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: NPC48930

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 9770 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48966.2 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 NPC48930 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
0.881 High Similarity NPC239754
0.8605 High Similarity NPC110234
0.8605 High Similarity NPC163751
0.8605 High Similarity NPC44363
0.75 Intermediate Similarity NPC234829
0.7368 Intermediate Similarity NPC179831
0.7368 Intermediate Similarity NPC254713
0.7368 Intermediate Similarity NPC261991
0.7368 Intermediate Similarity NPC49151
0.7368 Intermediate Similarity NPC262505
0.7273 Intermediate Similarity NPC67920
0.7273 Intermediate Similarity NPC287397
0.7273 Intermediate Similarity NPC298710
0.7234 Intermediate Similarity NPC324812
0.7234 Intermediate Similarity NPC216130
0.7045 Intermediate Similarity NPC33489
0.7021 Intermediate Similarity NPC195246
0.7021 Intermediate Similarity NPC22098
0.7021 Intermediate Similarity NPC276009
0.7 Intermediate Similarity NPC49615
0.6905 Remote Similarity NPC220061
0.6875 Remote Similarity NPC180534
0.6863 Remote Similarity NPC71761
0.6744 Remote Similarity NPC92863
0.6744 Remote Similarity NPC155880
0.6739 Remote Similarity NPC106819
0.6667 Remote Similarity NPC301919
0.6667 Remote Similarity NPC161366
0.6604 Remote Similarity NPC28779
0.6604 Remote Similarity NPC128061
0.6604 Remote Similarity NPC10316
0.6604 Remote Similarity NPC200845
0.6604 Remote Similarity NPC223677
0.6604 Remote Similarity NPC188789
0.66 Remote Similarity NPC224227
0.6596 Remote Similarity NPC114841
0.6591 Remote Similarity NPC33761
0.6579 Remote Similarity NPC32279
0.6538 Remote Similarity NPC139545
0.6538 Remote Similarity NPC309606
0.6538 Remote Similarity NPC39633
0.6522 Remote Similarity NPC208936
0.6512 Remote Similarity NPC216416
0.6512 Remote Similarity NPC69245
0.6471 Remote Similarity NPC262968
0.6471 Remote Similarity NPC477458
0.6415 Remote Similarity NPC209431
0.6415 Remote Similarity NPC100809
0.64 Remote Similarity NPC145311
0.6346 Remote Similarity NPC22182
0.6346 Remote Similarity NPC281245
0.6346 Remote Similarity NPC18357
0.6327 Remote Similarity NPC100380
0.6296 Remote Similarity NPC228473
0.6279 Remote Similarity NPC213767
0.6275 Remote Similarity NPC474391
0.6226 Remote Similarity NPC139029
0.6226 Remote Similarity NPC294548
0.6226 Remote Similarity NPC36061
0.6226 Remote Similarity NPC1813
0.6216 Remote Similarity NPC38513
0.6167 Remote Similarity NPC268039
0.6154 Remote Similarity NPC198118
0.6154 Remote Similarity NPC38859
0.614 Remote Similarity NPC473652
0.6136 Remote Similarity NPC279300
0.6111 Remote Similarity NPC424
0.6111 Remote Similarity NPC290563
0.6111 Remote Similarity NPC95581
0.6111 Remote Similarity NPC25417
0.6111 Remote Similarity NPC261831
0.6111 Remote Similarity NPC87564
0.6111 Remote Similarity NPC32467
0.6111 Remote Similarity NPC88966
0.6111 Remote Similarity NPC281972
0.6111 Remote Similarity NPC6095
0.6111 Remote Similarity NPC250539
0.6111 Remote Similarity NPC154245
0.6111 Remote Similarity NPC85813
0.6087 Remote Similarity NPC323278
0.6087 Remote Similarity NPC18205
0.6087 Remote Similarity NPC12319
0.6087 Remote Similarity NPC101147
0.6078 Remote Similarity NPC163345
0.6078 Remote Similarity NPC250919
0.6053 Remote Similarity NPC59581
0.6053 Remote Similarity NPC266144
0.6053 Remote Similarity NPC31891
0.6053 Remote Similarity NPC266539
0.6053 Remote Similarity NPC287191
0.6047 Remote Similarity NPC218357
0.6038 Remote Similarity NPC310746
0.6038 Remote Similarity NPC473705
0.6038 Remote Similarity NPC92114
0.6034 Remote Similarity NPC143857
0.6034 Remote Similarity NPC243532
0.6034 Remote Similarity NPC229252
0.6034 Remote Similarity NPC45097
0.6 Remote Similarity NPC79887
0.6 Remote Similarity NPC200258
0.6 Remote Similarity NPC4962
0.6 Remote Similarity NPC222997
0.6 Remote Similarity NPC196434
0.6 Remote Similarity NPC42403
0.6 Remote Similarity NPC153439
0.6 Remote Similarity NPC29561
0.6 Remote Similarity NPC54766
0.6 Remote Similarity NPC221192
0.5962 Remote Similarity NPC473487
0.5962 Remote Similarity NPC59051
0.5932 Remote Similarity NPC201939
0.5926 Remote Similarity NPC321062
0.5926 Remote Similarity NPC70387
0.5918 Remote Similarity NPC25771
0.5909 Remote Similarity NPC75204
0.5893 Remote Similarity NPC477201
0.5893 Remote Similarity NPC187777
0.5893 Remote Similarity NPC18951
0.5893 Remote Similarity NPC179764
0.5882 Remote Similarity NPC207292
0.587 Remote Similarity NPC217923
0.5854 Remote Similarity NPC168982
0.5849 Remote Similarity NPC236623
0.5849 Remote Similarity NPC27438
0.5849 Remote Similarity NPC470410
0.5849 Remote Similarity NPC470412
0.5849 Remote Similarity NPC30433
0.5833 Remote Similarity NPC473674
0.5833 Remote Similarity NPC54925
0.5833 Remote Similarity NPC149668
0.5818 Remote Similarity NPC202850
0.5818 Remote Similarity NPC137538
0.5818 Remote Similarity NPC63396
0.58 Remote Similarity NPC172042
0.5789 Remote Similarity NPC88325
0.5789 Remote Similarity NPC225929
0.5778 Remote Similarity NPC185839
0.5769 Remote Similarity NPC149821
0.5769 Remote Similarity NPC207815
0.5769 Remote Similarity NPC5413
0.5769 Remote Similarity NPC473551
0.575 Remote Similarity NPC179103
0.575 Remote Similarity NPC295442
0.575 Remote Similarity NPC76765
0.5745 Remote Similarity NPC113082
0.5738 Remote Similarity NPC328089
0.5738 Remote Similarity NPC68343
0.5738 Remote Similarity NPC470320
0.5714 Remote Similarity NPC474672
0.5714 Remote Similarity NPC225318
0.5714 Remote Similarity NPC52264
0.5714 Remote Similarity NPC301972
0.5714 Remote Similarity NPC292463
0.5714 Remote Similarity NPC274290
0.5714 Remote Similarity NPC76608
0.5714 Remote Similarity NPC290350
0.5714 Remote Similarity NPC4370
0.5714 Remote Similarity NPC193770
0.5714 Remote Similarity NPC275472
0.5714 Remote Similarity NPC473863
0.5714 Remote Similarity NPC16578
0.5714 Remote Similarity NPC252978
0.5714 Remote Similarity NPC268596
0.5714 Remote Similarity NPC149101
0.569 Remote Similarity NPC34416
0.5686 Remote Similarity NPC474204
0.5682 Remote Similarity NPC72258
0.5667 Remote Similarity NPC168407
0.566 Remote Similarity NPC301482
0.566 Remote Similarity NPC32351
0.5652 Remote Similarity NPC180840
0.5645 Remote Similarity NPC245947
0.5645 Remote Similarity NPC136164
0.5645 Remote Similarity NPC326268
0.5645 Remote Similarity NPC255863
0.5645 Remote Similarity NPC318420
0.5645 Remote Similarity NPC296436
0.5645 Remote Similarity NPC133904
0.5645 Remote Similarity NPC176215
0.5636 Remote Similarity NPC61177
0.5636 Remote Similarity NPC284224
0.5636 Remote Similarity NPC474141
0.5625 Remote Similarity NPC155198
0.561 Remote Similarity NPC158107
0.56 Remote Similarity NPC108195
0.56 Remote Similarity NPC145755
0.56 Remote Similarity NPC267514

  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 NPC48930 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
0.6875 Remote Similarity NPD622 Approved
0.6471 Remote Similarity NPD29 Approved
0.6471 Remote Similarity NPD28 Approved
0.6226 Remote Similarity NPD3172 Approved
0.6122 Remote Similarity NPD3174 Discontinued
0.6111 Remote Similarity NPD3195 Phase 2
0.6111 Remote Similarity NPD3194 Approved
0.6111 Remote Similarity NPD3196 Approved
0.6111 Remote Similarity NPD4266 Approved
0.5882 Remote Similarity NPD5343 Approved
0.5769 Remote Similarity NPD3173 Approved
0.5738 Remote Similarity NPD3197 Phase 1
0.56 Remote Similarity NPD6096 Approved
0.56 Remote Similarity NPD6097 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