Natural Product: NPC610652

Natural Product IDNPC610652
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 BTXZSJTULWTSJG-TYILLQQXSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL471075
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 BTXZSJTULWTSJG-TYILLQQXSA-N
Standard InCHI InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)22)7-13-14(10-21)19(27-20(13)24)12-4-6-16(23)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19+/m1/s1
SMILES COc1cc(C[C@H]2C(=O)O[C@@H](c3ccc(O)c(OC)c3)[C@H]2CO)ccc1O

  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
NPO16773 Picea abies Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[38731619]
NPO16773 Picea abies Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16773 Picea abies Species Pinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16773 Picea abies Species Pinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16773 Picea abies Species Pinaceae 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
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 3.1 nmol PMID[15217268]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 0.01 % PMID[15217268]





 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 NPC610652 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
0.6441 Remote Similarity NPC187998
0.6441 Remote Similarity NPC257582
0.6441 Remote Similarity NPC241522
0.6333 Remote Similarity NPC481088
0.6038 Remote Similarity NPC242807
0.6038 Remote Similarity NPC153739
0.5781 Remote Similarity NPC42300
0.5769 Remote Similarity NPC85488
0.5714 Remote Similarity NPC486558
0.5714 Remote Similarity NPC282833
0.5714 Remote Similarity NPC147379
0.5692 Remote Similarity NPC64201
0.5625 Remote Similarity NPC67247
0.5593 Remote Similarity NPC68779
0.5593 Remote Similarity NPC108598
0.5556 Remote Similarity NPC277804
0.5469 Remote Similarity NPC145144
0.541 Remote Similarity NPC223185
0.5395 Remote Similarity NPC486545
0.5357 Remote Similarity NPC487676
0.5345 Remote Similarity NPC607444
0.5333 Remote Similarity NPC478955
0.5333 Remote Similarity NPC478700
0.5312 Remote Similarity NPC23646
0.5312 Remote Similarity NPC485397
0.5238 Remote Similarity NPC273657
0.5231 Remote Similarity NPC100675
0.5231 Remote Similarity NPC601691
0.5217 Remote Similarity NPC281780
0.5179 Remote Similarity NPC31344
0.5179 Remote Similarity NPC317769
0.5179 Remote Similarity NPC142985
0.5156 Remote Similarity NPC102908
0.5147 Remote Similarity NPC471988
0.5094 Remote Similarity NPC165133
0.5094 Remote Similarity NPC242885
0.5094 Remote Similarity NPC95614
0.5094 Remote Similarity NPC232316
0.5091 Remote Similarity NPC282703
0.5091 Remote Similarity NPC184733
0.5091 Remote Similarity NPC128208
0.5091 Remote Similarity NPC129570
0.5091 Remote Similarity NPC63238
0.5091 Remote Similarity NPC602603
0.5085 Remote Similarity NPC5428
0.5079 Remote Similarity NPC253481
0.5079 Remote Similarity NPC253722
0.5077 Remote Similarity NPC106920
0.5077 Remote Similarity NPC300776
0.5077 Remote Similarity NPC15811
0.5077 Remote Similarity NPC176814
0.5077 Remote Similarity NPC4982
0.5077 Remote Similarity NPC606629

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC610652 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