Natural Product: NPC608614

Natural Product IDNPC608614
Common Name
?
The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
 VYEJYURNQIJVJU-XRHVQDJDSA-N
IUPAC Name n.a.
Synonyms
Synthetic Gene Cluster n.a.
ChEMBL Identifier CHEMBL63330
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 VYEJYURNQIJVJU-XRHVQDJDSA-N
Standard InCHI InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-12-15-29(37)32(40)20-21-33(41)34-22-18-28(44-34)14-13-16-30(38)31(39)19-17-27(36)24-26-23-25(2)43-35(26)42/h23,25,27-34,36-41H,3-22,24H2,1-2H3/t25-,27+,28+,29-,30-,31-,32-,33-,34-/m0/s1
SMILES CCCCCCCCCCCC[C@H](O)[C@@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCC[C@H](O)[C@@H](O)CC[C@@H](O)CC2=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
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[11473425]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[11975482]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. stem n.a. PMID[17401878]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. leaf n.a. PMID[17401878]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. root n.a. PMID[17401878]
NPO26234 Annona muricata Species Annonaceae Eukaryota Leaves n.a. n.a. PMID[7494150]
NPO26234 Annona muricata Species Annonaceae Eukaryota Leaves n.a. n.a. PMID[7673926]
NPO26234 Annona muricata Species Annonaceae Eukaryota Leaves n.a. n.a. PMID[7673935]
NPO26234 Annona muricata Species Annonaceae Eukaryota Leaves n.a. n.a. PMID[7673936]
NPO26234 Annona muricata Species Annonaceae Eukaryota leaves n.a. n.a. PMID[8946744]
NPO26234 Annona muricata Species Annonaceae Eukaryota seeds n.a. n.a. PMID[8991944]
NPO26234 Annona muricata Species Annonaceae Eukaryota Leaves n.a. n.a. PMID[9584396]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[COCONUT]
NPO26234 Annona muricata Species Annonaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26234 Annona muricata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26234 Annona muricata 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
NPT378 Cell line NCI/ADR-RES Homo sapiens IC50 > 1000.0 ug.mL-1 PMID[9207950]

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 NPC608614 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 NPC606740
0.92 High Similarity NPC231096
0.92 High Similarity NPC475581
0.92 High Similarity NPC62118
0.92 High Similarity NPC132496
0.92 High Similarity NPC107717
0.92 High Similarity NPC488252
0.8627 High Similarity NPC473478
0.8627 High Similarity NPC473651
0.8627 High Similarity NPC66346
0.8462 Intermediate Similarity NPC283085
0.8302 Intermediate Similarity NPC233551
0.8302 Intermediate Similarity NPC40376
0.8302 Intermediate Similarity NPC21208
0.8077 Intermediate Similarity NPC20621
0.8077 Intermediate Similarity NPC318963
0.8077 Intermediate Similarity NPC605101
0.8 Intermediate Similarity NPC480081
0.7736 Intermediate Similarity NPC329615
0.7679 Intermediate Similarity NPC91067
0.75 Intermediate Similarity NPC134865
0.75 Intermediate Similarity NPC103523
0.75 Intermediate Similarity NPC488627
0.75 Intermediate Similarity NPC488631
0.7458 Intermediate Similarity NPC279267
0.7308 Intermediate Similarity NPC232555
0.7308 Intermediate Similarity NPC171174
0.7308 Intermediate Similarity NPC114694
0.7308 Intermediate Similarity NPC485248
0.7308 Intermediate Similarity NPC142117
0.7308 Intermediate Similarity NPC480249
0.7308 Intermediate Similarity NPC485249
0.7308 Intermediate Similarity NPC240695
0.7222 Intermediate Similarity NPC65930
0.717 Intermediate Similarity NPC488632
0.7143 Intermediate Similarity NPC169511
0.7143 Intermediate Similarity NPC287164
0.7143 Intermediate Similarity NPC234077
0.7115 Intermediate Similarity NPC473669
0.7059 Intermediate Similarity NPC606043
0.7037 Intermediate Similarity NPC280621
0.7037 Intermediate Similarity NPC48338
0.7037 Intermediate Similarity NPC488628
0.6923 Remote Similarity NPC107986
0.6923 Remote Similarity NPC223871
0.6923 Remote Similarity NPC231009
0.6923 Remote Similarity NPC103284
0.6923 Remote Similarity NPC110710
0.6923 Remote Similarity NPC1083
0.6923 Remote Similarity NPC82795
0.6923 Remote Similarity NPC286338
0.6923 Remote Similarity NPC603931
0.6923 Remote Similarity NPC604237
0.6909 Remote Similarity NPC42598
0.6852 Remote Similarity NPC47937
0.6852 Remote Similarity NPC477011
0.6792 Remote Similarity NPC488253
0.6792 Remote Similarity NPC488251
0.6727 Remote Similarity NPC241360
0.6727 Remote Similarity NPC293136
0.6724 Remote Similarity NPC480082
0.6667 Remote Similarity NPC81045
0.6667 Remote Similarity NPC39754
0.6667 Remote Similarity NPC171135
0.6667 Remote Similarity NPC61257
0.6667 Remote Similarity NPC320569
0.6667 Remote Similarity NPC133730
0.6667 Remote Similarity NPC191929
0.6667 Remote Similarity NPC100454
0.6667 Remote Similarity NPC242364
0.6667 Remote Similarity NPC172821
0.6667 Remote Similarity NPC274446
0.6667 Remote Similarity NPC485251
0.6667 Remote Similarity NPC151403
0.6667 Remote Similarity NPC261952
0.6667 Remote Similarity NPC605171
0.6613 Remote Similarity NPC482766
0.6552 Remote Similarity NPC258068
0.6552 Remote Similarity NPC476583
0.6545 Remote Similarity NPC93794
0.6545 Remote Similarity NPC473504
0.6545 Remote Similarity NPC81778
0.6545 Remote Similarity NPC40066
0.65 Remote Similarity NPC322529
0.6491 Remote Similarity NPC329838
0.6441 Remote Similarity NPC320458
0.6393 Remote Similarity NPC253801
0.6364 Remote Similarity NPC182383
0.6316 Remote Similarity NPC178215
0.6316 Remote Similarity NPC473687
0.6316 Remote Similarity NPC204686
0.6316 Remote Similarity NPC219498
0.6316 Remote Similarity NPC308412
0.6316 Remote Similarity NPC134885
0.6316 Remote Similarity NPC488247
0.6316 Remote Similarity NPC210218
0.6316 Remote Similarity NPC488248
0.6296 Remote Similarity NPC329829
0.629 Remote Similarity NPC473663
0.629 Remote Similarity NPC473723
0.629 Remote Similarity NPC475173
0.623 Remote Similarity NPC488630
0.623 Remote Similarity NPC488625
0.623 Remote Similarity NPC488626
0.6207 Remote Similarity NPC134807
0.6207 Remote Similarity NPC488250
0.6207 Remote Similarity NPC602738
0.62 Remote Similarity NPC608138
0.6167 Remote Similarity NPC488623
0.6167 Remote Similarity NPC488624
0.6167 Remote Similarity NPC488629
0.614 Remote Similarity NPC480079
0.6102 Remote Similarity NPC69082
0.6102 Remote Similarity NPC488249
0.6102 Remote Similarity NPC20339
0.6071 Remote Similarity NPC156804
0.6034 Remote Similarity NPC473904
0.6 Remote Similarity NPC130359
0.6 Remote Similarity NPC14901
0.5965 Remote Similarity NPC488246
0.5965 Remote Similarity NPC480080
0.5965 Remote Similarity NPC600524
0.5965 Remote Similarity NPC608355
0.5926 Remote Similarity NPC112685
0.5862 Remote Similarity NPC219652
0.5862 Remote Similarity NPC473840
0.5806 Remote Similarity NPC239517
0.5763 Remote Similarity NPC132940
0.5741 Remote Similarity NPC73310
0.5741 Remote Similarity NPC473529
0.5741 Remote Similarity NPC180363
0.5741 Remote Similarity NPC94875
0.5741 Remote Similarity NPC11332
0.5741 Remote Similarity NPC145914
0.5741 Remote Similarity NPC601174
0.5741 Remote Similarity NPC601403
0.5741 Remote Similarity NPC603568
0.5741 Remote Similarity NPC604330
0.5741 Remote Similarity NPC608300
0.5741 Remote Similarity NPC611200
0.5741 Remote Similarity NPC611571
0.5714 Remote Similarity NPC100921
0.5714 Remote Similarity NPC475159
0.5714 Remote Similarity NPC131002
0.5714 Remote Similarity NPC473780
0.5714 Remote Similarity NPC477018
0.5714 Remote Similarity NPC604521
0.5667 Remote Similarity NPC20533
0.5593 Remote Similarity NPC25703
0.5577 Remote Similarity NPC609415
0.5574 Remote Similarity NPC473707
0.5574 Remote Similarity NPC477012
0.5484 Remote Similarity NPC473995
0.5484 Remote Similarity NPC488244
0.5469 Remote Similarity NPC473520
0.5439 Remote Similarity NPC25764
0.5439 Remote Similarity NPC235809
0.5439 Remote Similarity NPC39279
0.5439 Remote Similarity NPC39167
0.5439 Remote Similarity NPC292809
0.5439 Remote Similarity NPC202055
0.5439 Remote Similarity NPC606804
0.5439 Remote Similarity NPC607425
0.5439 Remote Similarity NPC608574
0.5424 Remote Similarity NPC473649
0.5424 Remote Similarity NPC473156
0.5424 Remote Similarity NPC154097
0.5424 Remote Similarity NPC163093
0.5424 Remote Similarity NPC159750
0.5424 Remote Similarity NPC73248
0.5424 Remote Similarity NPC282815
0.5424 Remote Similarity NPC470401
0.5424 Remote Similarity NPC600956
0.5424 Remote Similarity NPC610454
0.541 Remote Similarity NPC485250
0.5397 Remote Similarity NPC477014
0.5397 Remote Similarity NPC477013
0.5333 Remote Similarity NPC473671
0.5333 Remote Similarity NPC475268
0.5333 Remote Similarity NPC470400
0.5333 Remote Similarity NPC77871
0.5333 Remote Similarity NPC9678
0.5333 Remote Similarity NPC319036
0.5333 Remote Similarity NPC604764
0.5333 Remote Similarity NPC605867
0.5167 Remote Similarity NPC144415
0.5167 Remote Similarity NPC607439
0.5167 Remote Similarity NPC608157
0.5161 Remote Similarity NPC309211
0.5161 Remote Similarity NPC477010
0.5152 Remote Similarity NPC473905
0.5082 Remote Similarity NPC475616

Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC608614 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