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: NPC280532

*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
NPT591 Individual Protein Glycogen synthase kinase-3 beta Homo sapiens Inhibition = 2.9 % PMID[468433]
NPT676 Individual Protein Glycogen synthase kinase-3 alpha Homo sapiens Control = 88.3 % PMID[468432]
NPT2 Others Unspecified Control = 56.1 % PMID[468432]
NPT2 Others Unspecified Potency n.a. 61.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27535.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set

☑ 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 NPC280532 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
0.931 High Similarity NPC151140
0.931 High Similarity NPC104195
0.931 High Similarity NPC61066
0.931 High Similarity NPC122768
0.8276 Intermediate Similarity NPC230726
0.8276 Intermediate Similarity NPC149209
0.8182 Intermediate Similarity NPC307027
0.8065 Intermediate Similarity NPC174368
0.8056 Intermediate Similarity NPC3531
0.8 Intermediate Similarity NPC252843
0.7941 Intermediate Similarity NPC316685
0.7778 Intermediate Similarity NPC38930
0.7778 Intermediate Similarity NPC325454
0.7667 Intermediate Similarity NPC314668
0.7632 Intermediate Similarity NPC248763
0.7632 Intermediate Similarity NPC325452
0.7368 Intermediate Similarity NPC240109
0.7353 Intermediate Similarity NPC175342
0.7273 Intermediate Similarity NPC21374
0.7143 Intermediate Similarity NPC7814
0.7143 Intermediate Similarity NPC127142
0.7105 Intermediate Similarity NPC222792
0.7105 Intermediate Similarity NPC316217
0.7 Intermediate Similarity NPC310220
0.697 Remote Similarity NPC292641
0.6905 Remote Similarity NPC314679
0.6897 Remote Similarity NPC181153
0.6857 Remote Similarity NPC18224
0.6857 Remote Similarity NPC35371
0.6857 Remote Similarity NPC125575
0.6857 Remote Similarity NPC94196
0.6857 Remote Similarity NPC168714
0.6857 Remote Similarity NPC178643
0.6857 Remote Similarity NPC328710
0.6857 Remote Similarity NPC41007
0.6829 Remote Similarity NPC319680
0.6774 Remote Similarity NPC227197
0.6774 Remote Similarity NPC28246
0.6765 Remote Similarity NPC241404
0.6765 Remote Similarity NPC198126
0.6765 Remote Similarity NPC320981
0.6757 Remote Similarity NPC155263
0.6667 Remote Similarity NPC236709
0.6667 Remote Similarity NPC55023
0.6667 Remote Similarity NPC281943
0.6667 Remote Similarity NPC317739
0.6591 Remote Similarity NPC477878
0.6591 Remote Similarity NPC324793
0.6579 Remote Similarity NPC14608
0.6579 Remote Similarity NPC109026
0.6579 Remote Similarity NPC158179
0.6579 Remote Similarity NPC206924
0.6571 Remote Similarity NPC212144
0.6571 Remote Similarity NPC328569
0.6562 Remote Similarity NPC211250
0.6512 Remote Similarity NPC133771
0.6486 Remote Similarity NPC168052
0.6486 Remote Similarity NPC191084
0.6486 Remote Similarity NPC250870
0.6486 Remote Similarity NPC317203
0.6444 Remote Similarity NPC226027
0.6444 Remote Similarity NPC84636
0.6444 Remote Similarity NPC43204
0.6444 Remote Similarity NPC174246
0.6429 Remote Similarity NPC325097
0.6429 Remote Similarity NPC132307
0.6429 Remote Similarity NPC126925
0.641 Remote Similarity NPC73245
0.6364 Remote Similarity NPC143211
0.6364 Remote Similarity NPC21844
0.6316 Remote Similarity NPC134782
0.6316 Remote Similarity NPC5505
0.625 Remote Similarity NPC301696
0.625 Remote Similarity NPC14227
0.625 Remote Similarity NPC279026
0.625 Remote Similarity NPC301585
0.625 Remote Similarity NPC201844
0.625 Remote Similarity NPC261080
0.625 Remote Similarity NPC113928
0.625 Remote Similarity NPC154186
0.625 Remote Similarity NPC307594
0.6154 Remote Similarity NPC317945
0.6129 Remote Similarity NPC8187
0.6129 Remote Similarity NPC203105
0.6111 Remote Similarity NPC12904
0.6087 Remote Similarity NPC245027
0.6087 Remote Similarity NPC162620
0.6087 Remote Similarity NPC62045
0.6061 Remote Similarity NPC166804
0.6061 Remote Similarity NPC201132
0.6061 Remote Similarity NPC286233
0.6053 Remote Similarity NPC155872
0.6 Remote Similarity NPC268826
0.6 Remote Similarity NPC248139
0.6 Remote Similarity NPC180423
0.6 Remote Similarity NPC316546
0.6 Remote Similarity NPC127696
0.5952 Remote Similarity NPC103286
0.5952 Remote Similarity NPC171736
0.5952 Remote Similarity NPC209970
0.5952 Remote Similarity NPC307783
0.5952 Remote Similarity NPC216630
0.5952 Remote Similarity NPC196924
0.5952 Remote Similarity NPC163746
0.5952 Remote Similarity NPC149184
0.5946 Remote Similarity NPC14778
0.5946 Remote Similarity NPC286695
0.5938 Remote Similarity NPC23071
0.5938 Remote Similarity NPC91093
0.5938 Remote Similarity NPC256186
0.5918 Remote Similarity NPC72722
0.5897 Remote Similarity NPC9294
0.5882 Remote Similarity NPC276332
0.5882 Remote Similarity NPC39869
0.5882 Remote Similarity NPC248233
0.5882 Remote Similarity NPC100997
0.5862 Remote Similarity NPC68873
0.5854 Remote Similarity NPC81263
0.5854 Remote Similarity NPC118968
0.5854 Remote Similarity NPC183424
0.5854 Remote Similarity NPC214610
0.5854 Remote Similarity NPC294085
0.5854 Remote Similarity NPC329545
0.5833 Remote Similarity NPC302611
0.5833 Remote Similarity NPC16947
0.5833 Remote Similarity NPC322946
0.5833 Remote Similarity NPC48162
0.5814 Remote Similarity NPC67462
0.5814 Remote Similarity NPC71317
0.5814 Remote Similarity NPC129972
0.5814 Remote Similarity NPC289686
0.5814 Remote Similarity NPC301528
0.5806 Remote Similarity NPC222945
0.5806 Remote Similarity NPC83723
0.5789 Remote Similarity NPC248190
0.5789 Remote Similarity NPC57499
0.5789 Remote Similarity NPC217161
0.5789 Remote Similarity NPC154396
0.5778 Remote Similarity NPC282440
0.5778 Remote Similarity NPC308301
0.5758 Remote Similarity NPC41485
0.5758 Remote Similarity NPC32280
0.5758 Remote Similarity NPC304927
0.5758 Remote Similarity NPC289974
0.5758 Remote Similarity NPC3693
0.5745 Remote Similarity NPC328378
0.5745 Remote Similarity NPC293378
0.5745 Remote Similarity NPC476469
0.5714 Remote Similarity NPC317680
0.5714 Remote Similarity NPC287782
0.5714 Remote Similarity NPC168375
0.5714 Remote Similarity NPC326992
0.5714 Remote Similarity NPC66043
0.5714 Remote Similarity NPC121517
0.5686 Remote Similarity NPC67367
0.5682 Remote Similarity NPC255837
0.5682 Remote Similarity NPC74845
0.5682 Remote Similarity NPC19305
0.5676 Remote Similarity NPC228727
0.5641 Remote Similarity NPC121215
0.5641 Remote Similarity NPC156630
0.5625 Remote Similarity NPC185768
0.5625 Remote Similarity NPC33928
0.561 Remote Similarity NPC128713
0.561 Remote Similarity NPC18188
0.56 Remote Similarity NPC19676
0.56 Remote Similarity NPC323401
0.56 Remote Similarity NPC65985

  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 NPC280532 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
0.8056 Intermediate Similarity NPD77 Approved
0.8056 Intermediate Similarity NPD9450 Approved
0.7838 Intermediate Similarity NPD9635 Discontinued
0.7429 Intermediate Similarity NPD9447 Approved
0.7419 Intermediate Similarity NPD8990 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8857 Approved
0.7027 Intermediate Similarity NPD9449 Clinical (unspecified phase)
0.6905 Remote Similarity NPD634 Phase 3
0.6897 Remote Similarity NPD8201 Phase 2
0.6897 Remote Similarity NPD8615 Phase 2
0.6897 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6765 Remote Similarity NPD8590 Approved
0.6765 Remote Similarity NPD8618 Approved
0.6667 Remote Similarity NPD8593 Approved
0.6667 Remote Similarity NPD8594 Approved
0.6471 Remote Similarity NPD8619 Approved
0.6471 Remote Similarity NPD8617 Approved
0.6444 Remote Similarity NPD9017 Approved
0.6429 Remote Similarity NPD8975 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8798 Approved
0.6341 Remote Similarity NPD9116 Phase 1
0.6279 Remote Similarity NPD8974 Clinical (unspecified phase)
0.625 Remote Similarity NPD633 Phase 3
0.625 Remote Similarity NPD9448 Phase 2
0.6087 Remote Similarity NPD9018 Approved
0.6061 Remote Similarity NPD8189 Approved
0.6042 Remote Similarity NPD3186 Phase 1
0.6 Remote Similarity NPD62 Approved
0.5952 Remote Similarity NPD2270 Approved
0.5882 Remote Similarity NPD106 Approved
0.587 Remote Similarity NPD2266 Phase 2
0.5862 Remote Similarity NPD7364 Approved
0.5862 Remote Similarity NPD8200 Phase 2
0.5854 Remote Similarity NPD9655 Approved
0.5833 Remote Similarity NPD9441 Phase 2
0.58 Remote Similarity NPD615 Clinical (unspecified phase)
0.5778 Remote Similarity NPD8801 Approved
0.5758 Remote Similarity NPD8591 Approved
0.5758 Remote Similarity NPD8592 Approved
0.5745 Remote Similarity NPD9129 Approved
0.5745 Remote Similarity NPD8947 Approved
0.5745 Remote Similarity NPD71 Approved
0.5745 Remote Similarity NPD9126 Approved
0.5745 Remote Similarity NPD8946 Approved
0.5686 Remote Similarity NPD9454 Approved
0.5682 Remote Similarity NPD9411 Phase 1
0.5652 Remote Similarity NPD8850 Approved
0.5641 Remote Similarity NPD8596 Approved
0.561 Remote Similarity NPD8623 Phase 1

  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