Natural Product: NPC611200

Natural Product IDNPC611200
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 ISWFQLRNKNNEQK-KCGNSSGESA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL3394949
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 ISWFQLRNKNNEQK-KCGNSSGESA-N
Standard InCHI InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-18-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32+,33+,34+/m0/s1
SMILES CCCCCCCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCC2=C[C@H](C)OC2=O)O1

  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
NPO2884 Annona squamosa Species Annonaceae Eukaryota seeds n.a. n.a. PMID[11141125]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[12398544]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[18419154]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[19296389]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[21910504]
NPO2884 Annona squamosa Species Annonaceae Eukaryota seeds n.a. n.a. PMID[22011319]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. seed n.a. PMID[22011319]
NPO2884 Annona squamosa Species Annonaceae Eukaryota Barks n.a. n.a. PMID[2348205]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. fruit n.a. PMID[8786370]
NPO2884 Annona squamosa Species Annonaceae Eukaryota bark n.a. n.a. PMID[9214729]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO2884 Annona squamosa Species Annonaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2884 Annona squamosa Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2884 Annona squamosa Species Annonaceae 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
NPT81 Cell line A549 Homo sapiens IC50 = 61940.0 nM PMID[25582602]

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 NPC611200 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 NPC73310
1.0 High Similarity NPC473529
1.0 High Similarity NPC180363
1.0 High Similarity NPC94875
1.0 High Similarity NPC11332
1.0 High Similarity NPC145914
1.0 High Similarity NPC601174
1.0 High Similarity NPC601403
1.0 High Similarity NPC603568
1.0 High Similarity NPC604330
1.0 High Similarity NPC608300
1.0 High Similarity NPC611571
0.925 High Similarity NPC329829
0.925 High Similarity NPC475159
0.925 High Similarity NPC131002
0.925 High Similarity NPC473780
0.925 High Similarity NPC604521
0.881 High Similarity NPC156804
0.878 High Similarity NPC25764
0.878 High Similarity NPC235809
0.878 High Similarity NPC39279
0.878 High Similarity NPC39167
0.878 High Similarity NPC292809
0.878 High Similarity NPC202055
0.878 High Similarity NPC606804
0.878 High Similarity NPC607425
0.878 High Similarity NPC608574
0.8605 High Similarity NPC163093
0.8605 High Similarity NPC144415
0.8605 High Similarity NPC607439
0.8605 High Similarity NPC608157
0.8409 Intermediate Similarity NPC241360
0.8409 Intermediate Similarity NPC293136
0.8333 Intermediate Similarity NPC100921
0.8333 Intermediate Similarity NPC477018
0.8182 Intermediate Similarity NPC473156
0.8182 Intermediate Similarity NPC282815
0.8182 Intermediate Similarity NPC600956
0.8043 Intermediate Similarity NPC329838
0.8 Intermediate Similarity NPC473671
0.8 Intermediate Similarity NPC219652
0.8 Intermediate Similarity NPC475268
0.8 Intermediate Similarity NPC473840
0.8 Intermediate Similarity NPC470400
0.8 Intermediate Similarity NPC77871
0.8 Intermediate Similarity NPC9678
0.8 Intermediate Similarity NPC319036
0.8 Intermediate Similarity NPC605867
0.7826 Intermediate Similarity NPC65930
0.7826 Intermediate Similarity NPC132940
0.7778 Intermediate Similarity NPC610454
0.7708 Intermediate Similarity NPC258068
0.7708 Intermediate Similarity NPC476583
0.7674 Intermediate Similarity NPC606043
0.766 Intermediate Similarity NPC20533
0.766 Intermediate Similarity NPC485250
0.766 Intermediate Similarity NPC605396
0.7609 Intermediate Similarity NPC25703
0.7551 Intermediate Similarity NPC477014
0.7551 Intermediate Similarity NPC477013
0.75 Intermediate Similarity NPC107986
0.75 Intermediate Similarity NPC223871
0.75 Intermediate Similarity NPC231009
0.75 Intermediate Similarity NPC103284
0.75 Intermediate Similarity NPC110710
0.75 Intermediate Similarity NPC1083
0.75 Intermediate Similarity NPC82795
0.75 Intermediate Similarity NPC286338
0.75 Intermediate Similarity NPC603931
0.75 Intermediate Similarity NPC604237
0.75 Intermediate Similarity NPC609415
0.7391 Intermediate Similarity NPC473649
0.7391 Intermediate Similarity NPC154097
0.7391 Intermediate Similarity NPC159750
0.7391 Intermediate Similarity NPC73248
0.7391 Intermediate Similarity NPC470401
0.7391 Intermediate Similarity NPC600524
0.7391 Intermediate Similarity NPC608355
0.7347 Intermediate Similarity NPC120398
0.7347 Intermediate Similarity NPC473995
0.7347 Intermediate Similarity NPC471567
0.7333 Intermediate Similarity NPC488253
0.7333 Intermediate Similarity NPC473669
0.7333 Intermediate Similarity NPC488251
0.7292 Intermediate Similarity NPC309211
0.7292 Intermediate Similarity NPC329615
0.7292 Intermediate Similarity NPC477010
0.7234 Intermediate Similarity NPC604764
0.7174 Intermediate Similarity NPC232555
0.7174 Intermediate Similarity NPC171174
0.7174 Intermediate Similarity NPC114694
0.7174 Intermediate Similarity NPC485248
0.7174 Intermediate Similarity NPC142117
0.7174 Intermediate Similarity NPC480249
0.7174 Intermediate Similarity NPC485249
0.7174 Intermediate Similarity NPC240695
0.7143 Intermediate Similarity NPC477012
0.7115 Intermediate Similarity NPC477015
0.7021 Intermediate Similarity NPC488632
0.7021 Intermediate Similarity NPC134865
0.7021 Intermediate Similarity NPC103523
0.7021 Intermediate Similarity NPC488627
0.7021 Intermediate Similarity NPC488631
0.7021 Intermediate Similarity NPC477011
0.6923 Remote Similarity NPC473520
0.6923 Remote Similarity NPC280612
0.6875 Remote Similarity NPC280621
0.6875 Remote Similarity NPC48338
0.6875 Remote Similarity NPC488628
0.6863 Remote Similarity NPC320458
0.6863 Remote Similarity NPC480082
0.6809 Remote Similarity NPC81045
0.6809 Remote Similarity NPC39754
0.6809 Remote Similarity NPC171135
0.6809 Remote Similarity NPC182383
0.6809 Remote Similarity NPC61257
0.6809 Remote Similarity NPC320569
0.6809 Remote Similarity NPC133730
0.6809 Remote Similarity NPC191929
0.6809 Remote Similarity NPC100454
0.6809 Remote Similarity NPC242364
0.6809 Remote Similarity NPC172821
0.6809 Remote Similarity NPC274446
0.6809 Remote Similarity NPC485251
0.6809 Remote Similarity NPC151403
0.6809 Remote Similarity NPC261952
0.6809 Remote Similarity NPC605171
0.6792 Remote Similarity NPC473905
0.6792 Remote Similarity NPC253801
0.6735 Remote Similarity NPC178215
0.6735 Remote Similarity NPC473687
0.6735 Remote Similarity NPC204686
0.6735 Remote Similarity NPC219498
0.6735 Remote Similarity NPC308412
0.6735 Remote Similarity NPC134885
0.6735 Remote Similarity NPC488247
0.6735 Remote Similarity NPC210218
0.6735 Remote Similarity NPC488248
0.6667 Remote Similarity NPC93794
0.6667 Remote Similarity NPC473504
0.6667 Remote Similarity NPC81778
0.6667 Remote Similarity NPC40066
0.66 Remote Similarity NPC20621
0.66 Remote Similarity NPC318963
0.66 Remote Similarity NPC134807
0.66 Remote Similarity NPC488250
0.66 Remote Similarity NPC605101
0.6538 Remote Similarity NPC89001
0.6471 Remote Similarity NPC69082
0.6471 Remote Similarity NPC488249
0.64 Remote Similarity NPC42598
0.6346 Remote Similarity NPC130359
0.6346 Remote Similarity NPC14901
0.6327 Remote Similarity NPC47937
0.6296 Remote Similarity NPC322529
0.6275 Remote Similarity NPC602738
0.6226 Remote Similarity NPC488623
0.6226 Remote Similarity NPC488624
0.6226 Remote Similarity NPC488629
0.6216 Remote Similarity NPC84038
0.6154 Remote Similarity NPC473478
0.6154 Remote Similarity NPC473651
0.6154 Remote Similarity NPC66346
0.614 Remote Similarity NPC477017
0.614 Remote Similarity NPC477016
0.6078 Remote Similarity NPC478998
0.6038 Remote Similarity NPC283085
0.6038 Remote Similarity NPC169511
0.6038 Remote Similarity NPC287164
0.6038 Remote Similarity NPC234077
0.6038 Remote Similarity NPC132496
0.6 Remote Similarity NPC488630
0.6 Remote Similarity NPC488625
0.6 Remote Similarity NPC488626
0.5957 Remote Similarity NPC112685
0.5909 Remote Similarity NPC608138
0.5818 Remote Similarity NPC239517
0.5741 Remote Similarity NPC231096
0.5741 Remote Similarity NPC475581
0.5741 Remote Similarity NPC62118
0.5741 Remote Similarity NPC107717
0.5741 Remote Similarity NPC488252
0.5741 Remote Similarity NPC606740
0.5741 Remote Similarity NPC608614
0.5714 Remote Similarity NPC91067
0.566 Remote Similarity NPC600188
0.5636 Remote Similarity NPC233551
0.5636 Remote Similarity NPC40376
0.5636 Remote Similarity NPC21208
0.5556 Remote Similarity NPC20339
0.5517 Remote Similarity NPC473663
0.5517 Remote Similarity NPC473723
0.5517 Remote Similarity NPC475173
0.5476 Remote Similarity NPC218477
0.5476 Remote Similarity NPC474705
0.5476 Remote Similarity NPC186531
0.5439 Remote Similarity NPC480081
0.5366 Remote Similarity NPC609089
0.5273 Remote Similarity NPC139418

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC611200 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