Natural Product: NPC552960

Natural Product IDNPC552960
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 methyl dotriacontanoate
IUPAC Name methyl dotriacontanoate
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
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 MRFBEUTXKBRYNS-UHFFFAOYSA-N
Standard InCHI InChI=1S/C33H66O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35-2/h3-32H2,1-2H3
SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC

  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
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. Database[FooDB]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24492 Tamarindus indica Species Fabaceae Eukaryota 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

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 NPC552960 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 NPC201622
1.0 High Similarity NPC305660
1.0 High Similarity NPC161097
1.0 High Similarity NPC28598
1.0 High Similarity NPC22903
1.0 High Similarity NPC54980
0.8333 Intermediate Similarity NPC219536
0.8333 Intermediate Similarity NPC31551
0.7895 Intermediate Similarity NPC476548
0.7778 Intermediate Similarity NPC57499
0.75 Intermediate Similarity NPC309606
0.7222 Intermediate Similarity NPC28246
0.7143 Intermediate Similarity NPC12156
0.6923 Remote Similarity NPC106872
0.6923 Remote Similarity NPC228473
0.6842 Remote Similarity NPC602319
0.6667 Remote Similarity NPC39633
0.6522 Remote Similarity NPC47363
0.6522 Remote Similarity NPC250028
0.6522 Remote Similarity NPC236579
0.6522 Remote Similarity NPC80234
0.6522 Remote Similarity NPC287231
0.6522 Remote Similarity NPC203531
0.6522 Remote Similarity NPC256163
0.6522 Remote Similarity NPC40597
0.6522 Remote Similarity NPC317128
0.625 Remote Similarity NPC216130
0.6 Remote Similarity NPC12438
0.6 Remote Similarity NPC30195
0.6 Remote Similarity NPC603863
0.5769 Remote Similarity NPC603612
0.5652 Remote Similarity NPC53541
0.5556 Remote Similarity NPC149299
0.5556 Remote Similarity NPC310746
0.5517 Remote Similarity NPC139545
0.5357 Remote Similarity NPC26253
0.5357 Remote Similarity NPC23155
0.5263 Remote Similarity NPC8187
0.52 Remote Similarity NPC326957
0.52 Remote Similarity NPC63182
0.52 Remote Similarity NPC145045
0.52 Remote Similarity NPC52700
0.5185 Remote Similarity NPC80396
0.5185 Remote Similarity NPC154642
0.5185 Remote Similarity NPC600941
0.5172 Remote Similarity NPC488257
0.5172 Remote Similarity NPC469937
0.5172 Remote Similarity NPC94699
0.5172 Remote Similarity NPC128061
0.5172 Remote Similarity NPC320588
0.5172 Remote Similarity NPC53463

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC552960 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
0.6522 Remote Similarity NPD2699 Pre-clinical

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