Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC315977

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ 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 NP ID 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT5957 Individual Protein Glutamine synthetase Lolium perenne IC50 = 2432000.0 nM PMID[517719]
NPT5957 Individual Protein Glutamine synthetase Lolium perenne IC50 = 137000.0 nM PMID[517719]
NPT5957 Individual Protein Glutamine synthetase Lolium perenne IC50 = 31000.0 nM PMID[517719]
NPT2 Others Unspecified IC50 = 1900.0 nM PMID[517718]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 255.5 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 212.3 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 186.9 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 164.8 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 384.5 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 353.1 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 320.2 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 243.8 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 427.9 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 332.2 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 304.4 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Activity = 224.7 ug PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum Ratio = 2.8 n.a. PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum GR50 = 0.45 KgAi/ha PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum GR50 = 0.18 KgAi/ha PMID[517719]
NPT596 Organism Lolium multiflorum Lolium multiflorum GR50 = 0.15 KgAi/ha PMID[517719]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC315977 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8043 Intermediate Similarity NPC121517
0.8043 Intermediate Similarity NPC168375
0.8043 Intermediate Similarity NPC326992
0.7708 Intermediate Similarity NPC291186
0.7708 Intermediate Similarity NPC167986
0.7551 Intermediate Similarity NPC325097
0.7551 Intermediate Similarity NPC132307
0.7551 Intermediate Similarity NPC126925
0.75 Intermediate Similarity NPC286989
0.74 Intermediate Similarity NPC327698
0.74 Intermediate Similarity NPC118459
0.7292 Intermediate Similarity NPC53449
0.7292 Intermediate Similarity NPC66043
0.7174 Intermediate Similarity NPC272614
0.7174 Intermediate Similarity NPC116709
0.7174 Intermediate Similarity NPC21290
0.7059 Intermediate Similarity NPC329263
0.7059 Intermediate Similarity NPC285322
0.7059 Intermediate Similarity NPC208793
0.7018 Intermediate Similarity NPC313263
0.6923 Remote Similarity NPC49952
0.6923 Remote Similarity NPC136476
0.6863 Remote Similarity NPC198301
0.6852 Remote Similarity NPC162620
0.6852 Remote Similarity NPC170739
0.6852 Remote Similarity NPC174246
0.6852 Remote Similarity NPC270805
0.6852 Remote Similarity NPC245027
0.6852 Remote Similarity NPC226027
0.6852 Remote Similarity NPC62045
0.6852 Remote Similarity NPC152451
0.6852 Remote Similarity NPC193989
0.6852 Remote Similarity NPC43204
0.6852 Remote Similarity NPC93888
0.6852 Remote Similarity NPC84636
0.6792 Remote Similarity NPC136159
0.6727 Remote Similarity NPC273330
0.6727 Remote Similarity NPC125736
0.6727 Remote Similarity NPC137958
0.6667 Remote Similarity NPC140872
0.6667 Remote Similarity NPC63621
0.6667 Remote Similarity NPC153370
0.6667 Remote Similarity NPC93081
0.6604 Remote Similarity NPC297220
0.6604 Remote Similarity NPC185755
0.6604 Remote Similarity NPC213876
0.6604 Remote Similarity NPC309658
0.66 Remote Similarity NPC237525
0.66 Remote Similarity NPC326212
0.6552 Remote Similarity NPC2801
0.6552 Remote Similarity NPC102815
0.6545 Remote Similarity NPC324825
0.6545 Remote Similarity NPC328378
0.6545 Remote Similarity NPC316231
0.6545 Remote Similarity NPC112890
0.6531 Remote Similarity NPC18188
0.6491 Remote Similarity NPC317815
0.6481 Remote Similarity NPC204364
0.6458 Remote Similarity NPC9294
0.6379 Remote Similarity NPC183845
0.6379 Remote Similarity NPC321118
0.6379 Remote Similarity NPC316889
0.6379 Remote Similarity NPC279661
0.6296 Remote Similarity NPC198196
0.6271 Remote Similarity NPC327831
0.6207 Remote Similarity NPC190184
0.6207 Remote Similarity NPC197087
0.6182 Remote Similarity NPC181588
0.6167 Remote Similarity NPC38463
0.6167 Remote Similarity NPC325985
0.6154 Remote Similarity NPC317691
0.6154 Remote Similarity NPC219143
0.6154 Remote Similarity NPC326808
0.6154 Remote Similarity NPC254482
0.6154 Remote Similarity NPC226265
0.6154 Remote Similarity NPC110533
0.614 Remote Similarity NPC114990
0.6102 Remote Similarity NPC322091
0.6102 Remote Similarity NPC60672
0.6071 Remote Similarity NPC227850
0.6066 Remote Similarity NPC278209
0.6038 Remote Similarity NPC276294
0.6034 Remote Similarity NPC200550
0.6034 Remote Similarity NPC155156
0.6 Remote Similarity NPC322573
0.6 Remote Similarity NPC228932
0.5968 Remote Similarity NPC190385
0.5968 Remote Similarity NPC176164
0.5968 Remote Similarity NPC189301
0.5932 Remote Similarity NPC329495
0.5926 Remote Similarity NPC323974
0.5893 Remote Similarity NPC118187
0.5893 Remote Similarity NPC316168
0.5873 Remote Similarity NPC327748
0.5873 Remote Similarity NPC321536
0.5873 Remote Similarity NPC321468
0.5873 Remote Similarity NPC317143
0.5873 Remote Similarity NPC254541
0.5873 Remote Similarity NPC316826
0.5833 Remote Similarity NPC114517
0.5818 Remote Similarity NPC191136
0.5806 Remote Similarity NPC317147
0.5806 Remote Similarity NPC318260
0.5789 Remote Similarity NPC327542
0.5789 Remote Similarity NPC318523
0.5781 Remote Similarity NPC321419
0.5781 Remote Similarity NPC177191
0.5781 Remote Similarity NPC327170
0.5781 Remote Similarity NPC143722
0.5781 Remote Similarity NPC329564
0.5741 Remote Similarity NPC107645
0.5714 Remote Similarity NPC11433
0.5714 Remote Similarity NPC245346
0.5714 Remote Similarity NPC112224
0.5714 Remote Similarity NPC43169
0.5714 Remote Similarity NPC93861
0.5714 Remote Similarity NPC302003
0.5714 Remote Similarity NPC327895
0.5692 Remote Similarity NPC322206
0.5667 Remote Similarity NPC263065
0.5667 Remote Similarity NPC189178
0.5652 Remote Similarity NPC126681
0.5625 Remote Similarity NPC268927
0.5625 Remote Similarity NPC276928
0.5625 Remote Similarity NPC64250
0.5625 Remote Similarity NPC320598
0.5614 Remote Similarity NPC101249

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC315977 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7708 Intermediate Similarity NPD8805 Approved
0.7708 Intermediate Similarity NPD8804 Approved
0.7551 Intermediate Similarity NPD8798 Approved
0.7174 Intermediate Similarity NPD8211 Approved
0.7174 Intermediate Similarity NPD8210 Phase 3
0.7059 Intermediate Similarity NPD8610 Approved
0.7049 Intermediate Similarity NPD1151 Approved
0.6923 Remote Similarity NPD8801 Approved
0.6852 Remote Similarity NPD8624 Approved
0.6852 Remote Similarity NPD9018 Approved
0.6852 Remote Similarity NPD9017 Approved
0.6852 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6852 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6852 Remote Similarity NPD8802 Approved
0.6852 Remote Similarity NPD9021 Approved
0.6727 Remote Similarity NPD8872 Phase 3
0.6727 Remote Similarity NPD8871 Approved
0.6667 Remote Similarity NPD8809 Approved
0.6667 Remote Similarity NPD8808 Approved
0.6667 Remote Similarity NPD8614 Approved
0.6604 Remote Similarity NPD8982 Approved
0.6545 Remote Similarity NPD9044 Approved
0.6531 Remote Similarity NPD8561 Approved
0.6531 Remote Similarity NPD8562 Approved
0.6531 Remote Similarity NPD8623 Phase 1
0.6531 Remote Similarity NPD8563 Approved
0.6491 Remote Similarity NPD8851 Phase 1
0.6471 Remote Similarity NPD8609 Approved
0.6377 Remote Similarity NPD9217 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8873 Approved
0.6296 Remote Similarity NPD9020 Approved
0.6286 Remote Similarity NPD632 Discontinued
0.6271 Remote Similarity NPD8812 Phase 3
0.6271 Remote Similarity NPD8813 Phase 3
0.625 Remote Similarity NPD8177 Approved
0.625 Remote Similarity NPD8178 Approved
0.623 Remote Similarity NPD9433 Approved
0.6207 Remote Similarity NPD8849 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8785 Approved
0.6182 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8216 Approved
0.6154 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6154 Remote Similarity NPD8215 Approved
0.6154 Remote Similarity NPD8214 Approved
0.6 Remote Similarity NPD9432 Discontinued
0.6 Remote Similarity NPD9461 Clinical (unspecified phase)
0.5968 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5926 Remote Similarity NPD9062 Phase 2
0.5926 Remote Similarity NPD9019 Approved
0.5893 Remote Similarity NPD8208 Clinical (unspecified phase)
0.5893 Remote Similarity NPD8209 Phase 2
0.5862 Remote Similarity NPD9025 Approved
0.5714 Remote Similarity NPD8865 Approved
0.569 Remote Similarity NPD8946 Approved
0.569 Remote Similarity NPD8947 Approved
0.5667 Remote Similarity NPD9204 Approved
0.5667 Remote Similarity NPD9205 Approved
0.5652 Remote Similarity NPD7371 Approved
0.5645 Remote Similarity NPD8980 Approved
0.5645 Remote Similarity NPD8979 Approved
0.5645 Remote Similarity NPD8981 Clinical (unspecified phase)
0.5614 Remote Similarity NPD8866 Approved
0.5614 Remote Similarity NPD8850 Approved
0.5614 Remote Similarity NPD8867 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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