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  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC304786

*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. 17.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19711 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13954.3 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 NPC304786 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
0.9583 High Similarity NPC128335
0.9565 High Similarity NPC318912
0.9565 High Similarity NPC237965
0.92 High Similarity NPC272307
0.8846 High Similarity NPC238135
0.88 High Similarity NPC317724
0.8077 Intermediate Similarity NPC329496
0.8077 Intermediate Similarity NPC230452
0.7826 Intermediate Similarity NPC43196
0.7692 Intermediate Similarity NPC140389
0.7308 Intermediate Similarity NPC114270
0.697 Remote Similarity NPC103612
0.697 Remote Similarity NPC313405
0.697 Remote Similarity NPC24967
0.6957 Remote Similarity NPC149567
0.6875 Remote Similarity NPC227267
0.68 Remote Similarity NPC294703
0.68 Remote Similarity NPC321400
0.6667 Remote Similarity NPC87529
0.6667 Remote Similarity NPC94144
0.6667 Remote Similarity NPC311000
0.6667 Remote Similarity NPC157340
0.6667 Remote Similarity NPC325165
0.6571 Remote Similarity NPC197039
0.6552 Remote Similarity NPC320326
0.6538 Remote Similarity NPC299484
0.6538 Remote Similarity NPC219266
0.6538 Remote Similarity NPC88839
0.6538 Remote Similarity NPC110344
0.6429 Remote Similarity NPC88887
0.64 Remote Similarity NPC236761
0.64 Remote Similarity NPC163707
0.6333 Remote Similarity NPC88135
0.6333 Remote Similarity NPC301586
0.6333 Remote Similarity NPC33415
0.6296 Remote Similarity NPC52403
0.6296 Remote Similarity NPC39977
0.6216 Remote Similarity NPC152008
0.6154 Remote Similarity NPC61373
0.6111 Remote Similarity NPC473991
0.6087 Remote Similarity NPC2724
0.6071 Remote Similarity NPC110107
0.6071 Remote Similarity NPC23071
0.6071 Remote Similarity NPC256186
0.6071 Remote Similarity NPC245688
0.6071 Remote Similarity NPC199270
0.5862 Remote Similarity NPC275462
0.5862 Remote Similarity NPC232554
0.5862 Remote Similarity NPC190797
0.5862 Remote Similarity NPC213764
0.5862 Remote Similarity NPC41485
0.5862 Remote Similarity NPC3693
0.5862 Remote Similarity NPC32280
0.5806 Remote Similarity NPC316272
0.5789 Remote Similarity NPC266553
0.5789 Remote Similarity NPC203382
0.5769 Remote Similarity NPC327092
0.5758 Remote Similarity NPC197207
0.5758 Remote Similarity NPC281883
0.5758 Remote Similarity NPC149070
0.5758 Remote Similarity NPC127074
0.5758 Remote Similarity NPC187058
0.5758 Remote Similarity NPC317060
0.5758 Remote Similarity NPC182541
0.5714 Remote Similarity NPC208021
0.5714 Remote Similarity NPC23508
0.5667 Remote Similarity NPC166804
0.5667 Remote Similarity NPC560
0.5667 Remote Similarity NPC127134
0.5667 Remote Similarity NPC201132
0.5625 Remote Similarity NPC270334
0.5625 Remote Similarity NPC232172

  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 NPC304786 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
0.7308 Intermediate Similarity NPD8225 Phase 3
0.6957 Remote Similarity NPD7374 Approved
0.6667 Remote Similarity NPD8226 Approved
0.6667 Remote Similarity NPD8223 Approved
0.6522 Remote Similarity NPD8547 Phase 2
0.64 Remote Similarity NPD8224 Approved
0.6333 Remote Similarity NPD8549 Clinical (unspecified phase)
0.6216 Remote Similarity NPD7536 Approved
0.6053 Remote Similarity NPD8967 Approved
0.5758 Remote Similarity NPD8814 Phase 3
0.5758 Remote Similarity NPD9636 Phase 2
0.5667 Remote Similarity NPD8989 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