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: NPC314858

*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
NPT32 Organism Mus musculus Mus musculus MES = 600.0 mg kg-1 PMID[520400]
NPT32 Organism Mus musculus Mus musculus MES = 100.0 mg kg-1 PMID[520400]
NPT32 Organism Mus musculus Mus musculus MES = 300.0 mg kg-1 PMID[520400]
NPT32 Organism Mus musculus Mus musculus Toxicity = 1.0 n.a. PMID[520400]
NPT32 Organism Mus musculus Mus musculus Toxicity = 0.0 mg kg-1 PMID[520400]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 446.7 nM PMID[520401]
NPT2 Others Unspecified Potency = 446.7 nM PMID[520401]
NPT2 Others Unspecified Potency n.a. 1000.0 nM PMID[520401]
NPT2 Others Unspecified Potency n.a. 28183.8 nM PMID[520401]

☑ 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 NPC314858 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
1.0 High Similarity NPC200085
1.0 High Similarity NPC51695
1.0 High Similarity NPC253703
0.7841 Intermediate Similarity NPC314500
0.6408 Remote Similarity NPC271269
0.6346 Remote Similarity NPC251330
0.6346 Remote Similarity NPC42590
0.6322 Remote Similarity NPC474020
0.6311 Remote Similarity NPC259476
0.6264 Remote Similarity NPC47135
0.6263 Remote Similarity NPC47076
0.6263 Remote Similarity NPC134504
0.625 Remote Similarity NPC316242
0.6238 Remote Similarity NPC473224
0.618 Remote Similarity NPC315131
0.618 Remote Similarity NPC478017
0.618 Remote Similarity NPC315535
0.618 Remote Similarity NPC475725
0.618 Remote Similarity NPC473984
0.6168 Remote Similarity NPC92829
0.6145 Remote Similarity NPC472984
0.6139 Remote Similarity NPC234542
0.6122 Remote Similarity NPC226513
0.6095 Remote Similarity NPC154601
0.6038 Remote Similarity NPC475800
0.6023 Remote Similarity NPC159789
0.6 Remote Similarity NPC122404
0.5981 Remote Similarity NPC168733
0.5957 Remote Similarity NPC219535
0.5957 Remote Similarity NPC50438
0.5957 Remote Similarity NPC237938
0.5957 Remote Similarity NPC477434
0.5957 Remote Similarity NPC475689
0.5946 Remote Similarity NPC24462
0.5943 Remote Similarity NPC473252
0.5926 Remote Similarity NPC474725
0.5909 Remote Similarity NPC7797
0.5909 Remote Similarity NPC317212
0.5895 Remote Similarity NPC473350
0.5895 Remote Similarity NPC477205
0.5889 Remote Similarity NPC474003
0.5882 Remote Similarity NPC319007
0.5876 Remote Similarity NPC193386
0.5875 Remote Similarity NPC475821
0.5849 Remote Similarity NPC14537
0.5843 Remote Similarity NPC35871
0.5843 Remote Similarity NPC68565
0.5843 Remote Similarity NPC132064
0.5833 Remote Similarity NPC475150
0.5833 Remote Similarity NPC83242
0.5833 Remote Similarity NPC475729
0.5833 Remote Similarity NPC474215
0.5825 Remote Similarity NPC474952
0.5824 Remote Similarity NPC478084
0.5806 Remote Similarity NPC254123
0.578 Remote Similarity NPC473578
0.5773 Remote Similarity NPC263802
0.5761 Remote Similarity NPC275243
0.575 Remote Similarity NPC477352
0.5747 Remote Similarity NPC476731
0.5732 Remote Similarity NPC469923
0.573 Remote Similarity NPC133922
0.5727 Remote Similarity NPC46764
0.5714 Remote Similarity NPC226491
0.5714 Remote Similarity NPC477614
0.5714 Remote Similarity NPC131104
0.5714 Remote Similarity NPC476330
0.5714 Remote Similarity NPC3032
0.5714 Remote Similarity NPC473319
0.5702 Remote Similarity NPC216335
0.57 Remote Similarity NPC315237
0.5698 Remote Similarity NPC474954
0.5684 Remote Similarity NPC268578
0.5684 Remote Similarity NPC217559
0.5684 Remote Similarity NPC227170
0.5684 Remote Similarity NPC292458
0.5682 Remote Similarity NPC473267
0.567 Remote Similarity NPC119633
0.567 Remote Similarity NPC171698
0.567 Remote Similarity NPC321340
0.567 Remote Similarity NPC302111
0.567 Remote Similarity NPC270957
0.5667 Remote Similarity NPC125767
0.5667 Remote Similarity NPC21220
0.5663 Remote Similarity NPC474552
0.5657 Remote Similarity NPC471459
0.5657 Remote Similarity NPC61688
0.5657 Remote Similarity NPC200580
0.5657 Remote Similarity NPC67653
0.5657 Remote Similarity NPC477443
0.5657 Remote Similarity NPC477440
0.5652 Remote Similarity NPC185465
0.5638 Remote Similarity NPC476071
0.5638 Remote Similarity NPC192456
0.5636 Remote Similarity NPC133729
0.5632 Remote Similarity NPC6120
0.5632 Remote Similarity NPC213178
0.5632 Remote Similarity NPC321732
0.5632 Remote Similarity NPC327728
0.5632 Remote Similarity NPC324607
0.5632 Remote Similarity NPC131892
0.5625 Remote Similarity NPC471044
0.5625 Remote Similarity NPC277918
0.5625 Remote Similarity NPC473336
0.5625 Remote Similarity NPC469865
0.5618 Remote Similarity NPC473775
0.5618 Remote Similarity NPC474100
0.5618 Remote Similarity NPC475260
0.5618 Remote Similarity NPC51249
0.5618 Remote Similarity NPC43219
0.5618 Remote Similarity NPC473699
0.5618 Remote Similarity NPC475232
0.5612 Remote Similarity NPC259009
0.5612 Remote Similarity NPC298904
0.561 Remote Similarity NPC469921
0.5604 Remote Similarity NPC472486
0.5604 Remote Similarity NPC472487
0.5603 Remote Similarity NPC323532
0.56 Remote Similarity NPC475211
0.56 Remote Similarity NPC80401
0.56 Remote Similarity NPC476296
0.56 Remote Similarity NPC477433
0.56 Remote Similarity NPC88337
0.56 Remote Similarity NPC477442
0.56 Remote Similarity NPC477444

  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 NPC314858 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
0.6364 Remote Similarity NPD354 Approved
0.6264 Remote Similarity NPD7345 Approved
0.6238 Remote Similarity NPD8418 Phase 2
0.6211 Remote Similarity NPD4264 Clinical (unspecified phase)
0.618 Remote Similarity NPD7917 Clinical (unspecified phase)
0.618 Remote Similarity NPD7918 Clinical (unspecified phase)
0.6104 Remote Similarity NPD9647 Approved
0.6064 Remote Similarity NPD619 Phase 3
0.6023 Remote Similarity NPD3703 Phase 2
0.5843 Remote Similarity NPD2257 Approved
0.5806 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3171 Clinical (unspecified phase)
0.5682 Remote Similarity NPD3187 Discontinued
0.5636 Remote Similarity NPD8305 Approved
0.5636 Remote Similarity NPD8306 Approved
0.5632 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5632 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5632 Remote Similarity NPD3698 Phase 2

  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