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: NPC315780

*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
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.0 mg kg-1 PMID[537411]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.3 cm2 PMID[537411]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 5.19 % PMID[537412]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 24.9 % PMID[537413]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 1.159 % PMID[537414]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.43 % PMID[537415]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.1 % PMID[537416]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[537417]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[537417]

☑ 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 NPC315780 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
0.8857 High Similarity NPC81647
0.6456 Remote Similarity NPC325534
0.6429 Remote Similarity NPC93888
0.6429 Remote Similarity NPC270805
0.6389 Remote Similarity NPC329495
0.6338 Remote Similarity NPC198398
0.6338 Remote Similarity NPC27359
0.6338 Remote Similarity NPC295832
0.6286 Remote Similarity NPC327542
0.625 Remote Similarity NPC202525
0.6234 Remote Similarity NPC177191
0.6164 Remote Similarity NPC245768
0.6154 Remote Similarity NPC322206
0.6098 Remote Similarity NPC107224
0.6027 Remote Similarity NPC155156
0.6027 Remote Similarity NPC200550
0.5976 Remote Similarity NPC196359
0.5976 Remote Similarity NPC221764
0.5976 Remote Similarity NPC118524
0.5976 Remote Similarity NPC78312
0.5976 Remote Similarity NPC135539
0.5949 Remote Similarity NPC118429
0.5921 Remote Similarity NPC38463
0.5882 Remote Similarity NPC328457
0.5857 Remote Similarity NPC329263
0.5802 Remote Similarity NPC103130
0.5802 Remote Similarity NPC226453
0.5789 Remote Similarity NPC10915
0.5775 Remote Similarity NPC297220
0.5753 Remote Similarity NPC328378
0.5732 Remote Similarity NPC278881
0.5714 Remote Similarity NPC198301
0.5714 Remote Similarity NPC325985
0.5696 Remote Similarity NPC268927
0.5696 Remote Similarity NPC64250
0.5696 Remote Similarity NPC276928
0.5663 Remote Similarity NPC327985
0.5658 Remote Similarity NPC321118
0.5658 Remote Similarity NPC316889
0.5647 Remote Similarity NPC133183
0.5632 Remote Similarity NPC55274
0.5632 Remote Similarity NPC185084
0.5625 Remote Similarity NPC143722
0.5625 Remote Similarity NPC259586

  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 NPC315780 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
0.6667 Remote Similarity NPD9442 Clinical (unspecified phase)
0.65 Remote Similarity NPD9451 Clinical (unspecified phase)
0.6456 Remote Similarity NPD8952 Approved
0.6429 Remote Similarity NPD8624 Approved
0.6338 Remote Similarity NPD9226 Approved
0.6338 Remote Similarity NPD9225 Phase 3
0.6098 Remote Similarity NPD9452 Clinical (unspecified phase)
0.5976 Remote Similarity NPD8868 Approved
0.5949 Remote Similarity NPD9014 Approved
0.5921 Remote Similarity NPD8949 Discontinued
0.5914 Remote Similarity NPD9654 Phase 2
0.5905 Remote Similarity NPD1428 Phase 2
0.5882 Remote Similarity NPD5382 Phase 2
0.5833 Remote Similarity NPD1805 Phase 2
0.5833 Remote Similarity NPD1804 Phase 2
0.5802 Remote Similarity NPD9045 Approved
0.5802 Remote Similarity NPD9046 Phase 3
0.5802 Remote Similarity NPD9048 Approved
0.5802 Remote Similarity NPD9047 Approved
0.5783 Remote Similarity NPD9233 Phase 3
0.5783 Remote Similarity NPD9232 Phase 2
0.5783 Remote Similarity NPD9231 Phase 3
0.5769 Remote Similarity NPD9433 Approved
0.5747 Remote Similarity NPD366 Approved
0.5714 Remote Similarity NPD3161 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9659 Approved
0.5696 Remote Similarity NPD8951 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