Structure

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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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Similar NPs/Drugs  

  Natural Product: NPC122676

*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
NPT2 Others Unspecified Potency n.a. 1283.2 nM PubChem BioAssay data set
NPT1572 Protein Family Glycogen synthase kinase-3 Homo sapiens IC50 > 100000.0 nM PMID[485942]
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana MIC = 250.0 ug.mL-1 PMID[485943]

☑ 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 NPC122676 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 NPC147824
0.7879 Intermediate Similarity NPC323552
0.7692 Intermediate Similarity NPC281043
0.7568 Intermediate Similarity NPC9290
0.7436 Intermediate Similarity NPC298413
0.7317 Intermediate Similarity NPC41409
0.7273 Intermediate Similarity NPC90490
0.725 Intermediate Similarity NPC297608
0.725 Intermediate Similarity NPC250954
0.7143 Intermediate Similarity NPC103560
0.7111 Intermediate Similarity NPC82446
0.7105 Intermediate Similarity NPC65353
0.7027 Intermediate Similarity NPC98098
0.7027 Intermediate Similarity NPC224651
0.6842 Remote Similarity NPC297363
0.6842 Remote Similarity NPC60675
0.6579 Remote Similarity NPC63354
0.65 Remote Similarity NPC107877
0.6429 Remote Similarity NPC203382
0.64 Remote Similarity NPC159535
0.64 Remote Similarity NPC151761
0.6341 Remote Similarity NPC63598
0.625 Remote Similarity NPC275316
0.625 Remote Similarity NPC15789
0.617 Remote Similarity NPC128520
0.6154 Remote Similarity NPC245002
0.6154 Remote Similarity NPC230296
0.6136 Remote Similarity NPC57923
0.6111 Remote Similarity NPC20903
0.6047 Remote Similarity NPC8270
0.5962 Remote Similarity NPC478117
0.5926 Remote Similarity NPC189700
0.5926 Remote Similarity NPC474084
0.5918 Remote Similarity NPC236338
0.5909 Remote Similarity NPC221250
0.5854 Remote Similarity NPC308418
0.5778 Remote Similarity NPC102879
0.5778 Remote Similarity NPC190649
0.5745 Remote Similarity NPC270706
0.5714 Remote Similarity NPC234084
0.5714 Remote Similarity NPC130953
0.5714 Remote Similarity NPC98519
0.5714 Remote Similarity NPC126184
0.5686 Remote Similarity NPC191643
0.5652 Remote Similarity NPC40805
0.5625 Remote Similarity NPC128280

  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 NPC122676 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
0.7838 Intermediate Similarity NPD9115 Approved
0.7027 Intermediate Similarity NPD8573 Approved
0.6111 Remote Similarity NPD8187 Phase 3
0.5789 Remote Similarity NPD9114 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