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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Similar NPs/Drugs  

  Natural Product: NPC110344

*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
NPT27 Others Unspecified log Ks = 2.71 n.a. PMID[527446]
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 134834180.52 nM PMID[527447]
NPT35 Others n.a. LogP = 1.36 n.a. PMID[527448]

☑ 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 NPC110344 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
0.9091 High Similarity NPC94144
0.9048 High Similarity NPC88839
0.8571 High Similarity NPC294703
0.85 High Similarity NPC311000
0.8261 Intermediate Similarity NPC256186
0.8261 Intermediate Similarity NPC23071
0.8261 Intermediate Similarity NPC87529
0.8182 Intermediate Similarity NPC299484
0.7917 Intermediate Similarity NPC190797
0.7826 Intermediate Similarity NPC52403
0.7826 Intermediate Similarity NPC39977
0.75 Intermediate Similarity NPC245688
0.7391 Intermediate Similarity NPC219266
0.7308 Intermediate Similarity NPC276332
0.7308 Intermediate Similarity NPC39869
0.7273 Intermediate Similarity NPC163707
0.7273 Intermediate Similarity NPC236761
0.72 Intermediate Similarity NPC88887
0.72 Intermediate Similarity NPC140389
0.72 Intermediate Similarity NPC275462
0.72 Intermediate Similarity NPC232554
0.7037 Intermediate Similarity NPC52362
0.7 Intermediate Similarity NPC2724
0.6957 Remote Similarity NPC106054
0.6923 Remote Similarity NPC560
0.6818 Remote Similarity NPC152773
0.68 Remote Similarity NPC199270
0.68 Remote Similarity NPC114270
0.6552 Remote Similarity NPC28077
0.6538 Remote Similarity NPC304786
0.6538 Remote Similarity NPC213764
0.6429 Remote Similarity NPC279895
0.6429 Remote Similarity NPC159845
0.6429 Remote Similarity NPC261397
0.6296 Remote Similarity NPC314668
0.6296 Remote Similarity NPC128335
0.6296 Remote Similarity NPC252154
0.6207 Remote Similarity NPC270334
0.6207 Remote Similarity NPC110884
0.6154 Remote Similarity NPC237965
0.6154 Remote Similarity NPC157340
0.6154 Remote Similarity NPC318912
0.6087 Remote Similarity NPC328688
0.6087 Remote Similarity NPC34153
0.6071 Remote Similarity NPC272307
0.6071 Remote Similarity NPC324353
0.6071 Remote Similarity NPC320326
0.6061 Remote Similarity NPC61665
0.6 Remote Similarity NPC24506
0.6 Remote Similarity NPC185041
0.6 Remote Similarity NPC112242
0.6 Remote Similarity NPC236797
0.6 Remote Similarity NPC225783
0.6 Remote Similarity NPC242117
0.6 Remote Similarity NPC147096
0.6 Remote Similarity NPC163556
0.5938 Remote Similarity NPC283682
0.5862 Remote Similarity NPC238135
0.5862 Remote Similarity NPC223195
0.5862 Remote Similarity NPC325345
0.5862 Remote Similarity NPC301586
0.5862 Remote Similarity NPC33415
0.5806 Remote Similarity NPC122962
0.5806 Remote Similarity NPC313303
0.5806 Remote Similarity NPC126915
0.5769 Remote Similarity NPC133819
0.5758 Remote Similarity NPC316685
0.5714 Remote Similarity NPC230726
0.5714 Remote Similarity NPC317724
0.5667 Remote Similarity NPC327718
0.5652 Remote Similarity NPC149567
0.5625 Remote Similarity NPC1748
0.5625 Remote Similarity NPC291158
0.5625 Remote Similarity NPC181516
0.5625 Remote Similarity NPC319034
0.5625 Remote Similarity NPC272998
0.5625 Remote Similarity NPC63121
0.5625 Remote Similarity NPC193062
0.5625 Remote Similarity NPC197356
0.5625 Remote Similarity NPC72324
0.5625 Remote Similarity NPC66124
0.5625 Remote Similarity NPC205141
0.5625 Remote Similarity NPC139131
0.5625 Remote Similarity NPC185538
0.56 Remote Similarity NPC61373

  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 NPC110344 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
0.85 High Similarity NPD8223 Approved
0.7273 Intermediate Similarity NPD8224 Approved
0.68 Remote Similarity NPD8225 Phase 3
0.6154 Remote Similarity NPD8226 Approved
0.5926 Remote Similarity NPD8956 Approved
0.5926 Remote Similarity NPD8231 Approved
0.5909 Remote Similarity NPD8547 Phase 2
0.5862 Remote Similarity NPD8549 Clinical (unspecified phase)
0.5862 Remote Similarity NPD8988 Clinical (unspecified phase)
0.5806 Remote Similarity NPD8558 Approved
0.5806 Remote Similarity NPD8557 Approved
0.5758 Remote Similarity NPD9112 Discontinued
0.5652 Remote Similarity NPD7374 Approved
0.5625 Remote Similarity NPD2272 Approved
0.5625 Remote Similarity NPD5383 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