Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC2801

*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
NPT21123 SINGLE PROTEIN Amino acid transporter Rattus norvegicus Inhibition >= 25.0 % PMID[448177]
NPT2 Others Unspecified Potency n.a. 105.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 37578 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 NPC2801 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
0.92 High Similarity NPC273330
0.92 High Similarity NPC137958
0.82 Intermediate Similarity NPC327698
0.82 Intermediate Similarity NPC118459
0.7818 Intermediate Similarity NPC189178
0.7818 Intermediate Similarity NPC197087
0.7818 Intermediate Similarity NPC263065
0.7818 Intermediate Similarity NPC190184
0.7797 Intermediate Similarity NPC143722
0.7719 Intermediate Similarity NPC38463
0.7719 Intermediate Similarity NPC325985
0.7705 Intermediate Similarity NPC88898
0.7705 Intermediate Similarity NPC106216
0.7593 Intermediate Similarity NPC174246
0.7593 Intermediate Similarity NPC162620
0.7593 Intermediate Similarity NPC84636
0.7593 Intermediate Similarity NPC43204
0.7593 Intermediate Similarity NPC226027
0.7593 Intermediate Similarity NPC62045
0.7593 Intermediate Similarity NPC245027
0.7544 Intermediate Similarity NPC322573
0.75 Intermediate Similarity NPC329263
0.7407 Intermediate Similarity NPC140872
0.7407 Intermediate Similarity NPC93081
0.74 Intermediate Similarity NPC326992
0.74 Intermediate Similarity NPC168375
0.74 Intermediate Similarity NPC121517
0.7333 Intermediate Similarity NPC321536
0.7302 Intermediate Similarity NPC50047
0.7273 Intermediate Similarity NPC316231
0.7273 Intermediate Similarity NPC324825
0.7273 Intermediate Similarity NPC112890
0.7213 Intermediate Similarity NPC68974
0.7188 Intermediate Similarity NPC325534
0.7115 Intermediate Similarity NPC167986
0.7115 Intermediate Similarity NPC291186
0.7077 Intermediate Similarity NPC222327
0.7077 Intermediate Similarity NPC188231
0.7069 Intermediate Similarity NPC183845
0.7069 Intermediate Similarity NPC279661
0.7 Intermediate Similarity NPC18188
0.6981 Remote Similarity NPC132307
0.6981 Remote Similarity NPC325097
0.6981 Remote Similarity NPC126925
0.6885 Remote Similarity NPC190385
0.6875 Remote Similarity NPC289691
0.6818 Remote Similarity NPC118524
0.68 Remote Similarity NPC206924
0.6792 Remote Similarity NPC276294
0.6769 Remote Similarity NPC174304
0.6769 Remote Similarity NPC325597
0.6731 Remote Similarity NPC53449
0.6731 Remote Similarity NPC66043
0.6721 Remote Similarity NPC278209
0.6719 Remote Similarity NPC327252
0.6667 Remote Similarity NPC270805
0.6667 Remote Similarity NPC323974
0.6667 Remote Similarity NPC93888
0.6613 Remote Similarity NPC189301
0.6613 Remote Similarity NPC176164
0.6607 Remote Similarity NPC136159
0.66 Remote Similarity NPC21290
0.66 Remote Similarity NPC272614
0.66 Remote Similarity NPC116709
0.6552 Remote Similarity NPC315977
0.6545 Remote Similarity NPC208793
0.6545 Remote Similarity NPC285322
0.6508 Remote Similarity NPC321468
0.6508 Remote Similarity NPC316826
0.6508 Remote Similarity NPC317143
0.6508 Remote Similarity NPC327748
0.6508 Remote Similarity NPC254541
0.6491 Remote Similarity NPC327542
0.6471 Remote Similarity NPC319046
0.6452 Remote Similarity NPC317147
0.6452 Remote Similarity NPC318260
0.6441 Remote Similarity NPC155156
0.6441 Remote Similarity NPC200550
0.6441 Remote Similarity NPC29950
0.6441 Remote Similarity NPC19576
0.6429 Remote Similarity NPC309658
0.6429 Remote Similarity NPC136476
0.6429 Remote Similarity NPC49952
0.6406 Remote Similarity NPC329564
0.6406 Remote Similarity NPC327170
0.6379 Remote Similarity NPC152451
0.6379 Remote Similarity NPC193989
0.6379 Remote Similarity NPC170739
0.6377 Remote Similarity NPC126779
0.6364 Remote Similarity NPC198301
0.6349 Remote Similarity NPC302003
0.6349 Remote Similarity NPC11433
0.6349 Remote Similarity NPC245346
0.6316 Remote Similarity NPC101249
0.6316 Remote Similarity NPC181588
0.6271 Remote Similarity NPC125736
0.625 Remote Similarity NPC268927
0.625 Remote Similarity NPC64250
0.625 Remote Similarity NPC320598
0.625 Remote Similarity NPC276928
0.6207 Remote Similarity NPC153370
0.6167 Remote Similarity NPC322946
0.6154 Remote Similarity NPC177191
0.6154 Remote Similarity NPC63621
0.614 Remote Similarity NPC185755
0.614 Remote Similarity NPC297220
0.614 Remote Similarity NPC213876
0.6129 Remote Similarity NPC102815
0.6111 Remote Similarity NPC326212
0.6111 Remote Similarity NPC237525
0.6102 Remote Similarity NPC328378
0.6076 Remote Similarity NPC320936
0.6066 Remote Similarity NPC317815
0.6061 Remote Similarity NPC118429
0.6034 Remote Similarity NPC204364
0.6 Remote Similarity NPC125575
0.6 Remote Similarity NPC219143
0.6 Remote Similarity NPC226265
0.6 Remote Similarity NPC50457
0.6 Remote Similarity NPC327239
0.5968 Remote Similarity NPC321118
0.5968 Remote Similarity NPC60672
0.5968 Remote Similarity NPC316889
0.5968 Remote Similarity NPC322091
0.5965 Remote Similarity NPC191136
0.5962 Remote Similarity NPC9294
0.5902 Remote Similarity NPC155512
0.5882 Remote Similarity NPC226453
0.5882 Remote Similarity NPC103130
0.5873 Remote Similarity NPC327831
0.5862 Remote Similarity NPC198196
0.5857 Remote Similarity NPC135539
0.5857 Remote Similarity NPC196359
0.5857 Remote Similarity NPC78312
0.5857 Remote Similarity NPC221764
0.5833 Remote Similarity NPC17244
0.5833 Remote Similarity NPC286989
0.5806 Remote Similarity NPC329495
0.5797 Remote Similarity NPC278881
0.5775 Remote Similarity NPC107224
0.5741 Remote Similarity NPC325454
0.5738 Remote Similarity NPC114990
0.5732 Remote Similarity NPC90476
0.5732 Remote Similarity NPC69374
0.5714 Remote Similarity NPC326808
0.5714 Remote Similarity NPC254482
0.5714 Remote Similarity NPC327985
0.5714 Remote Similarity NPC317691
0.5714 Remote Similarity NPC110533
0.5696 Remote Similarity NPC219340
0.5694 Remote Similarity NPC322274
0.5694 Remote Similarity NPC133183
0.5676 Remote Similarity NPC315897
0.5676 Remote Similarity NPC185084
0.5667 Remote Similarity NPC227850
0.5645 Remote Similarity NPC202525
0.5634 Remote Similarity NPC314221
0.5634 Remote Similarity NPC60424
0.5614 Remote Similarity NPC107645
0.5606 Remote Similarity NPC112224
0.5606 Remote Similarity NPC327895
0.5606 Remote Similarity NPC93861
0.5606 Remote Similarity NPC43169
0.56 Remote Similarity NPC476248

  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 NPC2801 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
0.92 High Similarity NPD8872 Phase 3
0.92 High Similarity NPD8871 Approved
0.8846 High Similarity NPD8851 Phase 1
0.7818 Intermediate Similarity NPD9205 Approved
0.7818 Intermediate Similarity NPD8785 Approved
0.7818 Intermediate Similarity NPD9204 Approved
0.7759 Intermediate Similarity NPD9433 Approved
0.7593 Intermediate Similarity NPD9016 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD9017 Approved
0.7593 Intermediate Similarity NPD9018 Approved
0.7407 Intermediate Similarity NPD8809 Approved
0.7407 Intermediate Similarity NPD8808 Approved
0.7273 Intermediate Similarity NPD9044 Approved
0.7188 Intermediate Similarity NPD8952 Approved
0.7115 Intermediate Similarity NPD8804 Approved
0.7115 Intermediate Similarity NPD8805 Approved
0.7077 Intermediate Similarity NPD1429 Clinical (unspecified phase)
0.7077 Intermediate Similarity NPD9421 Phase 1
0.7 Intermediate Similarity NPD8623 Phase 1
0.6981 Remote Similarity NPD8798 Approved
0.6885 Remote Similarity NPD9023 Clinical (unspecified phase)
0.6825 Remote Similarity NPD574 Approved
0.6818 Remote Similarity NPD886 Clinical (unspecified phase)
0.6769 Remote Similarity NPD348 Approved
0.6719 Remote Similarity NPD575 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8971 Approved
0.6667 Remote Similarity NPD8624 Approved
0.6667 Remote Similarity NPD9019 Approved
0.66 Remote Similarity NPD8211 Approved
0.66 Remote Similarity NPD8210 Phase 3
0.6545 Remote Similarity NPD8610 Approved
0.6479 Remote Similarity NPD9109 Discontinued
0.6471 Remote Similarity NPD4241 Registered
0.6471 Remote Similarity NPD337 Discontinued
0.6441 Remote Similarity NPD8846 Approved
0.6441 Remote Similarity NPD61 Approved
0.6441 Remote Similarity NPD8847 Approved
0.6429 Remote Similarity NPD2262 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8801 Approved
0.6379 Remote Similarity NPD8947 Approved
0.6379 Remote Similarity NPD8803 Clinical (unspecified phase)
0.6379 Remote Similarity NPD9021 Approved
0.6379 Remote Similarity NPD8802 Approved
0.6379 Remote Similarity NPD8946 Approved
0.6377 Remote Similarity NPD4242 Approved
0.6349 Remote Similarity NPD8865 Approved
0.6338 Remote Similarity NPD6944 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8810 Clinical (unspecified phase)
0.6316 Remote Similarity NPD8866 Approved
0.6316 Remote Similarity NPD8867 Approved
0.6316 Remote Similarity NPD8973 Approved
0.6316 Remote Similarity NPD8850 Approved
0.6316 Remote Similarity NPD8972 Approved
0.629 Remote Similarity NPD8979 Approved
0.629 Remote Similarity NPD8981 Clinical (unspecified phase)
0.629 Remote Similarity NPD8980 Approved
0.629 Remote Similarity NPD9454 Approved
0.6207 Remote Similarity NPD8614 Approved
0.6167 Remote Similarity NPD9441 Phase 2
0.614 Remote Similarity NPD8982 Approved
0.6111 Remote Similarity NPD1147 Phase 2
0.6061 Remote Similarity NPD9014 Approved
0.6 Remote Similarity NPD8216 Approved
0.6 Remote Similarity NPD8609 Approved
0.6 Remote Similarity NPD8217 Clinical (unspecified phase)
0.5932 Remote Similarity NPD8873 Approved
0.5921 Remote Similarity NPD3160 Suspended
0.5882 Remote Similarity NPD1151 Approved
0.5882 Remote Similarity NPD9047 Approved
0.5882 Remote Similarity NPD9046 Phase 3
0.5882 Remote Similarity NPD9045 Approved
0.5882 Remote Similarity NPD9048 Approved
0.5862 Remote Similarity NPD9020 Approved
0.5857 Remote Similarity NPD9231 Phase 3
0.5857 Remote Similarity NPD8868 Approved
0.5857 Remote Similarity NPD9233 Phase 3
0.5857 Remote Similarity NPD9232 Phase 2
0.5833 Remote Similarity NPD9230 Discontinued
0.5823 Remote Similarity NPD1125 Discovery
0.5806 Remote Similarity NPD8849 Clinical (unspecified phase)
0.5775 Remote Similarity NPD9451 Clinical (unspecified phase)
0.575 Remote Similarity NPD7643 Phase 1
0.5738 Remote Similarity NPD9025 Approved
0.5735 Remote Similarity NPD9676 Phase 3
0.5714 Remote Similarity NPD8215 Approved
0.5714 Remote Similarity NPD8214 Approved
0.5714 Remote Similarity NPD630 Approved
0.5714 Remote Similarity NPD9442 Clinical (unspecified phase)
0.5714 Remote Similarity NPD631 Approved
0.5676 Remote Similarity NPD1825 Clinical (unspecified phase)
0.5634 Remote Similarity NPD8842 Clinical (unspecified phase)

  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