364 Remote Similarity NPD8856 Phase 2
0.6296 Remote Similarity NPD7352 Approved
0.6129 Remote Similarity NPD8189 Approved
0.5862 Remote Similarity NPD8201 Phase 2
0.5714 Remote Similarity NPD9636 Phase 2
0.5625 Remote Similarity NPD8989 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