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: NPC283626

*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
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 1258.9 nM PMID[543420]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 63.1 nM PMID[543420]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 1458.1 nM PMID[543421]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 25.9 nM PMID[543421]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 18526.0 nM PMID[543421]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 2332.3 nM PMID[543421]
NPT2 Others Unspecified Potency n.a. 155.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6.9 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 NPC283626 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
0.8889 High Similarity NPC234005
0.7333 Intermediate Similarity NPC180423
0.7241 Intermediate Similarity NPC143211
0.7188 Intermediate Similarity NPC108238
0.7143 Intermediate Similarity NPC28246
0.7059 Intermediate Similarity NPC321699
0.7037 Intermediate Similarity NPC203105
0.7 Intermediate Similarity NPC236709
0.6897 Remote Similarity NPC166804
0.6774 Remote Similarity NPC248139
0.6562 Remote Similarity NPC21374
0.6552 Remote Similarity NPC32280
0.6552 Remote Similarity NPC41485
0.6552 Remote Similarity NPC3693
0.6538 Remote Similarity NPC37493
0.6486 Remote Similarity NPC94368
0.6429 Remote Similarity NPC8187
0.641 Remote Similarity NPC190649
0.6364 Remote Similarity NPC12904
0.6333 Remote Similarity NPC211250
0.6333 Remote Similarity NPC149209
0.6207 Remote Similarity NPC110107
0.6176 Remote Similarity NPC41007
0.6176 Remote Similarity NPC286695
0.6176 Remote Similarity NPC178643
0.6176 Remote Similarity NPC168714
0.6176 Remote Similarity NPC217218
0.6176 Remote Similarity NPC35371
0.6176 Remote Similarity NPC99700
0.6129 Remote Similarity NPC248233
0.6061 Remote Similarity NPC302611
0.6061 Remote Similarity NPC198126
0.6 Remote Similarity NPC176500
0.6 Remote Similarity NPC154396
0.6 Remote Similarity NPC7814
0.5938 Remote Similarity NPC317739
0.5938 Remote Similarity NPC281943
0.5862 Remote Similarity NPC23508
0.5854 Remote Similarity NPC40805
0.5833 Remote Similarity NPC289344
0.5806 Remote Similarity NPC127134
0.5806 Remote Similarity NPC201132
0.5758 Remote Similarity NPC292641
0.5758 Remote Similarity NPC151140
0.5758 Remote Similarity NPC122768
0.5758 Remote Similarity NPC127696
0.5758 Remote Similarity NPC61066
0.5758 Remote Similarity NPC174368
0.5758 Remote Similarity NPC104195
0.5714 Remote Similarity NPC322892
0.5714 Remote Similarity NPC273545
0.5676 Remote Similarity NPC1037
0.5676 Remote Similarity NPC154642
0.5676 Remote Similarity NPC80641
0.5676 Remote Similarity NPC80396

  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 NPC283626 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
0.7778 Intermediate Similarity NPD8592 Approved
0.7778 Intermediate Similarity NPD8591 Approved
0.7308 Intermediate Similarity NPD8616 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD8615 Phase 2
0.7 Intermediate Similarity NPD8593 Approved
0.7 Intermediate Similarity NPD8594 Approved
0.697 Remote Similarity NPD900 Approved
0.6774 Remote Similarity NPD62 Approved
0.6364 Remote Similarity NPD8595 Approved
0.625 Remote Similarity NPD8619 Approved
0.625 Remote Similarity NPD8617 Approved
0.6154 Remote Similarity NPD8200 Phase 2
0.6129 Remote Similarity NPD106 Approved
0.6129 Remote Similarity NPD8990 Clinical (unspecified phase)
0.6061 Remote Similarity NPD8618 Approved
0.6 Remote Similarity NPD8857 Approved
0.5833 Remote Similarity NPD8596 Approved
0.5806 Remote Similarity NPD8989 Approved
0.5676 Remote Similarity NPD8597 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