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: NPC98284

*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
NPT1418 Individual Protein Anandamide amidohydrolase Homo sapiens Ki > 300000.0 nM PMID[455983]

☑ 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 NPC98284 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
0.8 Intermediate Similarity NPC207815
0.7755 Intermediate Similarity NPC76976
0.7455 Intermediate Similarity NPC223677
0.7455 Intermediate Similarity NPC200845
0.7455 Intermediate Similarity NPC28779
0.7455 Intermediate Similarity NPC10316
0.7455 Intermediate Similarity NPC128061
0.7407 Intermediate Similarity NPC139545
0.7407 Intermediate Similarity NPC39633
0.7407 Intermediate Similarity NPC309606
0.7347 Intermediate Similarity NPC252978
0.7143 Intermediate Similarity NPC228473
0.7091 Intermediate Similarity NPC71761
0.7037 Intermediate Similarity NPC262968
0.6852 Remote Similarity NPC224227
0.6842 Remote Similarity NPC52264
0.6833 Remote Similarity NPC143857
0.6833 Remote Similarity NPC229252
0.6833 Remote Similarity NPC299730
0.6786 Remote Similarity NPC477724
0.6786 Remote Similarity NPC187361
0.6786 Remote Similarity NPC26102
0.678 Remote Similarity NPC469373
0.678 Remote Similarity NPC23418
0.6727 Remote Similarity NPC129263
0.6721 Remote Similarity NPC201939
0.6721 Remote Similarity NPC320305
0.6721 Remote Similarity NPC328776
0.6716 Remote Similarity NPC55652
0.6667 Remote Similarity NPC281972
0.6667 Remote Similarity NPC25417
0.6667 Remote Similarity NPC234597
0.6667 Remote Similarity NPC154245
0.6667 Remote Similarity NPC87564
0.6667 Remote Similarity NPC474267
0.6667 Remote Similarity NPC256209
0.6667 Remote Similarity NPC6095
0.6667 Remote Similarity NPC137538
0.6667 Remote Similarity NPC32467
0.6667 Remote Similarity NPC424
0.6667 Remote Similarity NPC261831
0.6667 Remote Similarity NPC49059
0.6667 Remote Similarity NPC85813
0.6667 Remote Similarity NPC88966
0.6667 Remote Similarity NPC290563
0.6615 Remote Similarity NPC470040
0.6613 Remote Similarity NPC54925
0.6607 Remote Similarity NPC92114
0.6562 Remote Similarity NPC284447
0.6557 Remote Similarity NPC243532
0.6557 Remote Similarity NPC154908
0.6557 Remote Similarity NPC252851
0.6557 Remote Similarity NPC226872
0.6557 Remote Similarity NPC158368
0.6552 Remote Similarity NPC477726
0.6552 Remote Similarity NPC477725
0.6552 Remote Similarity NPC223604
0.6545 Remote Similarity NPC59051
0.6538 Remote Similarity NPC108195
0.6508 Remote Similarity NPC68343
0.6508 Remote Similarity NPC328089
0.6491 Remote Similarity NPC294548
0.6491 Remote Similarity NPC139029
0.6491 Remote Similarity NPC34577
0.6491 Remote Similarity NPC321062
0.6491 Remote Similarity NPC36061
0.6491 Remote Similarity NPC1813
0.6491 Remote Similarity NPC474496
0.6491 Remote Similarity NPC70387
0.6481 Remote Similarity NPC216130
0.6452 Remote Similarity NPC66460
0.6452 Remote Similarity NPC271282
0.6452 Remote Similarity NPC325929
0.6452 Remote Similarity NPC321838
0.6444 Remote Similarity NPC151719
0.6441 Remote Similarity NPC471960
0.6441 Remote Similarity NPC477661
0.6441 Remote Similarity NPC470968
0.6441 Remote Similarity NPC475384
0.6441 Remote Similarity NPC473847
0.6441 Remote Similarity NPC18951
0.6441 Remote Similarity NPC470969
0.6441 Remote Similarity NPC161838
0.6441 Remote Similarity NPC470966
0.6441 Remote Similarity NPC477201
0.6441 Remote Similarity NPC470967
0.6429 Remote Similarity NPC473672
0.6429 Remote Similarity NPC474495
0.6393 Remote Similarity NPC325550
0.6393 Remote Similarity NPC326524
0.6393 Remote Similarity NPC329003
0.6364 Remote Similarity NPC163345
0.6349 Remote Similarity NPC29697
0.6333 Remote Similarity NPC470970
0.6333 Remote Similarity NPC474869
0.6327 Remote Similarity NPC34873
0.6327 Remote Similarity NPC40434
0.6316 Remote Similarity NPC188341
0.6316 Remote Similarity NPC49494
0.6316 Remote Similarity NPC161366
0.6316 Remote Similarity NPC281245
0.6296 Remote Similarity NPC110234
0.6296 Remote Similarity NPC44363
0.6296 Remote Similarity NPC163751
0.6275 Remote Similarity NPC469713
0.6271 Remote Similarity NPC473721
0.6271 Remote Similarity NPC473735
0.6271 Remote Similarity NPC473896
0.6271 Remote Similarity NPC473910
0.6271 Remote Similarity NPC475353
0.6271 Remote Similarity NPC473725
0.6271 Remote Similarity NPC474672
0.625 Remote Similarity NPC289388
0.625 Remote Similarity NPC477457
0.625 Remote Similarity NPC477456
0.625 Remote Similarity NPC469723
0.623 Remote Similarity NPC321030
0.6212 Remote Similarity NPC104537
0.6212 Remote Similarity NPC330426
0.6212 Remote Similarity NPC148192
0.6212 Remote Similarity NPC473829
0.6212 Remote Similarity NPC22101
0.6212 Remote Similarity NPC271921
0.6212 Remote Similarity NPC127091
0.6212 Remote Similarity NPC475443
0.619 Remote Similarity NPC475984
0.6182 Remote Similarity NPC91495
0.6167 Remote Similarity NPC179764
0.6167 Remote Similarity NPC187777
0.6154 Remote Similarity NPC255863
0.6154 Remote Similarity NPC136164
0.6154 Remote Similarity NPC245947
0.6154 Remote Similarity NPC318420
0.6154 Remote Similarity NPC67920
0.6154 Remote Similarity NPC287397
0.6154 Remote Similarity NPC149668
0.6154 Remote Similarity NPC326268
0.6154 Remote Similarity NPC298710
0.614 Remote Similarity NPC244452
0.614 Remote Similarity NPC261571
0.614 Remote Similarity NPC151782
0.6129 Remote Similarity NPC159650
0.6129 Remote Similarity NPC274927
0.6129 Remote Similarity NPC22897
0.6129 Remote Similarity NPC122239
0.6129 Remote Similarity NPC106851
0.6122 Remote Similarity NPC74352
0.6119 Remote Similarity NPC473559
0.6119 Remote Similarity NPC324981
0.6119 Remote Similarity NPC48218
0.6119 Remote Similarity NPC141481
0.6111 Remote Similarity NPC239754
0.6111 Remote Similarity NPC269074
0.6111 Remote Similarity NPC276825
0.6111 Remote Similarity NPC140501
0.6102 Remote Similarity NPC110732
0.6102 Remote Similarity NPC269615
0.6102 Remote Similarity NPC473532
0.6094 Remote Similarity NPC470965
0.6081 Remote Similarity NPC190008
0.6071 Remote Similarity NPC248884
0.6071 Remote Similarity NPC149821
0.6071 Remote Similarity NPC31194
0.6071 Remote Similarity NPC5413
0.6071 Remote Similarity NPC85079
0.6071 Remote Similarity NPC302310
0.6066 Remote Similarity NPC323498
0.6066 Remote Similarity NPC471279
0.6066 Remote Similarity NPC211752
0.6066 Remote Similarity NPC471277
0.6066 Remote Similarity NPC225929
0.6066 Remote Similarity NPC323597
0.6066 Remote Similarity NPC52012
0.6042 Remote Similarity NPC182392
0.6034 Remote Similarity NPC310746
0.6034 Remote Similarity NPC106531
0.6034 Remote Similarity NPC170167
0.6032 Remote Similarity NPC127824
0.6032 Remote Similarity NPC328311
0.6032 Remote Similarity NPC327112
0.6032 Remote Similarity NPC45097
0.6029 Remote Similarity NPC470436
0.6029 Remote Similarity NPC473772
0.6029 Remote Similarity NPC317583
0.6 Remote Similarity NPC34883
0.6 Remote Similarity NPC473863
0.6 Remote Similarity NPC13143
0.6 Remote Similarity NPC274290
0.6 Remote Similarity NPC21693
0.6 Remote Similarity NPC476490
0.6 Remote Similarity NPC19834
0.6 Remote Similarity NPC55063
0.6 Remote Similarity NPC470320
0.6 Remote Similarity NPC236649
0.6 Remote Similarity NPC294813
0.6 Remote Similarity NPC281590
0.6 Remote Similarity NPC476489
0.6 Remote Similarity NPC34671
0.6 Remote Similarity NPC54766
0.597 Remote Similarity NPC99619

  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 NPC98284 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
0.7037 Intermediate Similarity NPD29 Approved
0.7037 Intermediate Similarity NPD28 Approved
0.6792 Remote Similarity NPD5343 Approved
0.6667 Remote Similarity NPD3195 Phase 2
0.6667 Remote Similarity NPD4266 Approved
0.6667 Remote Similarity NPD3194 Approved
0.6667 Remote Similarity NPD3196 Approved
0.6538 Remote Similarity NPD6097 Approved
0.6538 Remote Similarity NPD6096 Approved
0.6491 Remote Similarity NPD3172 Approved
0.6415 Remote Similarity NPD3174 Discontinued
0.625 Remote Similarity NPD3197 Phase 1
0.619 Remote Similarity NPD6949 Clinical (unspecified phase)
0.6111 Remote Similarity NPD39 Approved
0.6111 Remote Similarity NPD4265 Approved
0.6071 Remote Similarity NPD3173 Approved
0.6032 Remote Similarity NPD4246 Clinical (unspecified phase)
0.5862 Remote Similarity NPD6927 Phase 3
0.5821 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5818 Remote Similarity NPD4222 Approved
0.5741 Remote Similarity NPD5326 Phase 3
0.5714 Remote Similarity NPD6109 Phase 1
0.5672 Remote Similarity NPD2685 Clinical (unspecified phase)
0.5616 Remote Similarity NPD8039 Approved
0.5614 Remote Similarity NPD622 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