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  
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Similar NPs/Drugs  

  Natural Product: NPC133700

*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
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 3981.1 nM PMID[571422]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 6.3 nM PMID[571422]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 25118.9 nM PMID[571422]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 5011.9 nM PMID[571422]

☑ 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 NPC133700 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
0.7639 Intermediate Similarity NPC98329
0.7639 Intermediate Similarity NPC7392
0.75 Intermediate Similarity NPC314221
0.75 Intermediate Similarity NPC60424
0.7465 Intermediate Similarity NPC50047
0.7059 Intermediate Similarity NPC202056
0.6757 Remote Similarity NPC4668
0.6757 Remote Similarity NPC133758
0.6235 Remote Similarity NPC157173
0.6133 Remote Similarity NPC305973
0.6087 Remote Similarity NPC221467
0.6 Remote Similarity NPC43053
0.6 Remote Similarity NPC313265
0.5972 Remote Similarity NPC474127
0.5972 Remote Similarity NPC322461
0.596 Remote Similarity NPC316250
0.5952 Remote Similarity NPC122471
0.5949 Remote Similarity NPC322035
0.5949 Remote Similarity NPC100719
0.5949 Remote Similarity NPC308294
0.5949 Remote Similarity NPC166791
0.5949 Remote Similarity NPC142423
0.5946 Remote Similarity NPC283502
0.5909 Remote Similarity NPC277341
0.5909 Remote Similarity NPC226982
0.5882 Remote Similarity NPC87137
0.5867 Remote Similarity NPC34416
0.5854 Remote Similarity NPC315199
0.5851 Remote Similarity NPC236322
0.5842 Remote Similarity NPC469895
0.5823 Remote Similarity NPC471566
0.5823 Remote Similarity NPC112312
0.5823 Remote Similarity NPC471565
0.5811 Remote Similarity NPC325977
0.5811 Remote Similarity NPC472808
0.5811 Remote Similarity NPC324224
0.5775 Remote Similarity NPC15129
0.5773 Remote Similarity NPC40663
0.5769 Remote Similarity NPC77891
0.5769 Remote Similarity NPC322457
0.5769 Remote Similarity NPC68110
0.5765 Remote Similarity NPC169056
0.5765 Remote Similarity NPC166018
0.5765 Remote Similarity NPC225665
0.575 Remote Similarity NPC37382
0.5747 Remote Similarity NPC169095
0.5733 Remote Similarity NPC268185
0.5732 Remote Similarity NPC236208
0.5714 Remote Similarity NPC137419
0.5714 Remote Similarity NPC471257
0.5714 Remote Similarity NPC215745
0.5714 Remote Similarity NPC298484
0.5714 Remote Similarity NPC238948
0.5714 Remote Similarity NPC12815
0.5714 Remote Similarity NPC122212
0.5696 Remote Similarity NPC66789
0.5682 Remote Similarity NPC314762
0.5679 Remote Similarity NPC254886
0.5673 Remote Similarity NPC315531
0.5658 Remote Similarity NPC471619
0.5641 Remote Similarity NPC269737
0.5641 Remote Similarity NPC273614
0.5634 Remote Similarity NPC137958
0.5634 Remote Similarity NPC273330
0.5625 Remote Similarity NPC471556
0.561 Remote Similarity NPC287705
0.5606 Remote Similarity NPC221250
0.56 Remote Similarity NPC51846

  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 NPC133700 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 NPD8971 Approved
0.7639 Intermediate Similarity NPD9137 Approved
0.65 Remote Similarity NPD9109 Discontinued
0.6026 Remote Similarity NPD9201 Clinical (unspecified phase)
0.5942 Remote Similarity NPD4220 Pre-registration
0.5842 Remote Similarity NPD2258 Approved
0.5842 Remote Similarity NPD2259 Approved
0.5679 Remote Similarity NPD3709 Clinical (unspecified phase)
0.5634 Remote Similarity NPD8872 Phase 3
0.5634 Remote Similarity NPD8871 Approved
0.5632 Remote Similarity NPD4756 Discovery

  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