Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC214376

*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
NPT317 Uncleic Acid Nucleic Acid MIC = 100000.0 nM PMID[528466]
NPT27 Others Unspecified C50 = 1.2 uM PMID[528467]
NPT27 Others Unspecified Uptake at C50 = 2.6 n.a. PMID[528467]
NPT27 Others Unspecified Kill at C50 = 99.0 % PMID[528467]
NPT27 Others Unspecified LD90 = 0.17 uM PMID[528467]
NPT4383 Uncleic Acid Ribosomal RNA A-site Kd = 25000.0 nM PMID[528468]
NPT4383 Uncleic Acid Ribosomal RNA A-site Kd = 16350.0 nM PMID[528469]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 384.0 ug.mL-1 PMID[528470]
NPT19 Organism Escherichia coli Escherichia coli MIC = 12.0 ug.mL-1 PMID[528470]
NPT19 Organism Escherichia coli Escherichia coli MIC = 768.0 ug.mL-1 PMID[528470]
NPT26263 SINGLE PROTEIN Aminoglycoside 3'-phosphotransferase type IIb Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Km = 10000.0 nM PMID[528470]
NPT26263 SINGLE PROTEIN Aminoglycoside 3'-phosphotransferase type IIb Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228) Kcat/Km = 190000.0 /M/s PMID[528470]
NPT19 Organism Escherichia coli Escherichia coli MIC = 8.0 ug.mL-1 PMID[528471]
NPT19 Organism Escherichia coli Escherichia coli MIC = 4.0 ug.mL-1 PMID[528471]
NPT19 Organism Escherichia coli Escherichia coli MIC >= 32.0 ug.mL-1 PMID[528471]
NPT317 Uncleic Acid Nucleic Acid Kd = 1700.0 nM PMID[528472]
NPT19 Organism Escherichia coli Escherichia coli MIC > 256.0 ug.mL-1 PMID[528473]
NPT19 Organism Escherichia coli Escherichia coli MIC = 0.25 ug.mL-1 PMID[528473]
NPT19 Organism Escherichia coli Escherichia coli MIC = 0.5 ug.mL-1 PMID[528473]
NPT2905 Organism Nocardia farcinica Nocardia farcinica MIC > 1024.0 ug.mL-1 PMID[528474]
NPT2905 Organism Nocardia farcinica Nocardia farcinica MIC = 256.0 ug.mL-1 PMID[528474]
NPT27 Others Unspecified Vdss = 0.25 L.kg-1 PMID[528475]
NPT27 Others Unspecified CL = 1.5 mL.min-1.kg-1 PMID[528475]
NPT27 Others Unspecified T1/2 = 2.5 hr PMID[528475]
NPT27 Others Unspecified MRT = 2.8 hr PMID[528475]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 8.0 ug.mL-1 PMID[528476]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 64.0 ug.mL-1 PMID[528476]
NPT19 Organism Escherichia coli Escherichia coli MIC = 8.0 ug.mL-1 PMID[528477]
NPT19 Organism Escherichia coli Escherichia coli MIC > 64.0 ug.mL-1 PMID[528477]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 64.0 ug.mL-1 PMID[528477]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 64.0 ug.mL-1 PMID[528477]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii MIC > 64.0 ug.mL-1 PMID[528477]
NPT1033 Organism Enterobacter cloacae Enterobacter cloacae MIC > 64.0 ug.mL-1 PMID[528477]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii MIC = 8.0 ug.mL-1 PMID[528477]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 2.0 ug.mL-1 PMID[528477]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 16.0 ug.mL-1 PMID[528477]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 32.0 ug.mL-1 PMID[528479]
NPT1122 Organism Haemophilus influenzae Haemophilus influenzae MIC = 8.0 ug.mL-1 PMID[528479]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 8.0 ug.mL-1 PMID[528479]
NPT19 Organism Escherichia coli Escherichia coli MIC = 4.0 ug.mL-1 PMID[528479]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii MIC = 16.0 ug.mL-1 PMID[528479]
NPT1264 Organism Burkholderia cepacia Burkholderia cepacia MIC > 32.0 ug.mL-1 PMID[528479]
NPT19 Organism Escherichia coli Escherichia coli MIC > 32.0 ug.mL-1 PMID[528479]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC > 32.0 ug.mL-1 PMID[528479]
NPT4383 Uncleic Acid Ribosomal RNA A-site IC50 = 90.0 nM PMID[528479]
NPT2 Others Unspecified IC50 = 115810.0 nM PMID[528479]
NPT2 Others Unspecified Ratio IC50 = 1286.78 n.a. PMID[528479]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[528480]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[528480]

☑ 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 NPC214376 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
0.9877 High Similarity NPC313552
0.9759 High Similarity NPC176381
0.9759 High Similarity NPC195969
0.9518 High Similarity NPC123746
0.9518 High Similarity NPC477060
0.9518 High Similarity NPC314007
0.9518 High Similarity NPC43850
0.9518 High Similarity NPC314408
0.9419 High Similarity NPC315334
0.9383 High Similarity NPC263058
0.9259 High Similarity NPC315969
0.8778 High Similarity NPC330590
0.8404 Intermediate Similarity NPC315036
0.8333 Intermediate Similarity NPC318258
0.8211 Intermediate Similarity NPC471628
0.8211 Intermediate Similarity NPC56298
0.802 Intermediate Similarity NPC121479
0.802 Intermediate Similarity NPC57436
0.7692 Intermediate Similarity NPC306838
0.7531 Intermediate Similarity NPC291650
0.7531 Intermediate Similarity NPC322801
0.7531 Intermediate Similarity NPC129100
0.75 Intermediate Similarity NPC83248
0.75 Intermediate Similarity NPC100204
0.7444 Intermediate Similarity NPC165119
0.7426 Intermediate Similarity NPC221148
0.7419 Intermediate Similarity NPC470282
0.7386 Intermediate Similarity NPC316807
0.7303 Intermediate Similarity NPC70574
0.729 Intermediate Similarity NPC241597
0.7232 Intermediate Similarity NPC94319
0.7191 Intermediate Similarity NPC98750
0.7143 Intermediate Similarity NPC36927
0.7143 Intermediate Similarity NPC271772
0.7113 Intermediate Similarity NPC328646
0.6915 Remote Similarity NPC253975
0.6915 Remote Similarity NPC192025
0.6915 Remote Similarity NPC125253
0.6848 Remote Similarity NPC471420
0.6842 Remote Similarity NPC83839
0.6667 Remote Similarity NPC327753
0.6667 Remote Similarity NPC327486
0.6667 Remote Similarity NPC223174
0.6633 Remote Similarity NPC470284
0.663 Remote Similarity NPC150557
0.6574 Remote Similarity NPC317534
0.6436 Remote Similarity NPC208537
0.6436 Remote Similarity NPC270005
0.6344 Remote Similarity NPC314772
0.6344 Remote Similarity NPC314968
0.6311 Remote Similarity NPC470283
0.6265 Remote Similarity NPC290179
0.6265 Remote Similarity NPC34877
0.6235 Remote Similarity NPC17455
0.6224 Remote Similarity NPC476523
0.6218 Remote Similarity NPC20035
0.6154 Remote Similarity NPC474468
0.6147 Remote Similarity NPC314398
0.6147 Remote Similarity NPC239705
0.6147 Remote Similarity NPC314413
0.6129 Remote Similarity NPC244539
0.6126 Remote Similarity NPC59589
0.6121 Remote Similarity NPC313813
0.6091 Remote Similarity NPC189854
0.6091 Remote Similarity NPC166242
0.6091 Remote Similarity NPC322449
0.6091 Remote Similarity NPC62845
0.6091 Remote Similarity NPC92874
0.6064 Remote Similarity NPC313762
0.6049 Remote Similarity NPC323361
0.6049 Remote Similarity NPC130683
0.6036 Remote Similarity NPC325900
0.6036 Remote Similarity NPC10897
0.5963 Remote Similarity NPC42320
0.5963 Remote Similarity NPC188453
0.5952 Remote Similarity NPC472025
0.593 Remote Similarity NPC472026
0.5882 Remote Similarity NPC317023
0.587 Remote Similarity NPC137554
0.587 Remote Similarity NPC255535
0.587 Remote Similarity NPC476694
0.587 Remote Similarity NPC28959
0.587 Remote Similarity NPC299603
0.587 Remote Similarity NPC285014
0.587 Remote Similarity NPC476695
0.587 Remote Similarity NPC476696
0.5854 Remote Similarity NPC89145
0.5854 Remote Similarity NPC67660
0.5854 Remote Similarity NPC269166
0.5854 Remote Similarity NPC145112
0.5854 Remote Similarity NPC242073
0.5854 Remote Similarity NPC157514
0.5854 Remote Similarity NPC246558
0.5854 Remote Similarity NPC107914
0.5854 Remote Similarity NPC165198
0.5854 Remote Similarity NPC58629
0.5843 Remote Similarity NPC315980
0.581 Remote Similarity NPC61894
0.581 Remote Similarity NPC475603
0.5802 Remote Similarity NPC326533
0.5783 Remote Similarity NPC303727
0.5765 Remote Similarity NPC219040
0.5761 Remote Similarity NPC475694
0.5761 Remote Similarity NPC473710
0.5752 Remote Similarity NPC475918
0.5747 Remote Similarity NPC477750
0.5747 Remote Similarity NPC477753
0.5747 Remote Similarity NPC477763
0.5747 Remote Similarity NPC477757
0.5747 Remote Similarity NPC477755
0.5747 Remote Similarity NPC477762
0.5726 Remote Similarity NPC68327
0.5726 Remote Similarity NPC314306
0.5714 Remote Similarity NPC471418
0.5682 Remote Similarity NPC218150
0.5682 Remote Similarity NPC22774
0.5682 Remote Similarity NPC69669
0.5682 Remote Similarity NPC2432
0.5682 Remote Similarity NPC306462
0.5682 Remote Similarity NPC150680
0.5679 Remote Similarity NPC323574
0.5667 Remote Similarity NPC101746
0.5667 Remote Similarity NPC77191
0.5667 Remote Similarity NPC473952
0.5667 Remote Similarity NPC69798
0.5667 Remote Similarity NPC116377
0.5652 Remote Similarity NPC268922
0.5647 Remote Similarity NPC148424
0.5647 Remote Similarity NPC8979
0.5632 Remote Similarity NPC143326
0.561 Remote Similarity NPC233726
0.561 Remote Similarity NPC23134
0.561 Remote Similarity NPC124963

  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 NPC214376 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
1.0 High Similarity NPD2698 Approved
0.9759 High Similarity NPD5797 Approved
0.9759 High Similarity NPD5796 Clinical (unspecified phase)
0.9759 High Similarity NPD5798 Approved
0.9759 High Similarity NPD5794 Approved
0.9759 High Similarity NPD5795 Approved
0.9518 High Similarity NPD3203 Approved
0.9518 High Similarity NPD3209 Approved
0.9518 High Similarity NPD3208 Approved
0.9518 High Similarity NPD3202 Approved
0.9518 High Similarity NPD3201 Approved
0.9518 High Similarity NPD3207 Approved
0.9398 High Similarity NPD3200 Clinical (unspecified phase)
0.8778 High Similarity NPD5378 Approved
0.8778 High Similarity NPD5381 Approved
0.8778 High Similarity NPD5377 Approved
0.8387 Intermediate Similarity NPD4282 Approved
0.8211 Intermediate Similarity NPD4837 Approved
0.8211 Intermediate Similarity NPD4838 Approved
0.8211 Intermediate Similarity NPD4836 Approved
0.8211 Intermediate Similarity NPD4835 Approved
0.802 Intermediate Similarity NPD35 Approved
0.802 Intermediate Similarity NPD4833 Approved
0.798 Intermediate Similarity NPD5376 Approved
0.7531 Intermediate Similarity NPD9031 Approved
0.7531 Intermediate Similarity NPD9033 Approved
0.7531 Intermediate Similarity NPD9030 Approved
0.7531 Intermediate Similarity NPD9032 Approved
0.7426 Intermediate Similarity NPD1450 Approved
0.7426 Intermediate Similarity NPD1449 Approved
0.7353 Intermediate Similarity NPD2700 Approved
0.729 Intermediate Similarity NPD3731 Phase 3
0.7232 Intermediate Similarity NPD4828 Approved
0.7232 Intermediate Similarity NPD4826 Approved
0.7232 Intermediate Similarity NPD4827 Approved
0.7209 Intermediate Similarity NPD67 Phase 2
0.7209 Intermediate Similarity NPD9034 Approved
0.7172 Intermediate Similarity NPD6428 Approved
0.7156 Intermediate Similarity NPD4830 Approved
0.7156 Intermediate Similarity NPD4831 Approved
0.7156 Intermediate Similarity NPD4832 Approved
0.7103 Intermediate Similarity NPD2690 Discontinued
0.693 Remote Similarity NPD6436 Phase 3
0.6762 Remote Similarity NPD8045 Clinical (unspecified phase)
0.6757 Remote Similarity NPD3204 Clinical (unspecified phase)
0.6735 Remote Similarity NPD3716 Discontinued
0.6667 Remote Similarity NPD9445 Approved
0.6455 Remote Similarity NPD6941 Approved
0.6442 Remote Similarity NPD881 Approved
0.6344 Remote Similarity NPD9435 Approved
0.6344 Remote Similarity NPD9434 Approved
0.62 Remote Similarity NPD4759 Clinical (unspecified phase)
0.6106 Remote Similarity NPD8087 Discontinued
0.6058 Remote Similarity NPD1447 Phase 3
0.6058 Remote Similarity NPD1446 Phase 3
0.6055 Remote Similarity NPD7139 Approved
0.6055 Remote Similarity NPD7140 Approved
0.6055 Remote Similarity NPD7141 Clinical (unspecified phase)
0.6049 Remote Similarity NPD889 Approved
0.6049 Remote Similarity NPD895 Approved
0.6049 Remote Similarity NPD894 Approved
0.6049 Remote Similarity NPD887 Approved
0.5926 Remote Similarity NPD2255 Approved
0.5926 Remote Similarity NPD2269 Approved
0.5909 Remote Similarity NPD1457 Discontinued
0.5895 Remote Similarity NPD372 Clinical (unspecified phase)
0.5854 Remote Similarity NPD893 Approved
0.5854 Remote Similarity NPD891 Phase 3
0.5854 Remote Similarity NPD890 Clinical (unspecified phase)
0.5854 Remote Similarity NPD892 Phase 3
0.5854 Remote Similarity NPD888 Phase 3
0.5842 Remote Similarity NPD394 Phase 3
0.5802 Remote Similarity NPD905 Approved
0.5802 Remote Similarity NPD904 Phase 3
0.5789 Remote Similarity NPD8174 Phase 2
0.5785 Remote Similarity NPD8347 Approved
0.5785 Remote Similarity NPD8345 Approved
0.5785 Remote Similarity NPD8346 Approved
0.5747 Remote Similarity NPD6123 Approved
0.5745 Remote Similarity NPD389 Phase 3
0.5743 Remote Similarity NPD361 Discontinued
0.5726 Remote Similarity NPD6430 Approved
0.5726 Remote Similarity NPD6429 Approved
0.5702 Remote Similarity NPD8307 Discontinued
0.57 Remote Similarity NPD882 Phase 2
0.57 Remote Similarity NPD883 Phase 2
0.5682 Remote Similarity NPD9027 Phase 3
0.5682 Remote Similarity NPD9026 Phase 2
0.5682 Remote Similarity NPD9028 Phase 2
0.5682 Remote Similarity NPD9029 Phase 3
0.56 Remote Similarity NPD591 Approved
0.56 Remote Similarity NPD577 Phase 3

  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