Structure

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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC63284

*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
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 12589.3 nM PMID[475979]

☑ 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 NPC63284 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
0.9857 High Similarity NPC320667
0.9857 High Similarity NPC214125
0.9444 High Similarity NPC244256
0.9444 High Similarity NPC86452
0.9189 High Similarity NPC132858
0.9189 High Similarity NPC77890
0.9189 High Similarity NPC267203
0.8846 High Similarity NPC234822
0.8846 High Similarity NPC78058
0.8846 High Similarity NPC61321
0.8846 High Similarity NPC135639
0.8846 High Similarity NPC143344
0.8205 Intermediate Similarity NPC127430
0.8205 Intermediate Similarity NPC120699
0.7722 Intermediate Similarity NPC308050
0.7711 Intermediate Similarity NPC207048
0.7361 Intermediate Similarity NPC42477
0.7284 Intermediate Similarity NPC25513
0.7111 Intermediate Similarity NPC145707
0.7108 Intermediate Similarity NPC268580
0.7067 Intermediate Similarity NPC206660
0.6737 Remote Similarity NPC91036
0.6622 Remote Similarity NPC385
0.6579 Remote Similarity NPC477461
0.6579 Remote Similarity NPC477459
0.6533 Remote Similarity NPC133923
0.6531 Remote Similarity NPC144714
0.6531 Remote Similarity NPC100810
0.6395 Remote Similarity NPC28529
0.6364 Remote Similarity NPC252684
0.6292 Remote Similarity NPC255430
0.6275 Remote Similarity NPC472856
0.6235 Remote Similarity NPC34672
0.6203 Remote Similarity NPC476559
0.6173 Remote Similarity NPC477460
0.6173 Remote Similarity NPC76869
0.6132 Remote Similarity NPC143173
0.6129 Remote Similarity NPC17497
0.6129 Remote Similarity NPC305602
0.6026 Remote Similarity NPC470738
0.5974 Remote Similarity NPC231129
0.5897 Remote Similarity NPC82919
0.5889 Remote Similarity NPC209232
0.5851 Remote Similarity NPC157479
0.5806 Remote Similarity NPC57163
0.5806 Remote Similarity NPC116881
0.5773 Remote Similarity NPC473056
0.5745 Remote Similarity NPC147513
0.5714 Remote Similarity NPC96272
0.5714 Remote Similarity NPC476560
0.5684 Remote Similarity NPC476141
0.5682 Remote Similarity NPC281154
0.5667 Remote Similarity NPC473446
0.5667 Remote Similarity NPC473695
0.5604 Remote Similarity NPC472194

  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 NPC63284 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
0.9189 High Similarity NPD529 Approved
0.6875 Remote Similarity NPD815 Approved
0.6875 Remote Similarity NPD816 Approved
0.619 Remote Similarity NPD4063 Clinical (unspecified phase)
0.5909 Remote Similarity NPD836 Clinical (unspecified phase)
0.5619 Remote Similarity NPD2905 Discontinued

  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