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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC168982

*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
NPT166 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Homo sapiens Ki = 3.0 nM PMID[483292]
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki = 57.7 nM PMID[483292]
NPT2610 Individual Protein Acyl coenzyme A:cholesterol acyltransferase Oryctolagus cuniculus Ki = 38.6 nM PMID[483292]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Ki > 100000.0 nM PMID[483292]
NPT439 Individual Protein Butyrylcholinesterase Homo sapiens Ki > 100000.0 nM PMID[483292]
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Ki = 193.0 nM PMID[483292]
NPT203 Individual Protein Carboxylesterase 2 Homo sapiens Inhibition = 90.0 % PMID[483292]

☑ 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 NPC168982 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
0.9643 High Similarity NPC221192
0.9643 High Similarity NPC29561
0.9643 High Similarity NPC42403
0.9643 High Similarity NPC153439
0.9643 High Similarity NPC4962
0.9643 High Similarity NPC222997
0.9643 High Similarity NPC79887
0.9643 High Similarity NPC196434
0.9286 High Similarity NPC38859
0.9286 High Similarity NPC198118
0.9286 High Similarity NPC295442
0.9 High Similarity NPC225318
0.9 High Similarity NPC268596
0.9 High Similarity NPC76608
0.9 High Similarity NPC16578
0.9 High Similarity NPC149101
0.8571 High Similarity NPC79591
0.8485 Intermediate Similarity NPC301919
0.8333 Intermediate Similarity NPC158107
0.8214 Intermediate Similarity NPC66624
0.7857 Intermediate Similarity NPC30338
0.7812 Intermediate Similarity NPC261991
0.7812 Intermediate Similarity NPC49151
0.7812 Intermediate Similarity NPC254713
0.7812 Intermediate Similarity NPC179831
0.7812 Intermediate Similarity NPC262505
0.7778 Intermediate Similarity NPC141634
0.75 Intermediate Similarity NPC33928
0.75 Intermediate Similarity NPC223315
0.7353 Intermediate Similarity NPC49615
0.7179 Intermediate Similarity NPC18397
0.7143 Intermediate Similarity NPC222945
0.7143 Intermediate Similarity NPC32603
0.7143 Intermediate Similarity NPC156630
0.7105 Intermediate Similarity NPC45270
0.7105 Intermediate Similarity NPC135077
0.7105 Intermediate Similarity NPC59570
0.7105 Intermediate Similarity NPC215118
0.7027 Intermediate Similarity NPC201622
0.7027 Intermediate Similarity NPC305660
0.7027 Intermediate Similarity NPC54980
0.7027 Intermediate Similarity NPC22903
0.7 Intermediate Similarity NPC76051
0.7 Intermediate Similarity NPC74845
0.7 Intermediate Similarity NPC129976
0.697 Remote Similarity NPC321646
0.6897 Remote Similarity NPC185768
0.6875 Remote Similarity NPC32279
0.6842 Remote Similarity NPC201844
0.6842 Remote Similarity NPC14227
0.6842 Remote Similarity NPC219536
0.6842 Remote Similarity NPC31551
0.6842 Remote Similarity NPC301585
0.6842 Remote Similarity NPC154186
0.6842 Remote Similarity NPC301696
0.6842 Remote Similarity NPC113928
0.6842 Remote Similarity NPC261080
0.6842 Remote Similarity NPC279026
0.6829 Remote Similarity NPC469781
0.6786 Remote Similarity NPC141986
0.6757 Remote Similarity NPC69245
0.6667 Remote Similarity NPC149299
0.6667 Remote Similarity NPC250028
0.6667 Remote Similarity NPC256163
0.6667 Remote Similarity NPC28598
0.6667 Remote Similarity NPC161097
0.6667 Remote Similarity NPC40597
0.6667 Remote Similarity NPC12156
0.6585 Remote Similarity NPC317128
0.6562 Remote Similarity NPC100997
0.65 Remote Similarity NPC307783
0.65 Remote Similarity NPC209970
0.65 Remote Similarity NPC171736
0.65 Remote Similarity NPC53541
0.65 Remote Similarity NPC149184
0.65 Remote Similarity NPC196924
0.65 Remote Similarity NPC216630
0.6429 Remote Similarity NPC287231
0.6429 Remote Similarity NPC47363
0.6429 Remote Similarity NPC147212
0.641 Remote Similarity NPC294085
0.641 Remote Similarity NPC223249
0.641 Remote Similarity NPC118968
0.641 Remote Similarity NPC214610
0.641 Remote Similarity NPC183424
0.641 Remote Similarity NPC80234
0.6389 Remote Similarity NPC248190
0.6341 Remote Similarity NPC67462
0.6341 Remote Similarity NPC236579
0.6341 Remote Similarity NPC473674
0.6341 Remote Similarity NPC203531
0.6333 Remote Similarity NPC254524
0.6316 Remote Similarity NPC220061
0.6279 Remote Similarity NPC52700
0.6279 Remote Similarity NPC105329
0.6279 Remote Similarity NPC63182
0.6279 Remote Similarity NPC145045
0.625 Remote Similarity NPC165533
0.625 Remote Similarity NPC59581
0.6216 Remote Similarity NPC218357
0.6216 Remote Similarity NPC121215
0.619 Remote Similarity NPC19305
0.619 Remote Similarity NPC255837
0.619 Remote Similarity NPC171783
0.6154 Remote Similarity NPC268826
0.6136 Remote Similarity NPC98246
0.6136 Remote Similarity NPC285814
0.6136 Remote Similarity NPC328497
0.6136 Remote Similarity NPC173996
0.6136 Remote Similarity NPC326957
0.6136 Remote Similarity NPC131981
0.6136 Remote Similarity NPC83187
0.6136 Remote Similarity NPC324004
0.6136 Remote Similarity NPC40249
0.6098 Remote Similarity NPC141914
0.6098 Remote Similarity NPC103286
0.6098 Remote Similarity NPC474361
0.6098 Remote Similarity NPC163746
0.6087 Remote Similarity NPC474391
0.6071 Remote Similarity NPC171188
0.6071 Remote Similarity NPC211453
0.6053 Remote Similarity NPC154642
0.6053 Remote Similarity NPC80396
0.6053 Remote Similarity NPC155263
0.6047 Remote Similarity NPC8219
0.6047 Remote Similarity NPC273545
0.6047 Remote Similarity NPC55023
0.6 Remote Similarity NPC13105
0.6 Remote Similarity NPC200618
0.6 Remote Similarity NPC131770
0.6 Remote Similarity NPC20017
0.6 Remote Similarity NPC106872
0.6 Remote Similarity NPC294440
0.5957 Remote Similarity NPC477458
0.5952 Remote Similarity NPC289686
0.5952 Remote Similarity NPC71317
0.5952 Remote Similarity NPC129972
0.5952 Remote Similarity NPC301528
0.5946 Remote Similarity NPC57499
0.5938 Remote Similarity NPC227197
0.5938 Remote Similarity NPC307594
0.5909 Remote Similarity NPC12438
0.5909 Remote Similarity NPC314679
0.5909 Remote Similarity NPC30195
0.5897 Remote Similarity NPC109026
0.587 Remote Similarity NPC258672
0.587 Remote Similarity NPC304162
0.587 Remote Similarity NPC247786
0.587 Remote Similarity NPC293343
0.587 Remote Similarity NPC145311
0.5854 Remote Similarity NPC48930
0.5778 Remote Similarity NPC21844
0.575 Remote Similarity NPC92863
0.575 Remote Similarity NPC73245
0.575 Remote Similarity NPC155880
0.5745 Remote Similarity NPC55678
0.5745 Remote Similarity NPC90904
0.5745 Remote Similarity NPC116906
0.5714 Remote Similarity NPC325452
0.5714 Remote Similarity NPC474141
0.5714 Remote Similarity NPC248139
0.5714 Remote Similarity NPC248763
0.5676 Remote Similarity NPC286695
0.5676 Remote Similarity NPC175342
0.5652 Remote Similarity NPC324793
0.5652 Remote Similarity NPC216130
0.5652 Remote Similarity NPC477878
0.5641 Remote Similarity NPC134782
0.5641 Remote Similarity NPC80641
0.5625 Remote Similarity NPC314084
0.5625 Remote Similarity NPC164646
0.5625 Remote Similarity NPC236623
0.5625 Remote Similarity NPC91093
0.5625 Remote Similarity NPC287811
0.5625 Remote Similarity NPC274182
0.561 Remote Similarity NPC81263
0.561 Remote Similarity NPC3531
0.56 Remote Similarity NPC288296
0.56 Remote Similarity NPC202850
0.56 Remote Similarity NPC319589
0.56 Remote Similarity NPC63396
0.56 Remote Similarity NPC53245

  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 NPC168982 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
0.7027 Intermediate Similarity NPD3206 Approved
0.6842 Remote Similarity NPD633 Phase 3
0.6842 Remote Similarity NPD9448 Phase 2
0.65 Remote Similarity NPD2270 Approved
0.6429 Remote Similarity NPD2699 Approved
0.641 Remote Similarity NPD9655 Approved
0.6341 Remote Similarity NPD387 Clinical (unspecified phase)
0.6136 Remote Similarity NPD345 Approved
0.6136 Remote Similarity NPD343 Approved
0.6136 Remote Similarity NPD344 Approved
0.6047 Remote Similarity NPD3199 Clinical (unspecified phase)
0.5909 Remote Similarity NPD634 Phase 3
0.5897 Remote Similarity NPD9449 Clinical (unspecified phase)
0.5789 Remote Similarity NPD9447 Approved
0.5714 Remote Similarity NPD62 Approved
0.5652 Remote Similarity NPD6125 Clinical (unspecified phase)
0.561 Remote Similarity NPD77 Approved
0.561 Remote Similarity NPD9450 Approved
0.56 Remote Similarity NPD615 Clinical (unspecified phase)

  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