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  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC81647

*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
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 10000.0 nM PMID[556097]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 10000.0 nM PMID[556098]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 4.3 mg kg-1 PMID[556096]
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 1.2 cm2 PMID[556096]

☑ 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 NPC81647 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
0.8857 High Similarity NPC315780
0.7183 Intermediate Similarity NPC325534
0.7031 Intermediate Similarity NPC202525
0.6957 Remote Similarity NPC177191
0.6923 Remote Similarity NPC245768
0.6857 Remote Similarity NPC322206
0.6769 Remote Similarity NPC155156
0.6769 Remote Similarity NPC200550
0.662 Remote Similarity NPC118429
0.6618 Remote Similarity NPC38463
0.6613 Remote Similarity NPC329263
0.6508 Remote Similarity NPC297220
0.6494 Remote Similarity NPC328457
0.6471 Remote Similarity NPC10915
0.6462 Remote Similarity NPC328378
0.6452 Remote Similarity NPC198301
0.6438 Remote Similarity NPC226453
0.6438 Remote Similarity NPC103130
0.6377 Remote Similarity NPC325985
0.6351 Remote Similarity NPC278881
0.6338 Remote Similarity NPC276928
0.6338 Remote Similarity NPC64250
0.6338 Remote Similarity NPC268927
0.6324 Remote Similarity NPC316889
0.6324 Remote Similarity NPC321118
0.6267 Remote Similarity NPC327985
0.625 Remote Similarity NPC143722
0.6234 Remote Similarity NPC133183
0.6232 Remote Similarity NPC322573
0.6197 Remote Similarity NPC302003
0.6197 Remote Similarity NPC189301
0.6197 Remote Similarity NPC176164
0.6197 Remote Similarity NPC245346
0.6197 Remote Similarity NPC11433
0.6176 Remote Similarity NPC197087
0.6176 Remote Similarity NPC190184
0.6111 Remote Similarity NPC327748
0.6111 Remote Similarity NPC254541
0.6111 Remote Similarity NPC317143
0.6111 Remote Similarity NPC316826
0.6111 Remote Similarity NPC321468
0.6111 Remote Similarity NPC321536
0.6061 Remote Similarity NPC153370
0.6056 Remote Similarity NPC317147
0.6056 Remote Similarity NPC318260
0.6027 Remote Similarity NPC329564
0.6027 Remote Similarity NPC327170
0.6 Remote Similarity NPC327831
0.5968 Remote Similarity NPC168375
0.5968 Remote Similarity NPC121517
0.5968 Remote Similarity NPC326992
0.5946 Remote Similarity NPC273037
0.5942 Remote Similarity NPC263065
0.5942 Remote Similarity NPC189178
0.589 Remote Similarity NPC320598
0.5846 Remote Similarity NPC118459
0.5846 Remote Similarity NPC327698
0.5833 Remote Similarity NPC278209
0.5824 Remote Similarity NPC320057
0.5811 Remote Similarity NPC321419
0.5789 Remote Similarity NPC289691
0.5789 Remote Similarity NPC315744
0.5781 Remote Similarity NPC291186
0.5781 Remote Similarity NPC167986
0.5758 Remote Similarity NPC195448
0.5735 Remote Similarity NPC17244
0.5714 Remote Similarity NPC325597
0.5714 Remote Similarity NPC329495
0.5714 Remote Similarity NPC174304
0.5696 Remote Similarity NPC107224
0.5692 Remote Similarity NPC40511
0.5692 Remote Similarity NPC126925
0.5692 Remote Similarity NPC325097
0.5692 Remote Similarity NPC132307
0.5652 Remote Similarity NPC319175
0.5652 Remote Similarity NPC137958
0.5652 Remote Similarity NPC273330
0.5647 Remote Similarity NPC191774
0.5645 Remote Similarity NPC18188
0.5634 Remote Similarity NPC322091
0.5634 Remote Similarity NPC60672
0.5625 Remote Similarity NPC322274
0.5616 Remote Similarity NPC283786

  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 NPC81647 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
0.7222 Intermediate Similarity NPD9451 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD8952 Approved
0.6757 Remote Similarity NPD9452 Clinical (unspecified phase)
0.662 Remote Similarity NPD9014 Approved
0.6494 Remote Similarity NPD5382 Phase 2
0.6438 Remote Similarity NPD9047 Approved
0.6438 Remote Similarity NPD9048 Approved
0.6438 Remote Similarity NPD9046 Phase 3
0.6438 Remote Similarity NPD9045 Approved
0.6429 Remote Similarity NPD9433 Approved
0.64 Remote Similarity NPD9232 Phase 2
0.64 Remote Similarity NPD9231 Phase 3
0.64 Remote Similarity NPD9233 Phase 3
0.6377 Remote Similarity NPD8949 Discontinued
0.6329 Remote Similarity NPD366 Approved
0.6197 Remote Similarity NPD8865 Approved
0.6176 Remote Similarity NPD8785 Approved
0.6061 Remote Similarity NPD8614 Approved
0.5974 Remote Similarity NPD1429 Clinical (unspecified phase)
0.5942 Remote Similarity NPD9205 Approved
0.5942 Remote Similarity NPD9204 Approved
0.5862 Remote Similarity NPD4829 Discontinued
0.5844 Remote Similarity NPD9442 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9425 Approved
0.5811 Remote Similarity NPD1155 Discontinued
0.5781 Remote Similarity NPD8805 Approved
0.5781 Remote Similarity NPD8804 Approved
0.5769 Remote Similarity NPD886 Clinical (unspecified phase)
0.5758 Remote Similarity NPD8621 Approved
0.5735 Remote Similarity NPD9230 Discontinued
0.5714 Remote Similarity NPD348 Approved
0.5694 Remote Similarity NPD8864 Clinical (unspecified phase)
0.5692 Remote Similarity NPD8798 Approved
0.5652 Remote Similarity NPD8871 Approved
0.5652 Remote Similarity NPD8872 Phase 3
0.5647 Remote Similarity NPD4278 Clinical (unspecified phase)
0.5645 Remote Similarity NPD8623 Phase 1
0.5612 Remote Similarity NPD4825 Clinical (unspecified phase)
0.561 Remote Similarity NPD1147 Phase 2

  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