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: NPC232172

*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. 9688.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 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 NPC232172 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
0.871 High Similarity NPC140229
0.7778 Intermediate Similarity NPC23508
0.7742 Intermediate Similarity NPC5934
0.7667 Intermediate Similarity NPC88135
0.7667 Intermediate Similarity NPC316272
0.75 Intermediate Similarity NPC110107
0.75 Intermediate Similarity NPC281883
0.7241 Intermediate Similarity NPC32280
0.7241 Intermediate Similarity NPC3693
0.7241 Intermediate Similarity NPC41485
0.7143 Intermediate Similarity NPC103612
0.7143 Intermediate Similarity NPC24967
0.7027 Intermediate Similarity NPC474205
0.7027 Intermediate Similarity NPC225963
0.7 Intermediate Similarity NPC201132
0.7 Intermediate Similarity NPC166804
0.7 Intermediate Similarity NPC127134
0.6875 Remote Similarity NPC312003
0.6857 Remote Similarity NPC325165
0.6774 Remote Similarity NPC143211
0.6774 Remote Similarity NPC248233
0.6667 Remote Similarity NPC43196
0.6667 Remote Similarity NPC37493
0.6667 Remote Similarity NPC265882
0.6562 Remote Similarity NPC281943
0.6562 Remote Similarity NPC317739
0.6552 Remote Similarity NPC203105
0.6552 Remote Similarity NPC8187
0.65 Remote Similarity NPC144829
0.6364 Remote Similarity NPC127696
0.6296 Remote Similarity NPC137050
0.6286 Remote Similarity NPC108238
0.6176 Remote Similarity NPC21374
0.6129 Remote Similarity NPC165122
0.6129 Remote Similarity NPC28246
0.6061 Remote Similarity NPC55956
0.6061 Remote Similarity NPC231957
0.6 Remote Similarity NPC40965
0.6 Remote Similarity NPC208021
0.6 Remote Similarity NPC2419
0.6 Remote Similarity NPC12904
0.5938 Remote Similarity NPC211250
0.5938 Remote Similarity NPC317724
0.5882 Remote Similarity NPC180423
0.5862 Remote Similarity NPC321400
0.5862 Remote Similarity NPC260610
0.5854 Remote Similarity NPC159773
0.5833 Remote Similarity NPC41007
0.5833 Remote Similarity NPC286695
0.5833 Remote Similarity NPC35371
0.5833 Remote Similarity NPC168714
0.5833 Remote Similarity NPC322892
0.5833 Remote Similarity NPC178643
0.5806 Remote Similarity NPC8368
0.5806 Remote Similarity NPC318912
0.5806 Remote Similarity NPC237965
0.5789 Remote Similarity NPC5505
0.5745 Remote Similarity NPC287811
0.5676 Remote Similarity NPC154396
0.5676 Remote Similarity NPC63354
0.5676 Remote Similarity NPC286498
0.5652 Remote Similarity NPC477778
0.5625 Remote Similarity NPC35155
0.5625 Remote Similarity NPC304786

  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 NPC232172 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
0.7742 Intermediate Similarity NPD8856 Phase 2
0.75 Intermediate Similarity NPD9636 Phase 2
0.7 Intermediate Similarity NPD8989 Approved
0.6667 Remote Similarity NPD7357 Approved
0.6667 Remote Similarity NPD7356 Approved
0.6486 Remote Similarity NPD9131 Discovery
0.6111 Remote Similarity NPD900 Approved
0.5714 Remote Similarity NPD8203 Approved
0.5714 Remote Similarity NPD8206 Approved
0.5714 Remote Similarity NPD8204 Approved
0.5714 Remote Similarity NPD55 Approved
0.5714 Remote Similarity NPD54 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