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: NPC314668

*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
NPT111 Cell Line K562 Homo sapiens IC50 = 4500000.0 nM PMID[517860]
NPT111 Cell Line K562 Homo sapiens Erythroid induction = 12.0 % PMID[517860]
NPT111 Cell Line K562 Homo sapiens Erythroid induction = 4.0 % PMID[517860]
NPT111 Cell Line K562 Homo sapiens Erythroid induction = 9.0 % PMID[517860]
NPT111 Cell Line K562 Homo sapiens Erythroid induction = 11.0 % PMID[517860]
NPT111 Cell Line K562 Homo sapiens Erythroid induction = 6.0 % PMID[517860]
NPT21289 SINGLE PROTEIN Free fatty acid receptor 3 Rattus norvegicus EC50 = 500000.0 nM PMID[517862]
NPT2 Others Unspecified Potency n.a. 9819.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24460.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 39090.4 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 NPC314668 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
0.92 High Similarity NPC230726
0.8462 Intermediate Similarity NPC149209
0.8333 Intermediate Similarity NPC181153
0.8276 Intermediate Similarity NPC328569
0.8214 Intermediate Similarity NPC122768
0.8214 Intermediate Similarity NPC61066
0.8214 Intermediate Similarity NPC104195
0.8214 Intermediate Similarity NPC151140
0.7667 Intermediate Similarity NPC280532
0.7667 Intermediate Similarity NPC212144
0.7586 Intermediate Similarity NPC174368
0.7333 Intermediate Similarity NPC241404
0.7308 Intermediate Similarity NPC203105
0.7308 Intermediate Similarity NPC8187
0.7188 Intermediate Similarity NPC307027
0.7143 Intermediate Similarity NPC211250
0.7143 Intermediate Similarity NPC286233
0.7083 Intermediate Similarity NPC68873
0.7 Intermediate Similarity NPC292641
0.697 Remote Similarity NPC316685
0.6875 Remote Similarity NPC14778
0.6875 Remote Similarity NPC175342
0.6786 Remote Similarity NPC41485
0.6786 Remote Similarity NPC28246
0.6786 Remote Similarity NPC32280
0.6774 Remote Similarity NPC198126
0.6774 Remote Similarity NPC320981
0.6774 Remote Similarity NPC16947
0.6765 Remote Similarity NPC9294
0.6667 Remote Similarity NPC236709
0.6667 Remote Similarity NPC217161
0.6667 Remote Similarity NPC7814
0.6667 Remote Similarity NPC127142
0.6571 Remote Similarity NPC252843
0.6552 Remote Similarity NPC201132
0.6552 Remote Similarity NPC3343
0.6552 Remote Similarity NPC166804
0.6538 Remote Similarity NPC260610
0.6471 Remote Similarity NPC191084
0.6471 Remote Similarity NPC168052
0.6471 Remote Similarity NPC250870
0.6452 Remote Similarity NPC127696
0.6429 Remote Similarity NPC94144
0.6429 Remote Similarity NPC110107
0.64 Remote Similarity NPC283245
0.6389 Remote Similarity NPC38930
0.6389 Remote Similarity NPC325454
0.6364 Remote Similarity NPC18224
0.6364 Remote Similarity NPC125575
0.6364 Remote Similarity NPC328710
0.6333 Remote Similarity NPC143211
0.6333 Remote Similarity NPC320704
0.6296 Remote Similarity NPC110344
0.6286 Remote Similarity NPC155263
0.6286 Remote Similarity NPC5505
0.625 Remote Similarity NPC21374
0.6216 Remote Similarity NPC222792
0.6216 Remote Similarity NPC316217
0.6216 Remote Similarity NPC3531
0.6207 Remote Similarity NPC3693
0.6154 Remote Similarity NPC37493
0.6129 Remote Similarity NPC317739
0.6129 Remote Similarity NPC281943
0.6129 Remote Similarity NPC55956
0.6111 Remote Similarity NPC158179
0.6111 Remote Similarity NPC206924
0.6111 Remote Similarity NPC109026
0.6071 Remote Similarity NPC23508
0.6061 Remote Similarity NPC307739
0.6061 Remote Similarity NPC76217
0.6 Remote Similarity NPC317203
0.6 Remote Similarity NPC325165
0.6 Remote Similarity NPC127134
0.5946 Remote Similarity NPC73245
0.5938 Remote Similarity NPC180423
0.5938 Remote Similarity NPC270334
0.5926 Remote Similarity NPC106054
0.5897 Remote Similarity NPC248763
0.5897 Remote Similarity NPC325452
0.5882 Remote Similarity NPC41007
0.5882 Remote Similarity NPC94196
0.5882 Remote Similarity NPC35371
0.5882 Remote Similarity NPC178643
0.5882 Remote Similarity NPC168714
0.5862 Remote Similarity NPC87529
0.5833 Remote Similarity NPC103612
0.5833 Remote Similarity NPC308418
0.5833 Remote Similarity NPC24967
0.5833 Remote Similarity NPC134782
0.5806 Remote Similarity NPC248233
0.5789 Remote Similarity NPC201844
0.5789 Remote Similarity NPC113928
0.5789 Remote Similarity NPC327250
0.5789 Remote Similarity NPC154186
0.5789 Remote Similarity NPC279026
0.5789 Remote Similarity NPC261080
0.5789 Remote Similarity NPC14227
0.5789 Remote Similarity NPC301585
0.5789 Remote Similarity NPC329545
0.5789 Remote Similarity NPC301696
0.5769 Remote Similarity NPC137050
0.5769 Remote Similarity NPC152773
0.5769 Remote Similarity NPC7922
0.5769 Remote Similarity NPC171188
0.5769 Remote Similarity NPC211453
0.5758 Remote Similarity NPC265882
0.5758 Remote Similarity NPC5934
0.5758 Remote Similarity NPC302611
0.575 Remote Similarity NPC310220
0.5714 Remote Similarity NPC222945
0.5714 Remote Similarity NPC88839
0.5714 Remote Similarity NPC83723
0.5676 Remote Similarity NPC317945
0.5641 Remote Similarity NPC121517
0.5641 Remote Similarity NPC240109
0.5641 Remote Similarity NPC66043
0.5641 Remote Similarity NPC53449
0.5641 Remote Similarity NPC168375
0.5641 Remote Similarity NPC326992
0.5625 Remote Similarity NPC88135
0.561 Remote Similarity NPC132307
0.561 Remote Similarity NPC325097
0.561 Remote Similarity NPC126925
0.561 Remote Similarity NPC319680

  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 NPC314668 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
0.8333 Intermediate Similarity NPD8201 Phase 2
0.75 Intermediate Similarity NPD8990 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8189 Approved
0.7083 Intermediate Similarity NPD8200 Phase 2
0.7083 Intermediate Similarity NPD7364 Approved
0.6923 Remote Similarity NPD8616 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8615 Phase 2
0.6774 Remote Similarity NPD8618 Approved
0.6774 Remote Similarity NPD8590 Approved
0.6667 Remote Similarity NPD8593 Approved
0.6667 Remote Similarity NPD8594 Approved
0.6667 Remote Similarity NPD8857 Approved
0.6452 Remote Similarity NPD8619 Approved
0.6452 Remote Similarity NPD8617 Approved
0.6216 Remote Similarity NPD9450 Approved
0.6216 Remote Similarity NPD77 Approved
0.6061 Remote Similarity NPD8202 Approved
0.6061 Remote Similarity NPD8205 Approved
0.6053 Remote Similarity NPD9635 Discontinued
0.6 Remote Similarity NPD8989 Approved
0.5938 Remote Similarity NPD9191 Approved
0.5897 Remote Similarity NPD9116 Phase 1
0.5854 Remote Similarity NPD9658 Clinical (unspecified phase)
0.5833 Remote Similarity NPD48 Approved
0.5833 Remote Similarity NPD7362 Approved
0.5833 Remote Similarity NPD7363 Approved
0.5833 Remote Similarity NPD105 Approved
0.5833 Remote Similarity NPD7365 Approved
0.5833 Remote Similarity NPD49 Approved
0.5833 Remote Similarity NPD47 Approved
0.5833 Remote Similarity NPD50 Approved
0.5806 Remote Similarity NPD106 Approved
0.5789 Remote Similarity NPD9448 Phase 2
0.5789 Remote Similarity NPD633 Phase 3
0.5758 Remote Similarity NPD8203 Approved
0.5758 Remote Similarity NPD54 Approved
0.5758 Remote Similarity NPD8204 Approved
0.5758 Remote Similarity NPD8206 Approved
0.5758 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5758 Remote Similarity NPD55 Approved
0.5758 Remote Similarity NPD8856 Phase 2
0.5714 Remote Similarity NPD8190 Phase 2
0.5667 Remote Similarity NPD8591 Approved
0.5667 Remote Similarity NPD8592 Approved
0.561 Remote Similarity NPD9411 Phase 1
0.561 Remote Similarity NPD8798 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