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: NPC200550

*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
NPT1400 Cell Line Cerebellar granule neurones Influx = 16.0 nM mg-1 PMID[488987]
NPT1400 Cell Line Cerebellar granule neurones Influx = 44.5 nM mg-1 PMID[488987]
NPT1400 Cell Line Cerebellar granule neurones Stimulation = 105.0 % PMID[488987]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 5623.4 nM PMID[488990]
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 1000.0 nM PMID[488990]
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens Ki = 1800000.0 nM PMID[488991]
NPT1006 Individual Protein Proton-coupled amino acid transporter 1 Homo sapiens pKi = -0.26 mM PMID[488991]
NPT2 Others Unspecified IC50 = 1950000.0 nM PMID[488988]
NPT2 Others Unspecified IC50 = 706000.0 nM PMID[488988]
NPT21123 SINGLE PROTEIN Amino acid transporter Rattus norvegicus Inhibition >= 25.0 % PMID[488992]

☑ 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 NPC200550 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 NPC155156
0.8545 High Similarity NPC177191
0.7755 Intermediate Similarity NPC198301
0.76 Intermediate Similarity NPC329263
0.7241 Intermediate Similarity NPC245346
0.7241 Intermediate Similarity NPC11433
0.7241 Intermediate Similarity NPC302003
0.7143 Intermediate Similarity NPC168375
0.7143 Intermediate Similarity NPC121517
0.7143 Intermediate Similarity NPC326992
0.7119 Intermediate Similarity NPC276928
0.7119 Intermediate Similarity NPC64250
0.7119 Intermediate Similarity NPC268927
0.7083 Intermediate Similarity NPC18188
0.6923 Remote Similarity NPC327698
0.6923 Remote Similarity NPC118459
0.6909 Remote Similarity NPC273330
0.6909 Remote Similarity NPC137958
0.6875 Remote Similarity NPC216443
0.6863 Remote Similarity NPC167986
0.6863 Remote Similarity NPC291186
0.6769 Remote Similarity NPC81647
0.6731 Remote Similarity NPC132307
0.6731 Remote Similarity NPC126925
0.6731 Remote Similarity NPC325097
0.6719 Remote Similarity NPC325534
0.6667 Remote Similarity NPC21290
0.6667 Remote Similarity NPC116709
0.6667 Remote Similarity NPC272614
0.6604 Remote Similarity NPC208793
0.6604 Remote Similarity NPC285322
0.6545 Remote Similarity NPC140872
0.6545 Remote Similarity NPC93081
0.6531 Remote Similarity NPC63621
0.65 Remote Similarity NPC283786
0.6491 Remote Similarity NPC202525
0.6481 Remote Similarity NPC49952
0.6481 Remote Similarity NPC309658
0.6481 Remote Similarity NPC136476
0.6471 Remote Similarity NPC66043
0.6471 Remote Similarity NPC53449
0.6458 Remote Similarity NPC134570
0.6441 Remote Similarity NPC2801
0.6429 Remote Similarity NPC84636
0.6429 Remote Similarity NPC112890
0.6429 Remote Similarity NPC43204
0.6429 Remote Similarity NPC316231
0.6429 Remote Similarity NPC174246
0.6429 Remote Similarity NPC245027
0.6429 Remote Similarity NPC162620
0.6429 Remote Similarity NPC324825
0.6429 Remote Similarity NPC226027
0.6429 Remote Similarity NPC62045
0.6379 Remote Similarity NPC190184
0.6379 Remote Similarity NPC245768
0.6379 Remote Similarity NPC197087
0.6364 Remote Similarity NPC78312
0.6364 Remote Similarity NPC136159
0.6364 Remote Similarity NPC135539
0.6364 Remote Similarity NPC221764
0.6364 Remote Similarity NPC196359
0.6349 Remote Similarity NPC322206
0.6333 Remote Similarity NPC325985
0.6333 Remote Similarity NPC38463
0.6269 Remote Similarity NPC107224
0.625 Remote Similarity NPC153370
0.625 Remote Similarity NPC327542
0.623 Remote Similarity NPC278209
0.619 Remote Similarity NPC143722
0.6182 Remote Similarity NPC297220
0.6176 Remote Similarity NPC15864
0.6154 Remote Similarity NPC237525
0.6154 Remote Similarity NPC326212
0.614 Remote Similarity NPC152451
0.614 Remote Similarity NPC93888
0.614 Remote Similarity NPC17244
0.614 Remote Similarity NPC328378
0.614 Remote Similarity NPC193989
0.614 Remote Similarity NPC270805
0.614 Remote Similarity NPC170739
0.6094 Remote Similarity NPC118429
0.6038 Remote Similarity NPC254482
0.6038 Remote Similarity NPC110533
0.6038 Remote Similarity NPC317691
0.6038 Remote Similarity NPC219143
0.6038 Remote Similarity NPC326808
0.6038 Remote Similarity NPC226265
0.6034 Remote Similarity NPC315977
0.6034 Remote Similarity NPC125736
0.6032 Remote Similarity NPC321536
0.6027 Remote Similarity NPC315780
0.6 Remote Similarity NPC183845
0.6 Remote Similarity NPC279661
0.6 Remote Similarity NPC321118
0.6 Remote Similarity NPC316889
0.597 Remote Similarity NPC287693
0.5942 Remote Similarity NPC322274
0.5926 Remote Similarity NPC276294
0.5915 Remote Similarity NPC185084
0.5909 Remote Similarity NPC226453
0.5909 Remote Similarity NPC103130
0.5902 Remote Similarity NPC322573
0.5902 Remote Similarity NPC10915
0.5902 Remote Similarity NPC327831
0.5893 Remote Similarity NPC185755
0.5893 Remote Similarity NPC213876
0.5873 Remote Similarity NPC176164
0.5873 Remote Similarity NPC189301
0.5833 Remote Similarity NPC320221
0.5833 Remote Similarity NPC317815
0.5833 Remote Similarity NPC189178
0.5833 Remote Similarity NPC263065
0.5821 Remote Similarity NPC278881
0.5818 Remote Similarity NPC323974
0.5789 Remote Similarity NPC181588
0.5789 Remote Similarity NPC204364
0.5781 Remote Similarity NPC316826
0.5781 Remote Similarity NPC317143
0.5781 Remote Similarity NPC321468
0.5781 Remote Similarity NPC254541
0.5781 Remote Similarity NPC327748
0.5781 Remote Similarity NPC320598
0.5763 Remote Similarity NPC295832
0.5763 Remote Similarity NPC27359
0.5763 Remote Similarity NPC198398
0.5738 Remote Similarity NPC322091
0.5738 Remote Similarity NPC60672
0.5735 Remote Similarity NPC327985
0.5714 Remote Similarity NPC317147
0.5714 Remote Similarity NPC114517
0.5714 Remote Similarity NPC318260
0.5692 Remote Similarity NPC68974
0.5692 Remote Similarity NPC327170
0.5692 Remote Similarity NPC329564
0.5686 Remote Similarity NPC229838
0.5686 Remote Similarity NPC9294
0.5672 Remote Similarity NPC289691
0.5672 Remote Similarity NPC315744
0.5672 Remote Similarity NPC88898
0.5672 Remote Similarity NPC106216
0.5667 Remote Similarity NPC29950
0.5667 Remote Similarity NPC19576
0.5645 Remote Similarity NPC102815
0.5625 Remote Similarity NPC190385
0.5614 Remote Similarity NPC228932
0.5614 Remote Similarity NPC198196

  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 NPC200550 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
0.7241 Intermediate Similarity NPD8865 Approved
0.7083 Intermediate Similarity NPD8623 Phase 1
0.6909 Remote Similarity NPD8872 Phase 3
0.6909 Remote Similarity NPD8871 Approved
0.6863 Remote Similarity NPD8805 Approved
0.6863 Remote Similarity NPD8804 Approved
0.6731 Remote Similarity NPD8798 Approved
0.6719 Remote Similarity NPD8952 Approved
0.6667 Remote Similarity NPD8851 Phase 1
0.6667 Remote Similarity NPD8210 Phase 3
0.6667 Remote Similarity NPD8211 Approved
0.6604 Remote Similarity NPD8610 Approved
0.6545 Remote Similarity NPD8808 Approved
0.6545 Remote Similarity NPD8809 Approved
0.6429 Remote Similarity NPD9044 Approved
0.6429 Remote Similarity NPD9018 Approved
0.6429 Remote Similarity NPD9016 Clinical (unspecified phase)
0.6429 Remote Similarity NPD9017 Approved
0.6393 Remote Similarity NPD8848 Approved
0.6379 Remote Similarity NPD8785 Approved
0.6364 Remote Similarity NPD8868 Approved
0.625 Remote Similarity NPD8614 Approved
0.6212 Remote Similarity NPD9442 Clinical (unspecified phase)
0.6182 Remote Similarity NPD8801 Approved
0.614 Remote Similarity NPD8624 Approved
0.614 Remote Similarity NPD9230 Discontinued
0.614 Remote Similarity NPD9021 Approved
0.614 Remote Similarity NPD8803 Clinical (unspecified phase)
0.614 Remote Similarity NPD8802 Approved
0.6129 Remote Similarity NPD9433 Approved
0.6094 Remote Similarity NPD9014 Approved
0.6038 Remote Similarity NPD8216 Approved
0.6038 Remote Similarity NPD8214 Approved
0.6038 Remote Similarity NPD8215 Approved
0.6038 Remote Similarity NPD8217 Clinical (unspecified phase)
0.6038 Remote Similarity NPD8609 Approved
0.5909 Remote Similarity NPD9047 Approved
0.5909 Remote Similarity NPD9045 Approved
0.5909 Remote Similarity NPD9046 Phase 3
0.5909 Remote Similarity NPD9048 Approved
0.5902 Remote Similarity NPD8971 Approved
0.5893 Remote Similarity NPD8982 Approved
0.5833 Remote Similarity NPD9204 Approved
0.5833 Remote Similarity NPD8849 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9205 Approved
0.5833 Remote Similarity NPD9217 Clinical (unspecified phase)
0.5818 Remote Similarity NPD9019 Approved
0.5797 Remote Similarity NPD9451 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8810 Clinical (unspecified phase)
0.5789 Remote Similarity NPD8850 Approved
0.5763 Remote Similarity NPD9226 Approved
0.5763 Remote Similarity NPD9225 Phase 3
0.569 Remote Similarity NPD8873 Approved
0.5667 Remote Similarity NPD8847 Approved
0.5667 Remote Similarity NPD8846 Approved
0.5667 Remote Similarity NPD61 Approved
0.5652 Remote Similarity NPD9233 Phase 3
0.5652 Remote Similarity NPD9231 Phase 3
0.5652 Remote Similarity NPD1429 Clinical (unspecified phase)
0.5652 Remote Similarity NPD9232 Phase 2
0.5625 Remote Similarity NPD9023 Clinical (unspecified phase)
0.5614 Remote Similarity NPD9020 Approved
0.56 Remote Similarity NPD8800 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