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: NPC289344

*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
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 > 40000000.0 nM PMID[451613]
NPT1652 Individual Protein Serum paraoxonase/arylesterase 1 Homo sapiens Activity = 14.8 umol/min/mg PMID[451614]
NPT2 Others Unspecified Potency n.a. 69148 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27528.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13918.8 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 NPC289344 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
0.8571 High Similarity NPC154642
0.8571 High Similarity NPC80396
0.8 Intermediate Similarity NPC154396
0.8 Intermediate Similarity NPC57499
0.7895 Intermediate Similarity NPC81263
0.7895 Intermediate Similarity NPC80234
0.7895 Intermediate Similarity NPC223249
0.7895 Intermediate Similarity NPC94368
0.7778 Intermediate Similarity NPC317203
0.7714 Intermediate Similarity NPC286695
0.7714 Intermediate Similarity NPC322892
0.7714 Intermediate Similarity NPC99700
0.7692 Intermediate Similarity NPC256163
0.7692 Intermediate Similarity NPC149299
0.7692 Intermediate Similarity NPC40597
0.7692 Intermediate Similarity NPC165533
0.7692 Intermediate Similarity NPC250028
0.7568 Intermediate Similarity NPC80641
0.75 Intermediate Similarity NPC53541
0.7429 Intermediate Similarity NPC12904
0.7429 Intermediate Similarity NPC40965
0.7368 Intermediate Similarity NPC14608
0.7317 Intermediate Similarity NPC236579
0.7317 Intermediate Similarity NPC203531
0.7317 Intermediate Similarity NPC176500
0.7297 Intermediate Similarity NPC155872
0.7273 Intermediate Similarity NPC248233
0.7273 Intermediate Similarity NPC143211
0.7222 Intermediate Similarity NPC328710
0.7222 Intermediate Similarity NPC18224
0.7222 Intermediate Similarity NPC175342
0.7179 Intermediate Similarity NPC54980
0.7179 Intermediate Similarity NPC22903
0.7179 Intermediate Similarity NPC201622
0.7179 Intermediate Similarity NPC305660
0.7105 Intermediate Similarity NPC321699
0.7027 Intermediate Similarity NPC286498
0.7 Intermediate Similarity NPC31551
0.7 Intermediate Similarity NPC219536
0.6977 Remote Similarity NPC273545
0.6977 Remote Similarity NPC287231
0.6977 Remote Similarity NPC47363
0.697 Remote Similarity NPC166804
0.6842 Remote Similarity NPC156630
0.6842 Remote Similarity NPC196442
0.6842 Remote Similarity NPC86545
0.6842 Remote Similarity NPC301398
0.6842 Remote Similarity NPC223374
0.6829 Remote Similarity NPC161097
0.6829 Remote Similarity NPC28598
0.6829 Remote Similarity NPC12156
0.6818 Remote Similarity NPC172042
0.6818 Remote Similarity NPC282440
0.6818 Remote Similarity NPC308301
0.6818 Remote Similarity NPC63182
0.6818 Remote Similarity NPC105329
0.6818 Remote Similarity NPC52700
0.6818 Remote Similarity NPC145045
0.6809 Remote Similarity NPC314084
0.6667 Remote Similarity NPC134782
0.6667 Remote Similarity NPC21374
0.6667 Remote Similarity NPC249754
0.6667 Remote Similarity NPC3693
0.6667 Remote Similarity NPC326957
0.6667 Remote Similarity NPC32280
0.6667 Remote Similarity NPC41485
0.6667 Remote Similarity NPC155263
0.6667 Remote Similarity NPC28246
0.6571 Remote Similarity NPC234005
0.6571 Remote Similarity NPC159398
0.65 Remote Similarity NPC109026
0.65 Remote Similarity NPC252843
0.65 Remote Similarity NPC128996
0.6444 Remote Similarity NPC30195
0.6444 Remote Similarity NPC12438
0.6389 Remote Similarity NPC174368
0.6383 Remote Similarity NPC26253
0.6383 Remote Similarity NPC250919
0.6383 Remote Similarity NPC163345
0.6364 Remote Similarity NPC110107
0.6364 Remote Similarity NPC317128
0.6341 Remote Similarity NPC73245
0.6341 Remote Similarity NPC268826
0.6341 Remote Similarity NPC316546
0.6316 Remote Similarity NPC108238
0.6316 Remote Similarity NPC41007
0.6316 Remote Similarity NPC178643
0.6316 Remote Similarity NPC168714
0.6316 Remote Similarity NPC35371
0.625 Remote Similarity NPC55678
0.625 Remote Similarity NPC305182
0.619 Remote Similarity NPC118968
0.619 Remote Similarity NPC214610
0.619 Remote Similarity NPC261080
0.619 Remote Similarity NPC183424
0.619 Remote Similarity NPC279026
0.619 Remote Similarity NPC301585
0.619 Remote Similarity NPC201844
0.619 Remote Similarity NPC294085
0.619 Remote Similarity NPC301696
0.619 Remote Similarity NPC154186
0.619 Remote Similarity NPC14227
0.619 Remote Similarity NPC113928
0.617 Remote Similarity NPC106872
0.6122 Remote Similarity NPC287811
0.6111 Remote Similarity NPC281943
0.6111 Remote Similarity NPC317739
0.6098 Remote Similarity NPC206924
0.6061 Remote Similarity NPC8187
0.6061 Remote Similarity NPC203105
0.6061 Remote Similarity NPC23508
0.6 Remote Similarity NPC201132
0.6 Remote Similarity NPC59581
0.6 Remote Similarity NPC310746
0.6 Remote Similarity NPC127134
0.5957 Remote Similarity NPC328497
0.5957 Remote Similarity NPC324004
0.5946 Remote Similarity NPC127696
0.5946 Remote Similarity NPC248139
0.5946 Remote Similarity NPC180423
0.5909 Remote Similarity NPC196924
0.5909 Remote Similarity NPC163746
0.5909 Remote Similarity NPC216630
0.5909 Remote Similarity NPC149184
0.5909 Remote Similarity NPC171736
0.5909 Remote Similarity NPC209970
0.5909 Remote Similarity NPC248763
0.5909 Remote Similarity NPC103286
0.5909 Remote Similarity NPC325452
0.5909 Remote Similarity NPC307783
0.5897 Remote Similarity NPC217218
0.5897 Remote Similarity NPC147054
0.5897 Remote Similarity NPC125575
0.5882 Remote Similarity NPC71761
0.587 Remote Similarity NPC312547
0.5833 Remote Similarity NPC200618
0.5833 Remote Similarity NPC131770
0.5833 Remote Similarity NPC216130
0.5833 Remote Similarity NPC283626
0.5789 Remote Similarity NPC302611
0.5789 Remote Similarity NPC198126
0.5789 Remote Similarity NPC265882
0.5789 Remote Similarity NPC5934
0.5778 Remote Similarity NPC301528
0.5778 Remote Similarity NPC71317
0.5778 Remote Similarity NPC67462
0.5778 Remote Similarity NPC289686
0.5778 Remote Similarity NPC129972
0.5769 Remote Similarity NPC469937
0.5769 Remote Similarity NPC53463
0.5769 Remote Similarity NPC23155
0.5769 Remote Similarity NPC320588
0.575 Remote Similarity NPC127142
0.575 Remote Similarity NPC7814
0.5745 Remote Similarity NPC133771
0.5714 Remote Similarity NPC158179
0.5714 Remote Similarity NPC304162
0.5676 Remote Similarity NPC88135
0.5676 Remote Similarity NPC32279
0.566 Remote Similarity NPC200845
0.566 Remote Similarity NPC223677
0.566 Remote Similarity NPC10316
0.566 Remote Similarity NPC28779
0.566 Remote Similarity NPC128061
0.5652 Remote Similarity NPC323974
0.5652 Remote Similarity NPC74845
0.5652 Remote Similarity NPC19305
0.5652 Remote Similarity NPC255837
0.56 Remote Similarity NPC90904

  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 NPC289344 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
0.6977 Remote Similarity NPD2699 Approved
0.6522 Remote Similarity NPD2266 Phase 2
0.6522 Remote Similarity NPD6125 Clinical (unspecified phase)
0.65 Remote Similarity NPD9449 Clinical (unspecified phase)
0.6341 Remote Similarity NPD3206 Approved
0.619 Remote Similarity NPD9655 Approved
0.619 Remote Similarity NPD9448 Phase 2
0.619 Remote Similarity NPD633 Phase 3
0.6154 Remote Similarity NPD900 Approved
0.6 Remote Similarity NPD8989 Approved
0.6 Remote Similarity NPD9447 Approved
0.5946 Remote Similarity NPD62 Approved
0.5909 Remote Similarity NPD2270 Approved
0.5789 Remote Similarity NPD8856 Phase 2
0.5789 Remote Similarity NPD8618 Approved
0.5778 Remote Similarity NPD387 Clinical (unspecified phase)
0.5769 Remote Similarity NPD3728 Approved
0.5769 Remote Similarity NPD3730 Approved
0.5758 Remote Similarity NPD8616 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8615 Phase 2
0.575 Remote Similarity NPD8857 Approved
0.5652 Remote Similarity NPD9019 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