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: NPC313565

*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
NPT1727 Individual Protein Acrosin Homo sapiens Inhibition = 38.0 % PMID[544733]

☑ 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 NPC313565 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
1.0 High Similarity NPC228782
1.0 High Similarity NPC259982
0.9 High Similarity NPC320331
0.8864 High Similarity NPC172086
0.8864 High Similarity NPC247546
0.8605 High Similarity NPC270088
0.8333 Intermediate Similarity NPC35661
0.7907 Intermediate Similarity NPC100742
0.7907 Intermediate Similarity NPC24751
0.7907 Intermediate Similarity NPC192402
0.7907 Intermediate Similarity NPC19044
0.7907 Intermediate Similarity NPC121018
0.7907 Intermediate Similarity NPC97444
0.7778 Intermediate Similarity NPC38891
0.7778 Intermediate Similarity NPC242655
0.7755 Intermediate Similarity NPC277878
0.76 Intermediate Similarity NPC19676
0.76 Intermediate Similarity NPC196612
0.76 Intermediate Similarity NPC323401
0.75 Intermediate Similarity NPC3547
0.7451 Intermediate Similarity NPC6883
0.7436 Intermediate Similarity NPC127074
0.7436 Intermediate Similarity NPC182541
0.7436 Intermediate Similarity NPC187058
0.7436 Intermediate Similarity NPC149070
0.7436 Intermediate Similarity NPC197207
0.7143 Intermediate Similarity NPC328954
0.7143 Intermediate Similarity NPC46254
0.7037 Intermediate Similarity NPC293692
0.7037 Intermediate Similarity NPC220922
0.6964 Remote Similarity NPC320296
0.6905 Remote Similarity NPC325034
0.6905 Remote Similarity NPC293908
0.6905 Remote Similarity NPC192065
0.6905 Remote Similarity NPC86412
0.6905 Remote Similarity NPC66052
0.68 Remote Similarity NPC293378
0.6786 Remote Similarity NPC323945
0.6744 Remote Similarity NPC5505
0.6744 Remote Similarity NPC159089
0.6667 Remote Similarity NPC301586
0.6667 Remote Similarity NPC33415
0.6604 Remote Similarity NPC65985
0.6585 Remote Similarity NPC261351
0.6545 Remote Similarity NPC198377
0.6512 Remote Similarity NPC191084
0.6512 Remote Similarity NPC168052
0.6512 Remote Similarity NPC250870
0.65 Remote Similarity NPC270334
0.6458 Remote Similarity NPC319680
0.6441 Remote Similarity NPC317651
0.6441 Remote Similarity NPC258690
0.6429 Remote Similarity NPC61567
0.641 Remote Similarity NPC320326
0.6364 Remote Similarity NPC68743
0.6364 Remote Similarity NPC60830
0.6364 Remote Similarity NPC1037
0.6316 Remote Similarity NPC179624
0.6304 Remote Similarity NPC316217
0.6304 Remote Similarity NPC222792
0.6207 Remote Similarity NPC17935
0.617 Remote Similarity NPC111882
0.617 Remote Similarity NPC266553
0.617 Remote Similarity NPC102981
0.617 Remote Similarity NPC99573
0.617 Remote Similarity NPC227707
0.617 Remote Similarity NPC88278
0.6087 Remote Similarity NPC128713
0.6042 Remote Similarity NPC474361
0.6042 Remote Similarity NPC325307
0.6042 Remote Similarity NPC322956
0.6034 Remote Similarity NPC322855
0.6032 Remote Similarity NPC32148
0.6 Remote Similarity NPC233231
0.5952 Remote Similarity NPC198126
0.5918 Remote Similarity NPC86191
0.5918 Remote Similarity NPC291502
0.5918 Remote Similarity NPC134252
0.5918 Remote Similarity NPC298699
0.5918 Remote Similarity NPC317182
0.5918 Remote Similarity NPC320189
0.5918 Remote Similarity NPC213159
0.5909 Remote Similarity NPC227267
0.5909 Remote Similarity NPC127142
0.5902 Remote Similarity NPC268243
0.5897 Remote Similarity NPC82694
0.587 Remote Similarity NPC317945
0.5862 Remote Similarity NPC93861
0.5862 Remote Similarity NPC112224
0.5862 Remote Similarity NPC43169
0.5862 Remote Similarity NPC327895
0.5814 Remote Similarity NPC307739
0.5814 Remote Similarity NPC76217
0.58 Remote Similarity NPC70756
0.58 Remote Similarity NPC320240
0.58 Remote Similarity NPC76051
0.58 Remote Similarity NPC318951
0.58 Remote Similarity NPC320624
0.58 Remote Similarity NPC29721
0.5778 Remote Similarity NPC325165
0.5763 Remote Similarity NPC320032
0.5745 Remote Similarity NPC328950
0.5686 Remote Similarity NPC107091
0.5686 Remote Similarity NPC207656
0.5682 Remote Similarity NPC94196
0.566 Remote Similarity NPC131770
0.566 Remote Similarity NPC200618
0.5652 Remote Similarity NPC24967
0.5652 Remote Similarity NPC103612
0.5645 Remote Similarity NPC106216
0.5645 Remote Similarity NPC88898
0.5641 Remote Similarity NPC199270
0.5641 Remote Similarity NPC157340
0.56 Remote Similarity NPC310220

  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 NPC313565 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
0.8864 High Similarity NPD9004 Approved
0.8864 High Similarity NPD9005 Phase 3
0.8864 High Similarity NPD9003 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD9002 Approved
0.7917 Intermediate Similarity NPD9001 Clinical (unspecified phase)
0.7907 Intermediate Similarity NPD8605 Approved
0.7907 Intermediate Similarity NPD8600 Approved
0.7907 Intermediate Similarity NPD8599 Approved
0.7907 Intermediate Similarity NPD8601 Approved
0.7907 Intermediate Similarity NPD8603 Approved
0.7907 Intermediate Similarity NPD8602 Approved
0.7907 Intermediate Similarity NPD8598 Approved
0.7907 Intermediate Similarity NPD8604 Approved
0.7755 Intermediate Similarity NPD8960 Approved
0.7755 Intermediate Similarity NPD9010 Approved
0.7755 Intermediate Similarity NPD64 Approved
0.7755 Intermediate Similarity NPD9008 Approved
0.7755 Intermediate Similarity NPD9007 Approved
0.7755 Intermediate Similarity NPD72 Approved
0.7755 Intermediate Similarity NPD9009 Approved
0.7755 Intermediate Similarity NPD65 Approved
0.7755 Intermediate Similarity NPD66 Approved
0.7755 Intermediate Similarity NPD9011 Approved
0.7436 Intermediate Similarity NPD8814 Phase 3
0.717 Intermediate Similarity NPD73 Approved
0.7143 Intermediate Similarity NPD8964 Approved
0.7037 Intermediate Similarity NPD8959 Approved
0.6964 Remote Similarity NPD9120 Clinical (unspecified phase)
0.6905 Remote Similarity NPD9052 Approved
0.6905 Remote Similarity NPD9053 Approved
0.6905 Remote Similarity NPD9051 Approved
0.68 Remote Similarity NPD71 Approved
0.68 Remote Similarity NPD9129 Approved
0.68 Remote Similarity NPD9126 Approved
0.6667 Remote Similarity NPD8549 Clinical (unspecified phase)
0.66 Remote Similarity NPD9121 Approved
0.66 Remote Similarity NPD9122 Approved
0.66 Remote Similarity NPD9125 Approved
0.66 Remote Similarity NPD108 Approved
0.66 Remote Similarity NPD9127 Approved
0.66 Remote Similarity NPD9123 Approved
0.66 Remote Similarity NPD109 Approved
0.66 Remote Similarity NPD9124 Approved
0.66 Remote Similarity NPD9128 Approved
0.66 Remote Similarity NPD9130 Phase 3
0.66 Remote Similarity NPD70 Approved
0.6441 Remote Similarity NPD8961 Approved
0.617 Remote Similarity NPD8995 Clinical (unspecified phase)
0.617 Remote Similarity NPD8996 Phase 3
0.6087 Remote Similarity NPD8977 Phase 3
0.6087 Remote Similarity NPD8976 Approved
0.6032 Remote Similarity NPD896 Approved
0.6032 Remote Similarity NPD897 Approved
0.6032 Remote Similarity NPD898 Approved
0.5952 Remote Similarity NPD8618 Approved
0.5918 Remote Similarity NPD8957 Approved
0.5918 Remote Similarity NPD8958 Phase 2
0.5918 Remote Similarity NPD8788 Approved
0.5897 Remote Similarity NPD8207 Approved
0.5814 Remote Similarity NPD8202 Approved
0.5814 Remote Similarity NPD8205 Approved
0.58 Remote Similarity NPD9006 Approved
0.5714 Remote Similarity NPD8619 Approved
0.5714 Remote Similarity NPD8617 Approved
0.5686 Remote Similarity NPD9218 Clinical (unspecified phase)
0.5686 Remote Similarity NPD9219 Approved
0.5641 Remote Similarity NPD8226 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