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: NPC313547

*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
NPT876 Individual Protein Guanine deaminase Homo sapiens IC50 = 5000.0 nM PMID[531692]
NPT2 Others Unspecified Ki = 2500.0 nM PMID[531692]
NPT2 Others Unspecified Ki = 2500.0 nM PMID[531693]

☑ 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 NPC313547 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
0.8846 High Similarity NPC293163
0.8598 High Similarity NPC59314
0.8158 Intermediate Similarity NPC41958
0.7899 Intermediate Similarity NPC327579
0.7798 Intermediate Similarity NPC320256
0.7478 Intermediate Similarity NPC119133
0.7417 Intermediate Similarity NPC63433
0.7328 Intermediate Similarity NPC262926
0.7308 Intermediate Similarity NPC57279
0.7273 Intermediate Similarity NPC61198
0.7206 Intermediate Similarity NPC315642
0.7206 Intermediate Similarity NPC74306
0.719 Intermediate Similarity NPC327613
0.7155 Intermediate Similarity NPC10466
0.7154 Intermediate Similarity NPC287876
0.7077 Intermediate Similarity NPC14330
0.7054 Intermediate Similarity NPC51000
0.7045 Intermediate Similarity NPC324009
0.7023 Intermediate Similarity NPC246193
0.7007 Intermediate Similarity NPC186619
0.6992 Remote Similarity NPC319221
0.6949 Remote Similarity NPC476099
0.6912 Remote Similarity NPC30326
0.6906 Remote Similarity NPC318590
0.6906 Remote Similarity NPC251233
0.6906 Remote Similarity NPC211820
0.688 Remote Similarity NPC240084
0.6857 Remote Similarity NPC89147
0.6857 Remote Similarity NPC177169
0.6857 Remote Similarity NPC274384
0.6857 Remote Similarity NPC317746
0.6842 Remote Similarity NPC9639
0.6809 Remote Similarity NPC64705
0.6809 Remote Similarity NPC232408
0.6794 Remote Similarity NPC180462
0.6667 Remote Similarity NPC312187
0.6667 Remote Similarity NPC4837
0.6667 Remote Similarity NPC476562
0.6642 Remote Similarity NPC320818
0.6614 Remote Similarity NPC278549
0.6583 Remote Similarity NPC111132
0.6529 Remote Similarity NPC18335
0.6515 Remote Similarity NPC15566
0.65 Remote Similarity NPC476561
0.6489 Remote Similarity NPC5707
0.6475 Remote Similarity NPC155498
0.6439 Remote Similarity NPC109322
0.6418 Remote Similarity NPC144223
0.6397 Remote Similarity NPC243319
0.6391 Remote Similarity NPC248007
0.6385 Remote Similarity NPC252603
0.6338 Remote Similarity NPC317821
0.6328 Remote Similarity NPC148385
0.6268 Remote Similarity NPC129756
0.625 Remote Similarity NPC8590
0.6232 Remote Similarity NPC235501
0.6231 Remote Similarity NPC68938
0.6224 Remote Similarity NPC185903
0.6197 Remote Similarity NPC33996
0.6194 Remote Similarity NPC14590
0.6165 Remote Similarity NPC139776
0.6164 Remote Similarity NPC156461
0.6164 Remote Similarity NPC174020
0.6164 Remote Similarity NPC21448
0.6164 Remote Similarity NPC107374
0.6159 Remote Similarity NPC104011
0.6138 Remote Similarity NPC229974
0.6127 Remote Similarity NPC18223
0.6127 Remote Similarity NPC237812
0.6124 Remote Similarity NPC199790
0.6122 Remote Similarity NPC164665
0.6122 Remote Similarity NPC189068
0.6121 Remote Similarity NPC290449
0.6111 Remote Similarity NPC209525
0.6111 Remote Similarity NPC286696
0.6111 Remote Similarity NPC161659
0.6093 Remote Similarity NPC328479
0.6081 Remote Similarity NPC219313
0.6081 Remote Similarity NPC309832
0.6081 Remote Similarity NPC269827
0.6067 Remote Similarity NPC150853
0.6061 Remote Similarity NPC158847
0.6039 Remote Similarity NPC239737
0.6029 Remote Similarity NPC180493
0.6027 Remote Similarity NPC314152
0.6016 Remote Similarity NPC187191
0.6016 Remote Similarity NPC47936
0.6016 Remote Similarity NPC326248
0.6 Remote Similarity NPC195140
0.6 Remote Similarity NPC476564
0.6 Remote Similarity NPC25465
0.6 Remote Similarity NPC136349
0.5987 Remote Similarity NPC321052
0.5985 Remote Similarity NPC189314
0.5974 Remote Similarity NPC52238
0.5951 Remote Similarity NPC313897
0.5935 Remote Similarity NPC313754
0.5935 Remote Similarity NPC54320
0.5935 Remote Similarity NPC311197
0.5921 Remote Similarity NPC185991
0.5921 Remote Similarity NPC211025
0.5921 Remote Similarity NPC85689
0.5906 Remote Similarity NPC327477
0.5887 Remote Similarity NPC87981
0.5887 Remote Similarity NPC174114
0.5882 Remote Similarity NPC472816
0.5882 Remote Similarity NPC321814
0.5855 Remote Similarity NPC326694
0.5844 Remote Similarity NPC302778
0.5844 Remote Similarity NPC164952
0.5844 Remote Similarity NPC130586
0.5844 Remote Similarity NPC212551
0.584 Remote Similarity NPC273327
0.5828 Remote Similarity NPC121222
0.5806 Remote Similarity NPC60537
0.5806 Remote Similarity NPC174802
0.5789 Remote Similarity NPC313514
0.5769 Remote Similarity NPC224076
0.5736 Remote Similarity NPC75131
0.5732 Remote Similarity NPC226245
0.5732 Remote Similarity NPC316618
0.5732 Remote Similarity NPC93365
0.5714 Remote Similarity NPC161224
0.5714 Remote Similarity NPC210947
0.5714 Remote Similarity NPC324484
0.5685 Remote Similarity NPC314646
0.5682 Remote Similarity NPC256849
0.568 Remote Similarity NPC332382
0.5679 Remote Similarity NPC261595
0.5679 Remote Similarity NPC325906
0.5677 Remote Similarity NPC207633
0.5664 Remote Similarity NPC237936
0.5655 Remote Similarity NPC126634
0.5646 Remote Similarity NPC62151
0.5644 Remote Similarity NPC321458
0.5644 Remote Similarity NPC324033
0.561 Remote Similarity NPC290959

  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 NPC313547 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
0.8598 High Similarity NPD8837 Clinical (unspecified phase)
0.8435 Intermediate Similarity NPD9360 Approved
0.8393 Intermediate Similarity NPD9375 Discontinued
0.8205 Intermediate Similarity NPD307 Approved
0.8174 Intermediate Similarity NPD9374 Approved
0.8 Intermediate Similarity NPD9373 Approved
0.7983 Intermediate Similarity NPD9409 Discontinued
0.7899 Intermediate Similarity NPD9607 Approved
0.7815 Intermediate Similarity NPD9606 Approved
0.7795 Intermediate Similarity NPD209 Clinical (unspecified phase)
0.7699 Intermediate Similarity NPD9626 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD237 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD515 Phase 1
0.7478 Intermediate Similarity NPD9291 Approved
0.7442 Intermediate Similarity NPD545 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD547 Clinical (unspecified phase)
0.7424 Intermediate Similarity NPD1808 Phase 1
0.7328 Intermediate Similarity NPD194 Clinical (unspecified phase)
0.7287 Intermediate Similarity NPD9632 Phase 3
0.7273 Intermediate Similarity NPD1121 Approved
0.7273 Intermediate Similarity NPD1120 Approved
0.7273 Intermediate Similarity NPD252 Clinical (unspecified phase)
0.7206 Intermediate Similarity NPD582 Approved
0.7154 Intermediate Similarity NPD8829 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1430 Approved
0.7132 Intermediate Similarity NPD1431 Approved
0.7121 Intermediate Similarity NPD9083 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD8838 Approved
0.6934 Remote Similarity NPD549 Approved
0.6742 Remote Similarity NPD870 Clinical (unspecified phase)
0.6723 Remote Similarity NPD341 Approved
0.6723 Remote Similarity NPD340 Approved
0.6713 Remote Similarity NPD775 Approved
0.669 Remote Similarity NPD7842 Phase 2
0.6667 Remote Similarity NPD8954 Approved
0.6667 Remote Similarity NPD8955 Approved
0.6587 Remote Similarity NPD9584 Phase 2
0.6583 Remote Similarity NPD8859 Approved
0.6583 Remote Similarity NPD8861 Approved
0.6583 Remote Similarity NPD8862 Approved
0.6575 Remote Similarity NPD3086 Phase 3
0.6565 Remote Similarity NPD798 Discontinued
0.6529 Remote Similarity NPD8836 Approved
0.6515 Remote Similarity NPD579 Clinical (unspecified phase)
0.6507 Remote Similarity NPD3085 Phase 1
0.6489 Remote Similarity NPD8830 Phase 3
0.6466 Remote Similarity NPD9408 Phase 3
0.646 Remote Similarity NPD9103 Approved
0.646 Remote Similarity NPD9102 Approved
0.6418 Remote Similarity NPD300 Approved
0.6397 Remote Similarity NPD248 Discontinued
0.6397 Remote Similarity NPD9081 Clinical (unspecified phase)
0.6391 Remote Similarity NPD9084 Phase 2
0.6385 Remote Similarity NPD9289 Approved
0.6385 Remote Similarity NPD76 Approved
0.6385 Remote Similarity NPD9288 Approved
0.6385 Remote Similarity NPD9292 Approved
0.6351 Remote Similarity NPD353 Discontinued
0.635 Remote Similarity NPD282 Approved
0.635 Remote Similarity NPD9650 Phase 3
0.6343 Remote Similarity NPD281 Approved
0.6324 Remote Similarity NPD9633 Phase 3
0.6316 Remote Similarity NPD4074 Clinical (unspecified phase)
0.629 Remote Similarity NPD1816 Clinical (unspecified phase)
0.625 Remote Similarity NPD1128 Approved
0.625 Remote Similarity NPD1127 Approved
0.619 Remote Similarity NPD7531 Clinical (unspecified phase)
0.6186 Remote Similarity NPD9101 Discontinued
0.6164 Remote Similarity NPD250 Approved
0.6164 Remote Similarity NPD249 Approved
0.6159 Remote Similarity NPD1369 Phase 2
0.6159 Remote Similarity NPD1750 Clinical (unspecified phase)
0.6144 Remote Similarity NPD2624 Phase 2
0.6138 Remote Similarity NPD1117 Clinical (unspecified phase)
0.6131 Remote Similarity NPD1355 Clinical (unspecified phase)
0.6131 Remote Similarity NPD1356 Approved
0.6131 Remote Similarity NPD1354 Approved
0.6127 Remote Similarity NPD9133 Approved
0.6111 Remote Similarity NPD1118 Discontinued
0.6107 Remote Similarity NPD1368 Approved
0.6103 Remote Similarity NPD4812 Phase 1
0.6099 Remote Similarity NPD9484 Clinical (unspecified phase)
0.6093 Remote Similarity NPD536 Clinical (unspecified phase)
0.6081 Remote Similarity NPD186 Discovery
0.6081 Remote Similarity NPD195 Approved
0.6067 Remote Similarity NPD3708 Phase 2
0.6061 Remote Similarity NPD578 Discontinued
0.6053 Remote Similarity NPD214 Approved
0.6053 Remote Similarity NPD213 Clinical (unspecified phase)
0.6039 Remote Similarity NPD2646 Discontinued
0.6039 Remote Similarity NPD1732 Phase 3
0.6031 Remote Similarity NPD9132 Discontinued
0.6029 Remote Similarity NPD78 Approved
0.6029 Remote Similarity NPD9544 Approved
0.6027 Remote Similarity NPD185 Approved
0.6027 Remote Similarity NPD1451 Approved
0.6014 Remote Similarity NPD9628 Approved
0.6014 Remote Similarity NPD1730 Discontinued
0.6 Remote Similarity NPD193 Suspended
0.6 Remote Similarity NPD548 Clinical (unspecified phase)
0.5987 Remote Similarity NPD5768 Phase 2
0.5986 Remote Similarity NPD5342 Clinical (unspecified phase)
0.5985 Remote Similarity NPD8833 Approved
0.5985 Remote Similarity NPD8831 Approved
0.597 Remote Similarity NPD9290 Approved
0.5969 Remote Similarity NPD9412 Discontinued
0.5954 Remote Similarity NPD757 Phase 3
0.5948 Remote Similarity NPD1731 Clinical (unspecified phase)
0.5946 Remote Similarity NPD166 Approved
0.5935 Remote Similarity NPD219 Phase 3
0.5935 Remote Similarity NPD218 Approved
0.5935 Remote Similarity NPD217 Approved
0.5935 Remote Similarity NPD220 Clinical (unspecified phase)
0.5935 Remote Similarity NPD216 Approved
0.5935 Remote Similarity NPD3697 Discontinued
0.5921 Remote Similarity NPD283 Approved
0.5918 Remote Similarity NPD9183 Clinical (unspecified phase)
0.5874 Remote Similarity NPD1119 Phase 2
0.5847 Remote Similarity NPD8835 Approved
0.5844 Remote Similarity NPD242 Approved
0.5844 Remote Similarity NPD3107 Discontinued
0.5844 Remote Similarity NPD338 Approved
0.5839 Remote Similarity NPD9627 Approved
0.5827 Remote Similarity NPD9345 Clinical (unspecified phase)
0.5823 Remote Similarity NPD516 Clinical (unspecified phase)
0.5806 Remote Similarity NPD339 Approved
0.5806 Remote Similarity NPD2180 Approved
0.5789 Remote Similarity NPD7138 Phase 2
0.5782 Remote Similarity NPD3695 Approved
0.5782 Remote Similarity NPD3696 Approved
0.5778 Remote Similarity NPD580 Discontinued
0.5769 Remote Similarity NPD169 Phase 2
0.5748 Remote Similarity NPD9195 Approved
0.5745 Remote Similarity NPD1807 Clinical (unspecified phase)
0.5738 Remote Similarity NPD9190 Approved
0.5733 Remote Similarity NPD7158 Phase 1
0.5732 Remote Similarity NPD2604 Approved
0.5732 Remote Similarity NPD546 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9086 Approved
0.5693 Remote Similarity NPD2221 Clinical (unspecified phase)
0.5683 Remote Similarity NPD1389 Clinical (unspecified phase)
0.5683 Remote Similarity NPD1390 Phase 1
0.5683 Remote Similarity NPD1388 Phase 1
0.5682 Remote Similarity NPD9359 Approved
0.5682 Remote Similarity NPD9358 Approved
0.568 Remote Similarity NPD9134 Approved
0.568 Remote Similarity NPD9135 Approved
0.568 Remote Similarity NPD9255 Phase 2
0.5679 Remote Similarity NPD1777 Approved
0.5679 Remote Similarity NPD1776 Approved
0.5679 Remote Similarity NPD705 Clinical (unspecified phase)
0.5679 Remote Similarity NPD247 Clinical (unspecified phase)
0.5667 Remote Similarity NPD4240 Approved
0.5664 Remote Similarity NPD8185 Discontinued
0.5664 Remote Similarity NPD8186 Phase 1
0.5629 Remote Similarity NPD171 Discontinued
0.5616 Remote Similarity NPD535 Approved
0.5603 Remote Similarity NPD9366 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