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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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC59589

*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
NPT3098 Individual Protein Chitinase Aspergillus fumigatus IC50 = 127000.0 nM PMID[507982]
NPT3099 Individual Protein Endochitinase Saccharomyces cerevisiae S288c Ki = 610.0 nM PMID[507982]
NPT3100 Individual Protein Acidic mammalian chitinase Homo sapiens IC50 = 40.0 nM PMID[507982]
NPT3501 Individual Protein Chitinase B Serratia marcescens IC50 = 90.0 nM PMID[507984]
NPT2 Others Unspecified IC50 = 5400.0 nM PMID[507983]

☑ 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 NPC59589 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
0.7476 Intermediate Similarity NPC470284
0.7347 Intermediate Similarity NPC316807
0.713 Intermediate Similarity NPC470283
0.6789 Remote Similarity NPC208537
0.6789 Remote Similarity NPC270005
0.6762 Remote Similarity NPC476523
0.6733 Remote Similarity NPC314772
0.6733 Remote Similarity NPC314968
0.6729 Remote Similarity NPC470282
0.6538 Remote Similarity NPC471420
0.6531 Remote Similarity NPC223174
0.6531 Remote Similarity NPC327486
0.6531 Remote Similarity NPC327753
0.646 Remote Similarity NPC330590
0.6452 Remote Similarity NPC313813
0.6446 Remote Similarity NPC121479
0.6446 Remote Similarity NPC57436
0.6442 Remote Similarity NPC318258
0.6441 Remote Similarity NPC189854
0.6441 Remote Similarity NPC62845
0.6441 Remote Similarity NPC92874
0.6441 Remote Similarity NPC166242
0.6441 Remote Similarity NPC322449
0.6387 Remote Similarity NPC325900
0.6387 Remote Similarity NPC10897
0.6356 Remote Similarity NPC314398
0.6356 Remote Similarity NPC314413
0.6356 Remote Similarity NPC239705
0.6346 Remote Similarity NPC150557
0.6239 Remote Similarity NPC471628
0.6239 Remote Similarity NPC56298
0.6182 Remote Similarity NPC306838
0.6161 Remote Similarity NPC195969
0.6161 Remote Similarity NPC176381
0.6126 Remote Similarity NPC43850
0.6126 Remote Similarity NPC314007
0.6126 Remote Similarity NPC477060
0.6126 Remote Similarity NPC214376
0.6126 Remote Similarity NPC314408
0.6126 Remote Similarity NPC123746
0.6121 Remote Similarity NPC313821
0.6121 Remote Similarity NPC189629
0.6116 Remote Similarity NPC475918
0.6102 Remote Similarity NPC225978
0.6102 Remote Similarity NPC271207
0.6102 Remote Similarity NPC255175
0.6102 Remote Similarity NPC206711
0.6053 Remote Similarity NPC328646
0.605 Remote Similarity NPC188453
0.605 Remote Similarity NPC42320
0.6036 Remote Similarity NPC313552
0.6 Remote Similarity NPC477198
0.6 Remote Similarity NPC315334
0.5981 Remote Similarity NPC70574
0.5966 Remote Similarity NPC315036
0.5935 Remote Similarity NPC317534
0.5909 Remote Similarity NPC94319
0.5888 Remote Similarity NPC98750
0.5882 Remote Similarity NPC476967
0.5872 Remote Similarity NPC271772
0.5872 Remote Similarity NPC36927
0.5859 Remote Similarity NPC259586
0.5842 Remote Similarity NPC316445
0.5833 Remote Similarity NPC83248
0.5833 Remote Similarity NPC100204
0.5818 Remote Similarity NPC165119
0.5818 Remote Similarity NPC263058
0.5814 Remote Similarity NPC470621
0.5814 Remote Similarity NPC222481
0.5789 Remote Similarity NPC469943
0.5776 Remote Similarity NPC475603
0.5776 Remote Similarity NPC61894
0.5758 Remote Similarity NPC305261
0.5738 Remote Similarity NPC227622
0.5727 Remote Similarity NPC315969
0.5701 Remote Similarity NPC279575
0.5688 Remote Similarity NPC170595
0.5643 Remote Similarity NPC262050
0.562 Remote Similarity NPC474952
0.561 Remote Similarity NPC314387
0.5603 Remote Similarity NPC477072

  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 NPC59589 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
0.6733 Remote Similarity NPD9434 Approved
0.6733 Remote Similarity NPD9435 Approved
0.6667 Remote Similarity NPD5376 Approved
0.6549 Remote Similarity NPD6428 Approved
0.6531 Remote Similarity NPD9445 Approved
0.646 Remote Similarity NPD5377 Approved
0.646 Remote Similarity NPD5378 Approved
0.646 Remote Similarity NPD5381 Approved
0.6446 Remote Similarity NPD4833 Approved
0.6446 Remote Similarity NPD35 Approved
0.6422 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6417 Remote Similarity NPD8174 Phase 2
0.6356 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4282 Approved
0.6306 Remote Similarity NPD3716 Discontinued
0.6239 Remote Similarity NPD4835 Approved
0.6239 Remote Similarity NPD4837 Approved
0.6239 Remote Similarity NPD4836 Approved
0.6239 Remote Similarity NPD4838 Approved
0.6198 Remote Similarity NPD8307 Discontinued
0.6161 Remote Similarity NPD5794 Approved
0.6161 Remote Similarity NPD5795 Approved
0.6161 Remote Similarity NPD5796 Clinical (unspecified phase)
0.6161 Remote Similarity NPD5797 Approved
0.6161 Remote Similarity NPD5798 Approved
0.6147 Remote Similarity NPD361 Discontinued
0.614 Remote Similarity NPD1447 Phase 3
0.614 Remote Similarity NPD1446 Phase 3
0.6134 Remote Similarity NPD7139 Approved
0.6134 Remote Similarity NPD7140 Approved
0.6134 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6126 Remote Similarity NPD3202 Approved
0.6126 Remote Similarity NPD3207 Approved
0.6126 Remote Similarity NPD3201 Approved
0.6126 Remote Similarity NPD3203 Approved
0.6126 Remote Similarity NPD3209 Approved
0.6126 Remote Similarity NPD2698 Approved
0.6126 Remote Similarity NPD3208 Approved
0.6121 Remote Similarity NPD3189 Approved
0.6121 Remote Similarity NPD3190 Approved
0.6121 Remote Similarity NPD3191 Approved
0.6066 Remote Similarity NPD8140 Approved
0.6048 Remote Similarity NPD8087 Discontinued
0.6036 Remote Similarity NPD3200 Clinical (unspecified phase)
0.6034 Remote Similarity NPD7844 Discontinued
0.6017 Remote Similarity NPD2255 Approved
0.5968 Remote Similarity NPD8306 Approved
0.5968 Remote Similarity NPD6941 Approved
0.5968 Remote Similarity NPD8305 Approved
0.5909 Remote Similarity NPD4828 Approved
0.5909 Remote Similarity NPD4827 Approved
0.5909 Remote Similarity NPD4826 Approved
0.5878 Remote Similarity NPD8346 Approved
0.5878 Remote Similarity NPD8345 Approved
0.5878 Remote Similarity NPD8347 Approved
0.582 Remote Similarity NPD8276 Approved
0.582 Remote Similarity NPD8275 Approved
0.5789 Remote Similarity NPD6436 Phase 3
0.5738 Remote Similarity NPD8082 Approved
0.5738 Remote Similarity NPD8138 Approved
0.5738 Remote Similarity NPD8086 Approved
0.5738 Remote Similarity NPD8139 Approved
0.5738 Remote Similarity NPD8085 Approved
0.5738 Remote Similarity NPD8084 Approved
0.5738 Remote Similarity NPD8083 Approved
0.5736 Remote Similarity NPD3204 Clinical (unspecified phase)
0.5727 Remote Similarity NPD2691 Clinical (unspecified phase)
0.5726 Remote Similarity NPD8393 Approved
0.5645 Remote Similarity NPD2700 Approved
0.5645 Remote Similarity NPD8081 Approved
0.561 Remote Similarity NPD3182 Approved
0.561 Remote Similarity NPD3185 Approved
0.561 Remote Similarity NPD3183 Approved
0.561 Remote Similarity NPD3184 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