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: NPC126184

*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
NPT279 Individual Protein Leukocyte elastase Homo sapiens Ki = 6309573.44 nM PMID[458520]
NPT4417 Individual Protein Elastase 1 Sus scrofa Ki = 3890451.45 nM PMID[458520]
NPT1569 Individual Protein Chymotrypsin C Homo sapiens Ki = 3467368.5 nM PMID[458520]
NPT35 Others n.a. LogP = 0.74 n.a. PMID[458520]

☑ 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 NPC126184 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
0.9 High Similarity NPC218486
0.8936 High Similarity NPC128520
0.8367 Intermediate Similarity NPC234084
0.8235 Intermediate Similarity NPC191643
0.7778 Intermediate Similarity NPC173157
0.7759 Intermediate Similarity NPC2328
0.7679 Intermediate Similarity NPC189700
0.7636 Intermediate Similarity NPC150717
0.7636 Intermediate Similarity NPC221763
0.75 Intermediate Similarity NPC471566
0.75 Intermediate Similarity NPC471565
0.75 Intermediate Similarity NPC471556
0.7414 Intermediate Similarity NPC130953
0.7377 Intermediate Similarity NPC315115
0.7333 Intermediate Similarity NPC308418
0.7321 Intermediate Similarity NPC51846
0.7143 Intermediate Similarity NPC313444
0.7119 Intermediate Similarity NPC98519
0.7115 Intermediate Similarity NPC90490
0.7021 Intermediate Similarity NPC63598
0.6981 Remote Similarity NPC82446
0.6949 Remote Similarity NPC133600
0.6923 Remote Similarity NPC316029
0.6923 Remote Similarity NPC315597
0.6923 Remote Similarity NPC59558
0.6852 Remote Similarity NPC221467
0.68 Remote Similarity NPC41409
0.6774 Remote Similarity NPC471611
0.6724 Remote Similarity NPC86948
0.6719 Remote Similarity NPC132286
0.6667 Remote Similarity NPC315285
0.6615 Remote Similarity NPC238223
0.6613 Remote Similarity NPC473737
0.6596 Remote Similarity NPC9290
0.6562 Remote Similarity NPC470033
0.6557 Remote Similarity NPC309408
0.6552 Remote Similarity NPC25038
0.6531 Remote Similarity NPC298413
0.6471 Remote Similarity NPC102879
0.6458 Remote Similarity NPC107877
0.6452 Remote Similarity NPC15193
0.6429 Remote Similarity NPC470705
0.6429 Remote Similarity NPC43053
0.6406 Remote Similarity NPC273600
0.6406 Remote Similarity NPC476589
0.6383 Remote Similarity NPC60675
0.6383 Remote Similarity NPC297363
0.6364 Remote Similarity NPC477117
0.6364 Remote Similarity NPC287705
0.6364 Remote Similarity NPC79220
0.6349 Remote Similarity NPC475073
0.6349 Remote Similarity NPC132243
0.6338 Remote Similarity NPC315394
0.6338 Remote Similarity NPC316324
0.6333 Remote Similarity NPC293437
0.6333 Remote Similarity NPC135863
0.6333 Remote Similarity NPC249850
0.6324 Remote Similarity NPC178575
0.6296 Remote Similarity NPC87137
0.629 Remote Similarity NPC429928
0.6271 Remote Similarity NPC478117
0.6269 Remote Similarity NPC473277
0.625 Remote Similarity NPC275316
0.625 Remote Similarity NPC15789
0.625 Remote Similarity NPC236338
0.625 Remote Similarity NPC475618
0.623 Remote Similarity NPC21946
0.623 Remote Similarity NPC254095
0.6226 Remote Similarity NPC304079
0.6226 Remote Similarity NPC6963
0.617 Remote Similarity NPC217161
0.6154 Remote Similarity NPC7940
0.6129 Remote Similarity NPC302564
0.6129 Remote Similarity NPC82465
0.6111 Remote Similarity NPC270706
0.6102 Remote Similarity NPC478120
0.6078 Remote Similarity NPC281043
0.6078 Remote Similarity NPC8270
0.6078 Remote Similarity NPC297608
0.6066 Remote Similarity NPC294938
0.6066 Remote Similarity NPC129150
0.6061 Remote Similarity NPC37382
0.6061 Remote Similarity NPC475675
0.6061 Remote Similarity NPC475555
0.6056 Remote Similarity NPC478194
0.6056 Remote Similarity NPC478195
0.6056 Remote Similarity NPC478191
0.6056 Remote Similarity NPC478193
0.6056 Remote Similarity NPC478196
0.6056 Remote Similarity NPC478192
0.6038 Remote Similarity NPC103560
0.6 Remote Similarity NPC316851
0.6 Remote Similarity NPC308331
0.6 Remote Similarity NPC128280
0.597 Remote Similarity NPC470442
0.5968 Remote Similarity NPC223679
0.5962 Remote Similarity NPC159773
0.5962 Remote Similarity NPC221250
0.5942 Remote Similarity NPC202011
0.5932 Remote Similarity NPC327103
0.5926 Remote Similarity NPC51329
0.5915 Remote Similarity NPC470686
0.5909 Remote Similarity NPC220766
0.5909 Remote Similarity NPC182794
0.5882 Remote Similarity NPC280374
0.5882 Remote Similarity NPC147824
0.5882 Remote Similarity NPC474823
0.5857 Remote Similarity NPC133098
0.5857 Remote Similarity NPC181587
0.5846 Remote Similarity NPC68110
0.5846 Remote Similarity NPC179087
0.5846 Remote Similarity NPC210303
0.5846 Remote Similarity NPC44343
0.5833 Remote Similarity NPC224651
0.5833 Remote Similarity NPC315552
0.5833 Remote Similarity NPC135537
0.5833 Remote Similarity NPC98098
0.5833 Remote Similarity NPC474127
0.5833 Remote Similarity NPC63354
0.5821 Remote Similarity NPC191233
0.5818 Remote Similarity NPC26600
0.5818 Remote Similarity NPC47946
0.5806 Remote Similarity NPC283502
0.5806 Remote Similarity NPC474825
0.5797 Remote Similarity NPC475004
0.5797 Remote Similarity NPC151481
0.5789 Remote Similarity NPC135698
0.5781 Remote Similarity NPC476585
0.5781 Remote Similarity NPC79756
0.5769 Remote Similarity NPC250954
0.5753 Remote Similarity NPC263266
0.5714 Remote Similarity NPC474084
0.5714 Remote Similarity NPC122676
0.5714 Remote Similarity NPC197467
0.569 Remote Similarity NPC27264
0.5672 Remote Similarity NPC131174
0.5672 Remote Similarity NPC470123
0.5672 Remote Similarity NPC96414
0.5672 Remote Similarity NPC282760
0.5672 Remote Similarity NPC133904
0.5645 Remote Similarity NPC230296
0.5636 Remote Similarity NPC312547
0.5634 Remote Similarity NPC316185
0.5625 Remote Similarity NPC286189
0.5625 Remote Similarity NPC97570
0.5606 Remote Similarity NPC476584
0.56 Remote Similarity NPC315765
0.56 Remote Similarity NPC65353

  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 NPC126184 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 NPD4220 Pre-registration
0.6122 Remote Similarity NPD9115 Approved
0.587 Remote Similarity NPD9114 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8573 Approved
0.5741 Remote Similarity NPD9411 Phase 1

  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