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  
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Similar NPs/Drugs  

  Natural Product: NPC315237

*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
NPT1187 Individual Protein Proteasome Macropain subunit MB1 Homo sapiens IC50 = 3.7 nM PMID[489422]
NPT1186 Individual Protein Proteasome Macropain subunit Homo sapiens IC50 = 160.0 nM PMID[489422]
NPT1185 Individual Protein Proteasome component C5 Homo sapiens IC50 = 2200.0 nM PMID[489422]
NPT214 Individual Protein Cathepsin B Homo sapiens IC50 = 120000.0 nM PMID[489422]
NPT5930 Individual Protein Cathepsin S Homo sapiens IC50 = 25000.0 nM PMID[489422]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 1.0 nM PMID[489422]
NPT1187 Individual Protein Proteasome Macropain subunit MB1 Homo sapiens Ratio = 0.27 n.a. PMID[489422]
NPT1186 Individual Protein Proteasome Macropain subunit Homo sapiens IC50 = 980.0 nM PMID[489423]
NPT1187 Individual Protein Proteasome Macropain subunit MB1 Homo sapiens IC50 = 47.0 nM PMID[489423]
NPT984 Cell Line Hepatocyte TC50 = 4.73 10'4nM PMID[489429]
NPT81 Cell Line A549 Homo sapiens Activity = 80.0 % PMID[489430]
NPT886 Cell Line NIH3T3 Mus musculus Activity = 80.0 % PMID[489430]
NPT71 Cell Line HEK293 Homo sapiens IC50 = 33.6 nM PMID[489434]
NPT1185 Individual Protein Proteasome component C5 Homo sapiens IC50 = 300.0 nM PMID[489437]
NPT1187 Individual Protein Proteasome Macropain subunit MB1 Homo sapiens IC50 = 26.0 nM PMID[489437]
NPT389 Cell Line RPMI-8226 Homo sapiens IC50 = 11.0 nM PMID[489443]
NPT5091 Subcellular Proteasome k obs / 1 = 37200.0 M-1 s-1 PMID[489420]
NPT2 Others Unspecified k obs / 1 = 20000.0 M-1 s-1 PMID[489421]
NPT2 Others Unspecified k obs / 1 = 43.0 M-1 s-1 PMID[489421]
NPT2 Others Unspecified k obs / 1 = 310.0 M-1 s-1 PMID[489421]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4.0 nM PMID[489421]
NPT2 Others Unspecified IC50 = 5.0 nM PMID[489424]
NPT2 Others Unspecified IC50 = 284.0 nM PMID[489424]
NPT2 Others Unspecified IC50 = 4560.0 nM PMID[489424]
NPT2 Others Unspecified IC50 = 284.0 nM PMID[489425]
NPT2 Others Unspecified IC50 = 5.0 nM PMID[489425]
NPT2 Others Unspecified IC50 = 4560.0 nM PMID[489425]
NPT2 Others Unspecified IC50 = 9.0 nM PMID[489426]
NPT2 Others Unspecified IC50 = 311.0 nM PMID[489426]
NPT2 Others Unspecified IC50 = 5640.0 nM PMID[489426]
NPT2 Others Unspecified IC50 = 284.0 nM PMID[489427]
NPT2 Others Unspecified IC50 = 5.0 nM PMID[489427]
NPT2 Others Unspecified IC50 = 4560.0 nM PMID[489427]
NPT2 Others Unspecified IC50 = 758.0 nM PMID[489427]
NPT2 Others Unspecified IC50 = 9.0 nM PMID[489427]
NPT2 Others Unspecified IC50 > 10000.0 nM PMID[489427]
NPT2 Others Unspecified IC50 = 284.0 nM PMID[489428]
NPT2 Others Unspecified IC50 = 5.0 nM PMID[489428]
NPT2 Others Unspecified IC50 = 4560.0 nM PMID[489428]
NPT2 Others Unspecified Selectivity Index = 11.97 n.a. PMID[489429]
NPT1188 Organism Plasmodium yoelii yoelii Plasmodium yoelii yoelii IC50 = 3950.0 nM PMID[489429]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Activity = 77.0 % PMID[489430]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Activity = 86.0 % PMID[489430]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 54.0 nM PMID[489430]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 41.0 nM PMID[489430]
NPT2 Others Unspecified FC = 112.0 n.a. PMID[489431]
NPT2 Others Unspecified FC = 100.0 n.a. PMID[489431]
NPT2 Others Unspecified IC50 = 60.0 nM PMID[489431]
NPT2 Others Unspecified IC50 = 6.0 nM PMID[489431]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 4.8 nM PMID[489431]
NPT1188 Organism Plasmodium yoelii yoelii Plasmodium yoelii yoelii IC50 = 3950.0 nM PMID[489433]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4.2 nM PMID[489434]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.3 nM PMID[489434]
NPT485 Organism Plasmodium falciparum (isolate K1 / Thailand) Plasmodium falciparum K1 IC50 = 2.8 nM PMID[489434]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2.0 nM PMID[489435]
NPT2 Others Unspecified IC50 = 261.0 nM PMID[489436]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2.2 nM PMID[489438]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.7 nM PMID[489438]
NPT2 Others Unspecified Inhibition = 100.0 % PMID[489439]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 11.8 nM PMID[489440]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[489441]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 0.7 nM PMID[489441]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 7.0 nM PMID[489442]
NPT2 Others Unspecified IC50 = 541.0 nM PMID[489443]
NPT2 Others Unspecified Ratio IC50 = 49.2 n.a. PMID[489443]

☑ 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 NPC315237 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
0.7426 Intermediate Similarity NPC220234
0.7358 Intermediate Similarity NPC67009
0.7228 Intermediate Similarity NPC134504
0.7228 Intermediate Similarity NPC47076
0.7212 Intermediate Similarity NPC5864
0.7212 Intermediate Similarity NPC301148
0.7212 Intermediate Similarity NPC124554
0.7075 Intermediate Similarity NPC124549
0.7 Intermediate Similarity NPC62263
0.7 Intermediate Similarity NPC173763
0.7 Intermediate Similarity NPC471098
0.6981 Remote Similarity NPC198344
0.697 Remote Similarity NPC474593
0.697 Remote Similarity NPC475801
0.6957 Remote Similarity NPC316242
0.6923 Remote Similarity NPC475440
0.69 Remote Similarity NPC474576
0.6882 Remote Similarity NPC478017
0.6882 Remote Similarity NPC315535
0.6882 Remote Similarity NPC315131
0.6881 Remote Similarity NPC171734
0.6703 Remote Similarity NPC43219
0.67 Remote Similarity NPC322966
0.663 Remote Similarity NPC86064
0.661 Remote Similarity NPC477238
0.6598 Remote Similarity NPC477730
0.6556 Remote Similarity NPC478256
0.6545 Remote Similarity NPC475637
0.6531 Remote Similarity NPC472351
0.6514 Remote Similarity NPC476877
0.65 Remote Similarity NPC477728
0.6495 Remote Similarity NPC246005
0.6471 Remote Similarity NPC477729
0.6465 Remote Similarity NPC227051
0.6446 Remote Similarity NPC470650
0.6446 Remote Similarity NPC470653
0.6446 Remote Similarity NPC470654
0.6441 Remote Similarity NPC477237
0.6421 Remote Similarity NPC473741
0.6421 Remote Similarity NPC477145
0.6396 Remote Similarity NPC476876
0.6392 Remote Similarity NPC476302
0.6392 Remote Similarity NPC470783
0.6387 Remote Similarity NPC470652
0.6373 Remote Similarity NPC275715
0.6364 Remote Similarity NPC145748
0.6364 Remote Similarity NPC95478
0.6364 Remote Similarity NPC155670
0.6344 Remote Similarity NPC263281
0.6344 Remote Similarity NPC178919
0.6339 Remote Similarity NPC137453
0.6333 Remote Similarity NPC160688
0.6327 Remote Similarity NPC53858
0.6327 Remote Similarity NPC84128
0.6325 Remote Similarity NPC296043
0.6306 Remote Similarity NPC323720
0.6289 Remote Similarity NPC476137
0.6289 Remote Similarity NPC476117
0.6289 Remote Similarity NPC476243
0.6289 Remote Similarity NPC476156
0.6273 Remote Similarity NPC475149
0.6273 Remote Similarity NPC471097
0.6271 Remote Similarity NPC329216
0.6262 Remote Similarity NPC473597
0.6261 Remote Similarity NPC476875
0.625 Remote Similarity NPC476019
0.625 Remote Similarity NPC241394
0.6224 Remote Similarity NPC23984
0.6186 Remote Similarity NPC31756
0.6186 Remote Similarity NPC473984
0.6186 Remote Similarity NPC312315
0.6161 Remote Similarity NPC128303
0.6154 Remote Similarity NPC178632
0.6147 Remote Similarity NPC475758
0.6129 Remote Similarity NPC477200
0.6117 Remote Similarity NPC52533
0.61 Remote Similarity NPC235078
0.6091 Remote Similarity NPC475791
0.6091 Remote Similarity NPC13175
0.6087 Remote Similarity NPC28348
0.6087 Remote Similarity NPC474298
0.6087 Remote Similarity NPC474299
0.6087 Remote Similarity NPC475808
0.6087 Remote Similarity NPC473985
0.6061 Remote Similarity NPC475542
0.6058 Remote Similarity NPC193386
0.6032 Remote Similarity NPC470655
0.6032 Remote Similarity NPC470651
0.6017 Remote Similarity NPC471202
0.6017 Remote Similarity NPC63191
0.6 Remote Similarity NPC207820
0.5978 Remote Similarity NPC10716
0.5978 Remote Similarity NPC195165
0.5968 Remote Similarity NPC50520
0.5962 Remote Similarity NPC168017
0.5946 Remote Similarity NPC233932
0.5941 Remote Similarity NPC47135
0.5938 Remote Similarity NPC313657
0.5934 Remote Similarity NPC474402
0.5922 Remote Similarity NPC477539
0.5914 Remote Similarity NPC212866
0.5914 Remote Similarity NPC29598
0.59 Remote Similarity NPC314466
0.5895 Remote Similarity NPC474403
0.5876 Remote Similarity NPC476324
0.5876 Remote Similarity NPC476130
0.5876 Remote Similarity NPC470782
0.5851 Remote Similarity NPC476285
0.5851 Remote Similarity NPC476291
0.5841 Remote Similarity NPC227622
0.5833 Remote Similarity NPC103391
0.5833 Remote Similarity NPC472536
0.5833 Remote Similarity NPC209156
0.5833 Remote Similarity NPC266888
0.5833 Remote Similarity NPC161774
0.5833 Remote Similarity NPC256312
0.5816 Remote Similarity NPC472594
0.5806 Remote Similarity NPC470110
0.5806 Remote Similarity NPC315188
0.5789 Remote Similarity NPC248283
0.5758 Remote Similarity NPC233108
0.5739 Remote Similarity NPC205176
0.5729 Remote Similarity NPC320865
0.5729 Remote Similarity NPC477641
0.5729 Remote Similarity NPC477643
0.5726 Remote Similarity NPC296143
0.5702 Remote Similarity NPC470592
0.57 Remote Similarity NPC51695
0.57 Remote Similarity NPC314858
0.57 Remote Similarity NPC200085
0.57 Remote Similarity NPC253703
0.5699 Remote Similarity NPC470109
0.5686 Remote Similarity NPC6902
0.5686 Remote Similarity NPC184473
0.5684 Remote Similarity NPC477642
0.5682 Remote Similarity NPC472578
0.5676 Remote Similarity NPC313821
0.5673 Remote Similarity NPC277918
0.567 Remote Similarity NPC126186
0.567 Remote Similarity NPC138435
0.5669 Remote Similarity NPC477518
0.566 Remote Similarity NPC473495
0.5648 Remote Similarity NPC477538
0.563 Remote Similarity NPC251122
0.5625 Remote Similarity NPC309525
0.5625 Remote Similarity NPC196007
0.5625 Remote Similarity NPC214532
0.5625 Remote Similarity NPC292819
0.5625 Remote Similarity NPC76297
0.5625 Remote Similarity NPC470781
0.562 Remote Similarity NPC469597
0.5614 Remote Similarity NPC188785
0.5612 Remote Similarity NPC472595
0.56 Remote Similarity NPC37681

  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 NPC315237 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
0.7604 Intermediate Similarity NPD4780 Clinical (unspecified phase)
0.6907 Remote Similarity NPD3723 Clinical (unspecified phase)
0.6882 Remote Similarity NPD7917 Clinical (unspecified phase)
0.6882 Remote Similarity NPD7918 Clinical (unspecified phase)
0.6321 Remote Similarity NPD7841 Clinical (unspecified phase)
0.6316 Remote Similarity NPD2689 Clinical (unspecified phase)
0.6275 Remote Similarity NPD3177 Phase 3
0.619 Remote Similarity NPD6699 Clinical (unspecified phase)
0.6162 Remote Similarity NPD2683 Discontinued
0.6087 Remote Similarity NPD8306 Approved
0.6087 Remote Similarity NPD8305 Approved
0.6071 Remote Similarity NPD6122 Discontinued
0.6055 Remote Similarity NPD8038 Phase 2
0.6044 Remote Similarity NPD2263 Discontinued
0.6042 Remote Similarity NPD1453 Phase 1
0.5982 Remote Similarity NPD8301 Approved
0.5982 Remote Similarity NPD8300 Approved
0.5941 Remote Similarity NPD7345 Approved
0.5922 Remote Similarity NPD7759 Phase 2
0.5922 Remote Similarity NPD7760 Phase 2
0.5914 Remote Similarity NPD3724 Clinical (unspecified phase)
0.5914 Remote Similarity NPD620 Approved
0.5914 Remote Similarity NPD7840 Approved
0.5913 Remote Similarity NPD8140 Approved
0.5913 Remote Similarity NPD6937 Approved
0.59 Remote Similarity NPD7762 Phase 2
0.59 Remote Similarity NPD7763 Phase 2
0.5895 Remote Similarity NPD3187 Discontinued
0.5859 Remote Similarity NPD4815 Discontinued
0.5841 Remote Similarity NPD8082 Approved
0.5841 Remote Similarity NPD8086 Approved
0.5841 Remote Similarity NPD8084 Approved
0.5841 Remote Similarity NPD8139 Approved
0.5841 Remote Similarity NPD8138 Approved
0.5841 Remote Similarity NPD8085 Approved
0.5841 Remote Similarity NPD8083 Approved
0.5833 Remote Similarity NPD355 Phase 2
0.5804 Remote Similarity NPD5359 Clinical (unspecified phase)
0.5794 Remote Similarity NPD4261 Phase 1
0.5789 Remote Similarity NPD8276 Approved
0.5789 Remote Similarity NPD8275 Approved
0.5789 Remote Similarity NPD8265 Approved
0.5776 Remote Similarity NPD8307 Discontinued
0.575 Remote Similarity NPD8298 Phase 2
0.5746 Remote Similarity NPD7113 Clinical (unspecified phase)
0.5743 Remote Similarity NPD612 Discontinued
0.5739 Remote Similarity NPD8081 Approved
0.5729 Remote Similarity NPD2256 Clinical (unspecified phase)
0.5714 Remote Similarity NPD3176 Clinical (unspecified phase)
0.569 Remote Similarity NPD8393 Approved
0.5686 Remote Similarity NPD1448 Clinical (unspecified phase)
0.5676 Remote Similarity NPD3189 Approved
0.5676 Remote Similarity NPD3190 Approved
0.5676 Remote Similarity NPD3191 Approved
0.5636 Remote Similarity NPD8394 Approved
0.5635 Remote Similarity NPD7652 Discontinued
0.563 Remote Similarity NPD8087 Discontinued
0.562 Remote Similarity NPD1376 Discontinued

  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