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: NPC219266

*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
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 56234.1 nM PMID[556175]
NPT27 Others Unspecified log Ks = 0.64 n.a. PMID[556174]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 16511.3 nM PMID[556175]
NPT35 Others n.a. LogP = -2.68 n.a. PMID[556176]
NPT35 Others n.a. LogP = -1.72 n.a. PMID[556176]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.58 % PMID[556177]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 16.16 % PMID[556178]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.03 % PMID[556179]
NPT2 Others Unspecified Potency n.a. 6113.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15560.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6859 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21979.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34516.1 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 NPC219266 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
0.8571 High Similarity NPC294703
0.8261 Intermediate Similarity NPC199270
0.8095 Intermediate Similarity NPC236761
0.8 Intermediate Similarity NPC320326
0.7917 Intermediate Similarity NPC213764
0.7917 Intermediate Similarity NPC88887
0.7826 Intermediate Similarity NPC52403
0.7692 Intermediate Similarity NPC301586
0.7692 Intermediate Similarity NPC33415
0.7619 Intermediate Similarity NPC311000
0.75 Intermediate Similarity NPC87529
0.75 Intermediate Similarity NPC23071
0.75 Intermediate Similarity NPC245688
0.75 Intermediate Similarity NPC256186
0.75 Intermediate Similarity NPC94144
0.7391 Intermediate Similarity NPC88839
0.7391 Intermediate Similarity NPC110344
0.7391 Intermediate Similarity NPC299484
0.72 Intermediate Similarity NPC275462
0.72 Intermediate Similarity NPC232554
0.72 Intermediate Similarity NPC140389
0.7143 Intermediate Similarity NPC198126
0.7083 Intermediate Similarity NPC39977
0.6923 Remote Similarity NPC128335
0.6923 Remote Similarity NPC252154
0.6923 Remote Similarity NPC560
0.6897 Remote Similarity NPC187058
0.6897 Remote Similarity NPC182541
0.6897 Remote Similarity NPC149070
0.6897 Remote Similarity NPC127074
0.6897 Remote Similarity NPC197207
0.68 Remote Similarity NPC114270
0.68 Remote Similarity NPC157340
0.6667 Remote Similarity NPC324353
0.6667 Remote Similarity NPC39869
0.6667 Remote Similarity NPC276332
0.6538 Remote Similarity NPC304786
0.6538 Remote Similarity NPC190797
0.6522 Remote Similarity NPC163707
0.6429 Remote Similarity NPC325345
0.6429 Remote Similarity NPC279895
0.6429 Remote Similarity NPC238135
0.6429 Remote Similarity NPC159845
0.6364 Remote Similarity NPC149567
0.625 Remote Similarity NPC325034
0.625 Remote Similarity NPC66052
0.625 Remote Similarity NPC86412
0.625 Remote Similarity NPC316685
0.625 Remote Similarity NPC293908
0.625 Remote Similarity NPC192065
0.6207 Remote Similarity NPC110884
0.6207 Remote Similarity NPC270334
0.6207 Remote Similarity NPC327718
0.619 Remote Similarity NPC2724
0.6154 Remote Similarity NPC237965
0.6154 Remote Similarity NPC318912
0.6129 Remote Similarity NPC12231
0.6129 Remote Similarity NPC152759
0.6087 Remote Similarity NPC34153
0.6071 Remote Similarity NPC272307
0.6 Remote Similarity NPC28077
0.6 Remote Similarity NPC236797
0.6 Remote Similarity NPC147096
0.6 Remote Similarity NPC163556
0.6 Remote Similarity NPC112242
0.6 Remote Similarity NPC24506
0.6 Remote Similarity NPC225783
0.6 Remote Similarity NPC185041
0.5938 Remote Similarity NPC227267
0.5926 Remote Similarity NPC82694
0.5862 Remote Similarity NPC261397
0.5862 Remote Similarity NPC52362
0.5833 Remote Similarity NPC327092
0.5806 Remote Similarity NPC313303
0.5806 Remote Similarity NPC126915
0.5806 Remote Similarity NPC267243
0.5806 Remote Similarity NPC317060
0.5806 Remote Similarity NPC122962
0.5758 Remote Similarity NPC317203
0.5758 Remote Similarity NPC191084
0.5758 Remote Similarity NPC168052
0.5758 Remote Similarity NPC250870
0.5714 Remote Similarity NPC230452
0.5714 Remote Similarity NPC317724
0.5714 Remote Similarity NPC329496
0.5714 Remote Similarity NPC149209
0.5625 Remote Similarity NPC272998
0.5625 Remote Similarity NPC139131
0.5625 Remote Similarity NPC205141
0.5625 Remote Similarity NPC185538
0.5625 Remote Similarity NPC291158
0.5625 Remote Similarity NPC193062
0.5625 Remote Similarity NPC66124
0.5625 Remote Similarity NPC1748
0.5625 Remote Similarity NPC181516
0.5625 Remote Similarity NPC319034
0.5625 Remote Similarity NPC72324
0.56 Remote Similarity NPC106054
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 NPC219266 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
0.7692 Intermediate Similarity NPD8549 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD8223 Approved
0.7143 Intermediate Similarity NPD8618 Approved
0.6897 Remote Similarity NPD8814 Phase 3
0.68 Remote Similarity NPD8226 Approved
0.68 Remote Similarity NPD8225 Phase 3
0.6786 Remote Similarity NPD8619 Approved
0.6786 Remote Similarity NPD8617 Approved
0.6522 Remote Similarity NPD8224 Approved
0.6429 Remote Similarity NPD8988 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7374 Approved
0.625 Remote Similarity NPD9052 Approved
0.625 Remote Similarity NPD9053 Approved
0.625 Remote Similarity NPD9051 Approved
0.5926 Remote Similarity NPD8207 Approved
0.5926 Remote Similarity NPD8231 Approved
0.5806 Remote Similarity NPD8558 Approved
0.5806 Remote Similarity NPD8557 Approved
0.5714 Remote Similarity NPD8977 Phase 3
0.5714 Remote Similarity NPD8976 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