Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC217161

*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
NPT32 Organism Mus musculus Mus musculus LD50 = 1600.0 mg.kg-1 PMID[515398]
NPT2 Others Unspecified Potency n.a. 55977.8 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 NPC217161 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
0.7778 Intermediate Similarity NPC308418
0.75 Intermediate Similarity NPC60675
0.75 Intermediate Similarity NPC169098
0.75 Intermediate Similarity NPC297363
0.7273 Intermediate Similarity NPC20903
0.6923 Remote Similarity NPC63598
0.6818 Remote Similarity NPC87137
0.6757 Remote Similarity NPC98098
0.6757 Remote Similarity NPC224651
0.6739 Remote Similarity NPC221467
0.6667 Remote Similarity NPC107877
0.6667 Remote Similarity NPC314668
0.6667 Remote Similarity NPC230726
0.6596 Remote Similarity NPC43053
0.6585 Remote Similarity NPC8270
0.6522 Remote Similarity NPC122212
0.6522 Remote Similarity NPC137419
0.6452 Remote Similarity NPC181153
0.6429 Remote Similarity NPC159773
0.6429 Remote Similarity NPC221250
0.6364 Remote Similarity NPC304079
0.6364 Remote Similarity NPC6963
0.6341 Remote Similarity NPC298413
0.6279 Remote Similarity NPC102879
0.62 Remote Similarity NPC474127
0.6176 Remote Similarity NPC149209
0.617 Remote Similarity NPC126184
0.6111 Remote Similarity NPC61066
0.6111 Remote Similarity NPC280312
0.6111 Remote Similarity NPC122768
0.6111 Remote Similarity NPC104195
0.6111 Remote Similarity NPC151140
0.6087 Remote Similarity NPC308331
0.6 Remote Similarity NPC9290
0.6 Remote Similarity NPC51329
0.6 Remote Similarity NPC312547
0.5946 Remote Similarity NPC241404
0.5909 Remote Similarity NPC41409
0.5909 Remote Similarity NPC190649
0.5849 Remote Similarity NPC249850
0.5849 Remote Similarity NPC283502
0.5849 Remote Similarity NPC293437
0.5849 Remote Similarity NPC135863
0.5789 Remote Similarity NPC280532
0.5789 Remote Similarity NPC212144
0.5789 Remote Similarity NPC328569
0.5778 Remote Similarity NPC40805
0.5741 Remote Similarity NPC471619
0.5741 Remote Similarity NPC254095
0.5714 Remote Similarity NPC286233
0.5676 Remote Similarity NPC323552
0.5676 Remote Similarity NPC292641
0.5676 Remote Similarity NPC174368
0.566 Remote Similarity NPC51846
0.5641 Remote Similarity NPC109034
0.5625 Remote Similarity NPC68577
0.561 Remote Similarity NPC65353
0.56 Remote Similarity NPC15129

  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 NPC217161 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
0.7273 Intermediate Similarity NPD8187 Phase 3
0.6857 Remote Similarity NPD9114 Clinical (unspecified phase)
0.6757 Remote Similarity NPD8573 Approved
0.6512 Remote Similarity NPD9411 Phase 1
0.6452 Remote Similarity NPD8201 Phase 2
0.619 Remote Similarity NPD8839 Phase 3
0.5833 Remote Similarity NPD4220 Pre-registration
0.5714 Remote Similarity NPD8189 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