Natural Product: NPC607444

Natural Product IDNPC607444
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 QOOLUDONRDSQAX-IRXDYDNUSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL172855
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 QOOLUDONRDSQAX-IRXDYDNUSA-N
Standard InCHI InChI=1S/C21H28O6/c1-25-19-7-5-15(11-21(19)27-3)9-17(13-23)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h4-7,10-11,16-17,22-24H,8-9,12-13H2,1-3H3/t16-,17-/m0/s1
SMILES COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(OC)c(OC)c2)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
NPO21741 Araucaria angustifolia Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO21741 Araucaria angustifolia Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21741 Araucaria angustifolia Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO21741 Araucaria angustifolia Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO21741 Araucaria angustifolia Species Araucariaceae 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
NPT12 Individual protein Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 Inhibition < 5.0 % PMID[8568830]

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 NPC607444 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
0.825 Intermediate Similarity NPC85488
0.7727 Intermediate Similarity NPC227217
0.7727 Intermediate Similarity NPC117780
0.7115 Intermediate Similarity NPC487677
0.7115 Intermediate Similarity NPC487675
0.7111 Intermediate Similarity NPC487676
0.6275 Remote Similarity NPC274356
0.6275 Remote Similarity NPC101748
0.6182 Remote Similarity NPC300776
0.6182 Remote Similarity NPC176814
0.6182 Remote Similarity NPC4982
0.6182 Remote Similarity NPC606629
0.614 Remote Similarity NPC31751
0.6136 Remote Similarity NPC165133
0.6136 Remote Similarity NPC242885
0.6136 Remote Similarity NPC95614
0.6136 Remote Similarity NPC232316
0.6034 Remote Similarity NPC64201
0.6 Remote Similarity NPC5428
0.5909 Remote Similarity NPC221049
0.5714 Remote Similarity NPC194519
0.569 Remote Similarity NPC610284
0.5652 Remote Similarity NPC255675
0.5581 Remote Similarity NPC156840
0.5574 Remote Similarity NPC120852
0.5532 Remote Similarity NPC40352
0.5532 Remote Similarity NPC57490
0.5532 Remote Similarity NPC213711
0.5517 Remote Similarity NPC487681
0.551 Remote Similarity NPC31344
0.551 Remote Similarity NPC317769
0.549 Remote Similarity NPC196937
0.5435 Remote Similarity NPC471693
0.541 Remote Similarity NPC169973
0.541 Remote Similarity NPC608199
0.54 Remote Similarity NPC56214
0.5345 Remote Similarity NPC610652
0.5333 Remote Similarity NPC257124
0.5319 Remote Similarity NPC251855
0.5312 Remote Similarity NPC478703
0.5312 Remote Similarity NPC478704
0.5246 Remote Similarity NPC487679
0.5246 Remote Similarity NPC487678
0.5227 Remote Similarity NPC165106
0.5217 Remote Similarity NPC8547
0.5217 Remote Similarity NPC140359
0.5208 Remote Similarity NPC470626
0.5208 Remote Similarity NPC603326
0.52 Remote Similarity NPC203133
0.5192 Remote Similarity NPC127587
0.5172 Remote Similarity NPC187998
0.5172 Remote Similarity NPC257582
0.5172 Remote Similarity NPC241522
0.5167 Remote Similarity NPC106739
0.5167 Remote Similarity NPC161249
0.5161 Remote Similarity NPC282291
0.5161 Remote Similarity NPC166137
0.5106 Remote Similarity NPC193544
0.5102 Remote Similarity NPC299406
0.5091 Remote Similarity NPC68779
0.5091 Remote Similarity NPC108598
0.5091 Remote Similarity NPC173308
0.5091 Remote Similarity NPC181079
0.5091 Remote Similarity NPC487680
0.5088 Remote Similarity NPC253481
0.5088 Remote Similarity NPC253722
0.5085 Remote Similarity NPC106920
0.5085 Remote Similarity NPC15811
0.5085 Remote Similarity NPC46880

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC607444 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
0.5333 Remote Similarity NPD228 Phase 0
0.5227 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