Natural Product: NPC62602

Natural Product IDNPC62602
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 NJZFDQRQCKAWQT-LKBUQDJMSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier n.a.
PubChem CID 44254702
Chemical Classification
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0001392] Lignans, neolignans and related compounds
      • [CHEMONTID:0001969] Dibenzylbutane lignans

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 NJZFDQRQCKAWQT-LKBUQDJMSA-N
Standard InCHI InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14-,21+/m1/s1
SMILES C[C@H](Cc1ccc(c(c1)OC)OC)[C@@H](C)[C@@H](c1ccc2c(c1)OCO2)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
NPO27465 Sinularia erecta Species Alcyoniidae Eukaryota n.a. n.a. n.a. PMID[27142697]
NPO5146 Tuta absoluta Species Gelechiidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27130 Tsuga sieboldii Species Pinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27465 Sinularia erecta Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27570 Paederia foetida Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26934 Naucleopsis mello-barretoi Species Moraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27742 Mollugo pentaphylla Species Molluginaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27635 Laurencia dendroidea Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27339 Lactarius blennius Species Russulaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO16221 Dolichos kilimandscharicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27520 Casuarina equisetifolia Species Casuarinaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27777 Artemisia phaeolepis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27593 Silene dioica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO27520 Casuarina equisetifolia Species Casuarinaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27742 Mollugo pentaphylla Species Molluginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO27520 Casuarina equisetifolia Species Casuarinaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27742 Mollugo pentaphylla Species Molluginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27520 Casuarina equisetifolia Species Casuarinaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO27130 Tsuga sieboldii Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16221 Dolichos kilimandscharicus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27339 Lactarius blennius Species Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27635 Laurencia dendroidea Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27570 Paederia foetida Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27742 Mollugo pentaphylla Species Molluginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27593 Silene dioica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27465 Sinularia erecta Species Alcyoniidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26934 Naucleopsis mello-barretoi Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5146 Tuta absoluta Species Gelechiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27777 Artemisia phaeolepis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27520 Casuarina equisetifolia Species Casuarinaceae 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 NPC62602 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
0.9111 High Similarity NPC104077
0.9111 High Similarity NPC219671
0.9111 High Similarity NPC147616
0.7455 Intermediate Similarity NPC106739
0.7455 Intermediate Similarity NPC161249
0.7174 Intermediate Similarity NPC344161
0.6739 Remote Similarity NPC259742
0.6545 Remote Similarity NPC474808
0.6545 Remote Similarity NPC474017
0.6304 Remote Similarity NPC80241
0.6304 Remote Similarity NPC301641
0.6304 Remote Similarity NPC485483
0.5862 Remote Similarity NPC18576
0.5714 Remote Similarity NPC274356
0.5714 Remote Similarity NPC101748
0.5667 Remote Similarity NPC3982
0.5652 Remote Similarity NPC165106
0.56 Remote Similarity NPC40352
0.56 Remote Similarity NPC213711
0.5574 Remote Similarity NPC474039
0.5556 Remote Similarity NPC249788
0.5556 Remote Similarity NPC485482
0.5556 Remote Similarity NPC196937
0.541 Remote Similarity NPC487677
0.541 Remote Similarity NPC487675
0.5357 Remote Similarity NPC485480
0.5312 Remote Similarity NPC56184
0.52 Remote Similarity NPC477886
0.5161 Remote Similarity NPC46880
0.5098 Remote Similarity NPC604144

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC62602 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
0.5652 Remote Similarity NPD5283 Phase 2

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