Natural Product: NPC608987

Natural Product IDNPC608987
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 IDBRULKICVRMNG-VKHMYHEASA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL241972
PubChem CID n.a.
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]

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

  Chemical Representations

Standard InCHIKey IDBRULKICVRMNG-VKHMYHEASA-N
Standard InCHI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1
SMILES N[C@@H](CC[PH](=O)O)C(=O)O

  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
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[14563159]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[15844961]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16378365]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16453790]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[16724461]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17632514]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[19231864]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21486005]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[21504214]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[24224794]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[3170341]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[3819734]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[5549382]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[COCONUT]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[TCMID]
NPO13391 Streptomyces hygroscopicus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]

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
NPT1259 Individual protein Metabotropic glutamate receptor 1 Homo sapiens Activity n.a. n.a. n.a. PMID[17722902]
NPT3082 Individual protein Metabotropic glutamate receptor 4 Rattus norvegicus EC50 = 4050.0 nM PMID[17722902]
NPT4574 Individual protein Metabotropic glutamate receptor 7 Rattus norvegicus EC50 > 500000.0 nM PMID[17722902]
NPT4573 Individual protein Metabotropic glutamate receptor 6 Rattus norvegicus EC50 = 27800.0 nM PMID[17722902]
NPT4028 Individual protein Metabotropic glutamate receptor 8 Rattus norvegicus EC50 = 1720.0 nM PMID[17722902]
NPT4563 Individual protein Metabotropic glutamate receptor 2 Homo sapiens Activity n.a. n.a. n.a. PMID[17722902]
NPT3549 Individual protein Metabotropic glutamate receptor 5 Homo sapiens Activity n.a. n.a. n.a. PMID[17722902]
NPT4562 Individual protein Metabotropic glutamate receptor 3 Homo sapiens Activity n.a. n.a. n.a. PMID[17722902]

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 NPC608987 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
0.6552 Remote Similarity NPC38463
0.625 Remote Similarity NPC601942
0.6129 Remote Similarity NPC325985
0.5926 Remote Similarity NPC102815
0.5833 Remote Similarity NPC118459
0.5833 Remote Similarity NPC309658
0.5833 Remote Similarity NPC327698
0.5833 Remote Similarity NPC53449
0.5769 Remote Similarity NPC167986
0.5769 Remote Similarity NPC140872
0.5769 Remote Similarity NPC93081
0.5769 Remote Similarity NPC291186
0.5714 Remote Similarity NPC190184
0.5714 Remote Similarity NPC197087
0.5652 Remote Similarity NPC63621
0.5652 Remote Similarity NPC326992
0.5652 Remote Similarity NPC121517
0.5652 Remote Similarity NPC168375
0.5652 Remote Similarity NPC600066
0.5588 Remote Similarity NPC289691
0.5385 Remote Similarity NPC153370
0.5385 Remote Similarity NPC34908
0.5357 Remote Similarity NPC279661
0.5357 Remote Similarity NPC183845
0.5357 Remote Similarity NPC324825
0.5357 Remote Similarity NPC112890
0.5357 Remote Similarity NPC316231
0.52 Remote Similarity NPC329263
0.52 Remote Similarity NPC604272
0.52 Remote Similarity NPC607953

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC608987 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
0.5769 Remote Similarity NPD8804 Phase 4
0.5769 Remote Similarity NPD8805 Approved
0.5769 Remote Similarity NPD8809 Phase 3
0.5769 Remote Similarity NPD9016 Phase 1
0.5714 Remote Similarity NPD8785 Phase 4
0.5556 Remote Similarity NPD9021 Pre-clinical
0.5385 Remote Similarity NPD8614 Pre-clinical
0.5357 Remote Similarity NPD9044 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