Natural Product: NPC611841

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

  Chemical Representations

  Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

  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 Organism Name 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

Molecular-level activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vitro activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference

In vivo activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference





 Experimental ADME

Experiment Model Experiment Tissue ADME Type ADME Relation ADME Value ADME Unit Reference





 Experimental Toxicity

Quantitative toxicity

Experiment Model Experiment Organism Toxicity Type Toxicity Relation Toxicity Value Toxicity Unit Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption
Hepatotoxicity Carcinogenicity Mutagenicity Cardiotoxicity Respiratory Toxicity Eye Irritation Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]


  Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

●  The left chart: Distribution of similarity level between NPC611841 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.5 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC307739
1.0 High Similarity NPC76217
1.0 High Similarity NPC178595
0.8462 Intermediate Similarity NPC212144
0.8 Intermediate Similarity NPC222792
0.8 Intermediate Similarity NPC5505
0.8 Intermediate Similarity NPC316217
0.8 Intermediate Similarity NPC602868
0.7857 Intermediate Similarity NPC100742
0.7857 Intermediate Similarity NPC97444
0.7857 Intermediate Similarity NPC24751
0.6667 Remote Similarity NPC319680
0.6667 Remote Similarity NPC607893
0.6471 Remote Similarity NPC19044
0.6471 Remote Similarity NPC196612
0.6471 Remote Similarity NPC232680
0.6471 Remote Similarity NPC303712
0.6471 Remote Similarity NPC192402
0.6429 Remote Similarity NPC165122
0.6316 Remote Similarity NPC604882
0.625 Remote Similarity NPC250870
0.625 Remote Similarity NPC490959
0.625 Remote Similarity NPC191084
0.6111 Remote Similarity NPC35661
0.6 Remote Similarity NPC159089
0.5882 Remote Similarity NPC249126
0.5789 Remote Similarity NPC43169
0.5789 Remote Similarity NPC327895
0.5789 Remote Similarity NPC112224
0.5714 Remote Similarity NPC230726
0.5714 Remote Similarity NPC181153
0.5714 Remote Similarity NPC607934
0.5385 Remote Similarity NPC68873
0.5333 Remote Similarity NPC286233
0.5333 Remote Similarity NPC241404
0.5333 Remote Similarity NPC328569
0.5333 Remote Similarity NPC604184
0.5294 Remote Similarity NPC320704
0.5263 Remote Similarity NPC270805
0.5263 Remote Similarity NPC293378
0.5263 Remote Similarity NPC93888
0.5263 Remote Similarity NPC310220
0.5238 Remote Similarity NPC6883
0.5238 Remote Similarity NPC38891
0.5238 Remote Similarity NPC242655
0.5238 Remote Similarity NPC322276
0.5238 Remote Similarity NPC13243

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC611841 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
1.0 High Similarity NPD8202 Phase 4
1.0 High Similarity NPD8205 Phase 4
0.7857 Intermediate Similarity NPD8597 Phase 4
0.7857 Intermediate Similarity NPD8605 Phase 4
0.6471 Remote Similarity NPD8598 Phase 4
0.6111 Remote Similarity NPD8604 Approved
0.5789 Remote Similarity NPD8596 Approved
0.5789 Remote Similarity NPD8600 Approved
0.5714 Remote Similarity NPD8201 Phase 2
0.5714 Remote Similarity NPD8213 Pre-clinical
0.5385 Remote Similarity NPD7364 Phase 4
0.5333 Remote Similarity NPD54 Phase 4
0.5333 Remote Similarity NPD55 Phase 4
0.5333 Remote Similarity NPD8189 Phase 2
0.5333 Remote Similarity NPD8203 Phase 4
0.5333 Remote Similarity NPD8204 Phase 4
0.5333 Remote Similarity NPD8206 Approved
0.5263 Remote Similarity NPD8624 Phase 2
0.5263 Remote Similarity NPD8801 Phase 4
0.5263 Remote Similarity NPD9129 Phase 4

Bioactivity similarity

  Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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