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: NPC249754

*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
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 43277.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17373.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set

☑ 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 NPC249754 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
0.9318 High Similarity NPC308301
0.8372 Intermediate Similarity NPC81263
0.8222 Intermediate Similarity NPC203531
0.8222 Intermediate Similarity NPC236579
0.8163 Intermediate Similarity NPC305182
0.8085 Intermediate Similarity NPC282440
0.8 Intermediate Similarity NPC53541
0.8 Intermediate Similarity NPC314084
0.7955 Intermediate Similarity NPC80234
0.7917 Intermediate Similarity NPC21844
0.7907 Intermediate Similarity NPC14608
0.7872 Intermediate Similarity NPC47363
0.7872 Intermediate Similarity NPC287231
0.7818 Intermediate Similarity NPC470363
0.7778 Intermediate Similarity NPC165533
0.7778 Intermediate Similarity NPC256163
0.7778 Intermediate Similarity NPC250028
0.7778 Intermediate Similarity NPC149299
0.7778 Intermediate Similarity NPC12156
0.7778 Intermediate Similarity NPC40597
0.7778 Intermediate Similarity NPC161097
0.7778 Intermediate Similarity NPC28598
0.7755 Intermediate Similarity NPC324793
0.7755 Intermediate Similarity NPC477878
0.7727 Intermediate Similarity NPC316546
0.7674 Intermediate Similarity NPC80396
0.7674 Intermediate Similarity NPC80641
0.7674 Intermediate Similarity NPC154642
0.766 Intermediate Similarity NPC317128
0.7556 Intermediate Similarity NPC219536
0.7556 Intermediate Similarity NPC31551
0.7556 Intermediate Similarity NPC223249
0.75 Intermediate Similarity NPC128996
0.75 Intermediate Similarity NPC472020
0.75 Intermediate Similarity NPC472019
0.75 Intermediate Similarity NPC226602
0.75 Intermediate Similarity NPC55023
0.7451 Intermediate Similarity NPC55678
0.7442 Intermediate Similarity NPC155872
0.7368 Intermediate Similarity NPC472021
0.7358 Intermediate Similarity NPC72722
0.7347 Intermediate Similarity NPC314679
0.7347 Intermediate Similarity NPC12438
0.7347 Intermediate Similarity NPC30195
0.7333 Intermediate Similarity NPC22903
0.7333 Intermediate Similarity NPC54980
0.7333 Intermediate Similarity NPC305660
0.7333 Intermediate Similarity NPC201622
0.7308 Intermediate Similarity NPC287811
0.7288 Intermediate Similarity NPC314103
0.7255 Intermediate Similarity NPC26253
0.7234 Intermediate Similarity NPC248763
0.7234 Intermediate Similarity NPC325452
0.7209 Intermediate Similarity NPC57499
0.7209 Intermediate Similarity NPC286498
0.7209 Intermediate Similarity NPC154396
0.7083 Intermediate Similarity NPC325102
0.7059 Intermediate Similarity NPC13105
0.7059 Intermediate Similarity NPC106872
0.7049 Intermediate Similarity NPC315525
0.7049 Intermediate Similarity NPC135043
0.7045 Intermediate Similarity NPC86545
0.7045 Intermediate Similarity NPC196442
0.7045 Intermediate Similarity NPC301398
0.7045 Intermediate Similarity NPC223374
0.7 Intermediate Similarity NPC105329
0.7 Intermediate Similarity NPC52700
0.7 Intermediate Similarity NPC63182
0.7 Intermediate Similarity NPC145045
0.6977 Remote Similarity NPC41007
0.6977 Remote Similarity NPC35371
0.6977 Remote Similarity NPC322892
0.6977 Remote Similarity NPC168714
0.6977 Remote Similarity NPC286695
0.6977 Remote Similarity NPC178643
0.6935 Remote Similarity NPC286842
0.6909 Remote Similarity NPC319589
0.6909 Remote Similarity NPC23155
0.6909 Remote Similarity NPC320588
0.6909 Remote Similarity NPC469937
0.6909 Remote Similarity NPC53463
0.6885 Remote Similarity NPC469926
0.6885 Remote Similarity NPC476330
0.6885 Remote Similarity NPC215987
0.6885 Remote Similarity NPC306805
0.6875 Remote Similarity NPC149184
0.6875 Remote Similarity NPC307783
0.6875 Remote Similarity NPC196924
0.6875 Remote Similarity NPC216630
0.6875 Remote Similarity NPC209970
0.6875 Remote Similarity NPC171736
0.6863 Remote Similarity NPC324004
0.6863 Remote Similarity NPC328497
0.6863 Remote Similarity NPC326957
0.6852 Remote Similarity NPC310746
0.6833 Remote Similarity NPC474552
0.6833 Remote Similarity NPC235788
0.6825 Remote Similarity NPC82315
0.6809 Remote Similarity NPC3531
0.68 Remote Similarity NPC273545
0.6792 Remote Similarity NPC142103
0.6744 Remote Similarity NPC40965
0.6744 Remote Similarity NPC12904
0.6739 Remote Similarity NPC252843
0.6735 Remote Similarity NPC67462
0.6735 Remote Similarity NPC176500
0.6667 Remote Similarity NPC289344
0.6667 Remote Similarity NPC306750
0.6667 Remote Similarity NPC469925
0.6667 Remote Similarity NPC156630
0.6667 Remote Similarity NPC469923
0.6667 Remote Similarity NPC291724
0.6667 Remote Similarity NPC469922
0.6667 Remote Similarity NPC274261
0.6615 Remote Similarity NPC470268
0.661 Remote Similarity NPC475821
0.661 Remote Similarity NPC469924
0.661 Remote Similarity NPC125506
0.6604 Remote Similarity NPC250919
0.66 Remote Similarity NPC74845
0.6515 Remote Similarity NPC469940
0.6512 Remote Similarity NPC21374
0.65 Remote Similarity NPC45097
0.6491 Remote Similarity NPC223677
0.6491 Remote Similarity NPC10316
0.6491 Remote Similarity NPC28779
0.6491 Remote Similarity NPC200845
0.6491 Remote Similarity NPC128061
0.6481 Remote Similarity NPC90904
0.6471 Remote Similarity NPC8219
0.6462 Remote Similarity NPC178541
0.6458 Remote Similarity NPC183424
0.6458 Remote Similarity NPC201844
0.6458 Remote Similarity NPC261080
0.6458 Remote Similarity NPC14227
0.6458 Remote Similarity NPC279026
0.6458 Remote Similarity NPC113928
0.6458 Remote Similarity NPC301585
0.6458 Remote Similarity NPC118968
0.6458 Remote Similarity NPC301696
0.6458 Remote Similarity NPC294085
0.6458 Remote Similarity NPC214610
0.6458 Remote Similarity NPC154186
0.6458 Remote Similarity NPC94368
0.6418 Remote Similarity NPC51249
0.6418 Remote Similarity NPC473775
0.6418 Remote Similarity NPC474100
0.6418 Remote Similarity NPC473699
0.6418 Remote Similarity NPC475230
0.6418 Remote Similarity NPC475260
0.6418 Remote Similarity NPC475232
0.64 Remote Similarity NPC474125
0.64 Remote Similarity NPC71317
0.64 Remote Similarity NPC474126
0.64 Remote Similarity NPC129972
0.64 Remote Similarity NPC301528
0.6383 Remote Similarity NPC69245
0.6364 Remote Similarity NPC475310
0.6349 Remote Similarity NPC157518
0.6346 Remote Similarity NPC172042
0.6324 Remote Similarity NPC474551
0.6308 Remote Similarity NPC319007
0.6304 Remote Similarity NPC218357
0.6296 Remote Similarity NPC223675
0.6296 Remote Similarity NPC304162
0.6279 Remote Similarity NPC127696
0.6275 Remote Similarity NPC19305
0.6275 Remote Similarity NPC255837
0.6269 Remote Similarity NPC470243
0.6269 Remote Similarity NPC478227
0.625 Remote Similarity NPC268826
0.625 Remote Similarity NPC473568
0.625 Remote Similarity NPC469714
0.625 Remote Similarity NPC216407
0.625 Remote Similarity NPC170167
0.625 Remote Similarity NPC469712
0.6232 Remote Similarity NPC228411
0.6232 Remote Similarity NPC474419
0.6232 Remote Similarity NPC179858
0.6232 Remote Similarity NPC324762
0.6232 Remote Similarity NPC477934
0.623 Remote Similarity NPC478126
0.623 Remote Similarity NPC204173
0.6222 Remote Similarity NPC147054
0.6212 Remote Similarity NPC28526
0.6212 Remote Similarity NPC295788
0.62 Remote Similarity NPC103286
0.62 Remote Similarity NPC163746
0.619 Remote Similarity NPC34883
0.6176 Remote Similarity NPC109510
0.6176 Remote Similarity NPC238425
0.6176 Remote Similarity NPC474543
0.6176 Remote Similarity NPC470237
0.6176 Remote Similarity NPC472018
0.6176 Remote Similarity NPC167145
0.617 Remote Similarity NPC155263
0.617 Remote Similarity NPC134782
0.6154 Remote Similarity NPC469781
0.6154 Remote Similarity NPC41542
0.6143 Remote Similarity NPC477933

  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 NPC249754 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
0.7872 Intermediate Similarity NPD2699 Approved
0.7755 Intermediate Similarity NPD6125 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD2266 Phase 2
0.7547 Intermediate Similarity NPD3729 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9449 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD387 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD634 Phase 3
0.7333 Intermediate Similarity NPD3206 Approved
0.717 Intermediate Similarity NPD3186 Phase 1
0.7045 Intermediate Similarity NPD9447 Approved
0.6909 Remote Similarity NPD3730 Approved
0.6909 Remote Similarity NPD3728 Approved
0.6897 Remote Similarity NPD3198 Approved
0.6875 Remote Similarity NPD2270 Approved
0.6842 Remote Similarity NPD4279 Approved
0.6809 Remote Similarity NPD77 Approved
0.6809 Remote Similarity NPD9450 Approved
0.6721 Remote Similarity NPD7909 Approved
0.661 Remote Similarity NPD4280 Approved
0.6471 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6462 Remote Similarity NPD3726 Approved
0.6462 Remote Similarity NPD3725 Approved
0.6458 Remote Similarity NPD9655 Approved
0.6458 Remote Similarity NPD9448 Phase 2
0.6458 Remote Similarity NPD633 Phase 3
0.6364 Remote Similarity NPD9638 Phase 2
0.6316 Remote Similarity NPD615 Clinical (unspecified phase)
0.6269 Remote Similarity NPD5777 Approved
0.6087 Remote Similarity NPD900 Approved
0.6 Remote Similarity NPD1460 Approved
0.6 Remote Similarity NPD2257 Approved
0.6 Remote Similarity NPD9635 Discontinued
0.5972 Remote Similarity NPD4802 Phase 2
0.5972 Remote Similarity NPD4238 Approved
0.597 Remote Similarity NPD2697 Approved
0.597 Remote Similarity NPD2696 Approved
0.597 Remote Similarity NPD2695 Approved
0.597 Remote Similarity NPD2694 Approved
0.5846 Remote Similarity NPD9496 Clinical (unspecified phase)
0.5821 Remote Similarity NPD229 Approved
0.5818 Remote Similarity NPD5343 Approved
0.5789 Remote Similarity NPD29 Approved
0.5789 Remote Similarity NPD28 Approved
0.5789 Remote Similarity NPD7348 Clinical (unspecified phase)
0.5775 Remote Similarity NPD8039 Approved
0.5775 Remote Similarity NPD3702 Approved
0.5769 Remote Similarity NPD1462 Approved
0.5694 Remote Similarity NPD6117 Approved
0.5686 Remote Similarity NPD7536 Approved
0.5658 Remote Similarity NPD7345 Approved
0.5658 Remote Similarity NPD6435 Approved
0.5634 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5616 Remote Similarity NPD6116 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