Natural Product: NPC611111

Natural Product IDNPC611111
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 QJLDVVCNHSFSOM-SHGWSHSSSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL2272199
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 QJLDVVCNHSFSOM-SHGWSHSSSA-N
Standard InCHI InChI=1S/C30H35NO9/c1-17(32)37-24-22(33)21-23(39-26(35)19-12-9-15-31-16-19)30(40-27(21,2)3)28(4,36)14-13-20(29(24,30)5)38-25(34)18-10-7-6-8-11-18/h6-12,15-16,20-24,33,36H,13-14H2,1-5H3/t20-,21+,22-,23+,24+,28-,29-,30-/m0/s1
SMILES CC(=O)O[C@@H]1[C@@H](O)[C@@H]2[C@@H](OC(=O)c3cccnc3)[C@@]3(OC2(C)C)[C@@]1(C)[C@@H](OC(=O)c1ccccc1)CC[C@]3(C)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
NPO10247 Orthosphenia mexicana Species Celastraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO10247 Orthosphenia mexicana Species Celastraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10247 Orthosphenia mexicana Species Celastraceae 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
NPT776 Organism Spodoptera littoralis Spodoptera littoralis FR50 = 0.74 n.a. DOI[10.1016/0305-1978(92)90042-C]
NPT776 Organism Spodoptera littoralis Spodoptera littoralis FR50 = 0.74 n.a. DOI[10.1016/S0305-1978(97)00035-5]

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 NPC611111 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
0.7468 Intermediate Similarity NPC610927
0.7368 Intermediate Similarity NPC127720
0.6951 Remote Similarity NPC301368
0.6951 Remote Similarity NPC84815
0.6933 Remote Similarity NPC291599
0.5914 Remote Similarity NPC471980
0.5909 Remote Similarity NPC127026
0.5909 Remote Similarity NPC483890
0.5882 Remote Similarity NPC271460
0.5824 Remote Similarity NPC483885
0.5795 Remote Similarity NPC56953
0.5632 Remote Similarity NPC212768
0.5625 Remote Similarity NPC475759
0.561 Remote Similarity NPC471101
0.5488 Remote Similarity NPC163719
0.5488 Remote Similarity NPC95810
0.5309 Remote Similarity NPC607964
0.5281 Remote Similarity NPC4421
0.5244 Remote Similarity NPC483847
0.5244 Remote Similarity NPC470152
0.5217 Remote Similarity NPC10904
0.5217 Remote Similarity NPC148896
0.5181 Remote Similarity NPC87448
0.5169 Remote Similarity NPC483875
0.5158 Remote Similarity NPC176413
0.5158 Remote Similarity NPC294512
0.5119 Remote Similarity NPC200471
0.5119 Remote Similarity NPC472575
0.5106 Remote Similarity NPC253738
0.51 Remote Similarity NPC483880
0.51 Remote Similarity NPC156941
0.506 Remote Similarity NPC97947
0.5056 Remote Similarity NPC609309
0.5055 Remote Similarity NPC483889
0.5054 Remote Similarity NPC483870
0.5054 Remote Similarity NPC75600
0.5054 Remote Similarity NPC180668
0.5054 Remote Similarity NPC483884
0.5051 Remote Similarity NPC294579
0.5051 Remote Similarity NPC144779

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC611111 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
NPD

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