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: NPC314510

*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
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 0.09 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 73.2 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH = 49.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RL = 51.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 0.13 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 60.0 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH = 19.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RL = 82.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 0.04 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 60.1 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH = 61.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RL = 41.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 0.06 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Ki = 78.0 nM PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH = 32.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RL = 72.0 % PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH/RL = 0.96 n.a. PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH/RL = 0.23 n.a. PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH/RL = 1.48 n.a. PMID[474376]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens RH/RL = 0.44 n.a. PMID[474376]
NPT404 Cell Line CCRF-CEM Homo sapiens IC50 = 2600.0 nM PMID[474381]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Stimulation = 27.0 % PMID[474382]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Binding = 109.0 % PMID[474384]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 0.09 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 73.2 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RH = 49.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RL = 51.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ratio = 0.96 n.a. PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 0.13 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 60.0 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RH = 19.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RL = 82.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ratio = 0.23 n.a. PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 0.04 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 60.1 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RH = 61.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RL = 41.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ratio = 1.48 n.a. PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 0.06 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ki = 78.0 nM PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RH = 32.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus RL = 72.0 % PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Ratio = 0.44 n.a. PMID[474388]
NPT3471 Individual Protein Dopamine D2 receptor Bos taurus Activity = 24.5 % PMID[474389]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Activity = 115.0 % PMID[474391]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Activity = 104.0 % PMID[474391]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Activity = 98.0 % PMID[474391]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Activity = 115.0 % PMID[474392]
NPT243 Individual Protein Dopamine D2 receptor Homo sapiens Activity = 146.0 % PMID[474397]
NPT4659 Protein Family Dopamine receptor Bos taurus Binding = 26.0 % PMID[474377]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 18.0 % PMID[474378]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 25.0 % PMID[474378]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 33.0 % PMID[474378]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 16.0 % PMID[474379]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 28.0 % PMID[474379]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 46.2 % PMID[474379]
NPT29 Organism Rattus norvegicus Rattus norvegicus Increase = 30.0 % PMID[474380]
NPT2 Others Unspecified Enhancement = 16.0 % PMID[474383]
NPT2 Others Unspecified Enhancement = 28.0 % PMID[474383]
NPT2 Others Unspecified Enhancement = 46.2 % PMID[474383]
NPT4659 Protein Family Dopamine receptor Bos taurus Enhancement = 25.0 % PMID[474385]
NPT29 Organism Rattus norvegicus Rattus norvegicus Reversal = 43.0 % PMID[474386]
NPT29 Organism Rattus norvegicus Rattus norvegicus Reversal = 14.0 % PMID[474386]
NPT32 Organism Mus musculus Mus musculus Reversal = 42.0 % PMID[474386]
NPT32 Organism Mus musculus Mus musculus Reversal = 33.0 % PMID[474386]
NPT4659 Protein Family Dopamine receptor Bos taurus Increase = 27.0 % PMID[474387]
NPT27 Others Unspecified IC50 > 200000.0 nM PMID[474390]
NPT32 Organism Mus musculus Mus musculus Activity = 3.6 mg kg-1 PMID[474395]

☑ 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 NPC314510 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
0.7164 Intermediate Similarity NPC41429
0.7119 Intermediate Similarity NPC80350
0.6949 Remote Similarity NPC87359
0.6949 Remote Similarity NPC180402
0.6923 Remote Similarity NPC216415
0.6923 Remote Similarity NPC327748
0.6923 Remote Similarity NPC476537
0.6923 Remote Similarity NPC321468
0.6849 Remote Similarity NPC256312
0.6849 Remote Similarity NPC161774
0.6849 Remote Similarity NPC266888
0.6818 Remote Similarity NPC329564
0.6818 Remote Similarity NPC327170
0.6806 Remote Similarity NPC76297
0.6806 Remote Similarity NPC214532
0.6806 Remote Similarity NPC196007
0.6765 Remote Similarity NPC313420
0.6667 Remote Similarity NPC272396
0.6667 Remote Similarity NPC316826
0.6667 Remote Similarity NPC317143
0.6622 Remote Similarity NPC209156
0.6615 Remote Similarity NPC317147
0.6533 Remote Similarity NPC327272
0.6508 Remote Similarity NPC137327
0.6494 Remote Similarity NPC191774
0.6491 Remote Similarity NPC319114
0.641 Remote Similarity NPC312315
0.641 Remote Similarity NPC31756
0.6406 Remote Similarity NPC316889
0.6406 Remote Similarity NPC321118
0.6364 Remote Similarity NPC65832
0.6364 Remote Similarity NPC10262
0.6364 Remote Similarity NPC311668
0.6364 Remote Similarity NPC318260
0.6338 Remote Similarity NPC128005
0.6338 Remote Similarity NPC84182
0.6329 Remote Similarity NPC476156
0.6329 Remote Similarity NPC476137
0.6329 Remote Similarity NPC476243
0.6329 Remote Similarity NPC476117
0.6316 Remote Similarity NPC321202
0.6301 Remote Similarity NPC15864
0.6301 Remote Similarity NPC472579
0.6286 Remote Similarity NPC315744
0.6282 Remote Similarity NPC37681
0.6269 Remote Similarity NPC11433
0.6269 Remote Similarity NPC472578
0.6269 Remote Similarity NPC245346
0.6269 Remote Similarity NPC302003
0.625 Remote Similarity NPC476302
0.625 Remote Similarity NPC470783
0.6232 Remote Similarity NPC57846
0.6232 Remote Similarity NPC474014
0.6232 Remote Similarity NPC30126
0.6176 Remote Similarity NPC320598
0.6176 Remote Similarity NPC254541
0.6164 Remote Similarity NPC250953
0.6143 Remote Similarity NPC243964
0.6133 Remote Similarity NPC328457
0.6071 Remote Similarity NPC477539
0.6056 Remote Similarity NPC57420
0.6053 Remote Similarity NPC315897
0.6029 Remote Similarity NPC189301
0.6029 Remote Similarity NPC176164
0.6 Remote Similarity NPC473710
0.6 Remote Similarity NPC475694
0.6 Remote Similarity NPC8087
0.6 Remote Similarity NPC62507
0.5976 Remote Similarity NPC84128
0.5976 Remote Similarity NPC53858
0.5972 Remote Similarity NPC474928
0.5942 Remote Similarity NPC321536
0.5873 Remote Similarity NPC193872
0.5867 Remote Similarity NPC322274
0.5862 Remote Similarity NPC275715
0.5846 Remote Similarity NPC322946
0.5833 Remote Similarity NPC472351
0.5795 Remote Similarity NPC475801
0.5795 Remote Similarity NPC474593
0.5781 Remote Similarity NPC328378
0.5778 Remote Similarity NPC301010
0.5769 Remote Similarity NPC126186
0.5769 Remote Similarity NPC320221
0.5753 Remote Similarity NPC262615
0.5735 Remote Similarity NPC38463
0.573 Remote Similarity NPC477538
0.573 Remote Similarity NPC474576
0.5714 Remote Similarity NPC470781
0.5714 Remote Similarity NPC280066
0.5676 Remote Similarity NPC101746
0.5676 Remote Similarity NPC77191
0.5676 Remote Similarity NPC116377
0.5676 Remote Similarity NPC69798
0.5676 Remote Similarity NPC470108
0.5676 Remote Similarity NPC473952
0.567 Remote Similarity NPC128303
0.5667 Remote Similarity NPC173763
0.5667 Remote Similarity NPC471098
0.5667 Remote Similarity NPC62263
0.5663 Remote Similarity NPC23984
0.5658 Remote Similarity NPC133183
0.5652 Remote Similarity NPC278209
0.5652 Remote Similarity NPC117829
0.5641 Remote Similarity NPC474468
0.5641 Remote Similarity NPC55274
0.5634 Remote Similarity NPC143722
0.5625 Remote Similarity NPC477002
0.5612 Remote Similarity NPC241394
0.5606 Remote Similarity NPC471131
0.56 Remote Similarity NPC78312
0.56 Remote Similarity NPC221764
0.56 Remote Similarity NPC135539
0.56 Remote Similarity NPC196359
0.56 Remote Similarity NPC470109

  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 NPC314510 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
0.7077 Intermediate Similarity NPD1155 Discontinued
0.7 Intermediate Similarity NPD620 Approved
0.6795 Remote Similarity NPD2683 Discontinued
0.6786 Remote Similarity NPD9227 Discontinued
0.678 Remote Similarity NPD379 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7759 Phase 2
0.6667 Remote Similarity NPD362 Phase 1
0.6667 Remote Similarity NPD7760 Phase 2
0.6494 Remote Similarity NPD4278 Clinical (unspecified phase)
0.6375 Remote Similarity NPD1125 Discovery
0.6364 Remote Similarity NPD9425 Approved
0.6351 Remote Similarity NPD5386 Phase 2
0.6269 Remote Similarity NPD8865 Approved
0.625 Remote Similarity NPD7763 Phase 2
0.625 Remote Similarity NPD7762 Phase 2
0.623 Remote Similarity NPD399 Approved
0.623 Remote Similarity NPD400 Approved
0.623 Remote Similarity NPD398 Approved
0.622 Remote Similarity NPD3733 Clinical (unspecified phase)
0.618 Remote Similarity NPD7841 Clinical (unspecified phase)
0.6098 Remote Similarity NPD4829 Discontinued
0.6066 Remote Similarity NPD1154 Phase 3
0.6061 Remote Similarity NPD1830 Clinical (unspecified phase)
0.6053 Remote Similarity NPD1825 Clinical (unspecified phase)
0.6 Remote Similarity NPD617 Approved
0.6 Remote Similarity NPD4815 Discontinued
0.5974 Remote Similarity NPD366 Approved
0.5946 Remote Similarity NPD9451 Clinical (unspecified phase)
0.593 Remote Similarity NPD3177 Phase 3
0.593 Remote Similarity NPD867 Phase 3
0.593 Remote Similarity NPD868 Phase 3
0.5909 Remote Similarity NPD5792 Clinical (unspecified phase)
0.5882 Remote Similarity NPD3723 Clinical (unspecified phase)
0.587 Remote Similarity NPD8038 Phase 2
0.5846 Remote Similarity NPD9441 Phase 2
0.5844 Remote Similarity NPD266 Phase 3
0.5844 Remote Similarity NPD265 Phase 3
0.5844 Remote Similarity NPD1147 Phase 2
0.5843 Remote Similarity NPD6699 Clinical (unspecified phase)
0.5797 Remote Similarity NPD9433 Approved
0.5789 Remote Similarity NPD2702 Phase 1
0.5789 Remote Similarity NPD2704 Phase 3
0.5775 Remote Similarity NPD9022 Phase 2
0.5775 Remote Similarity NPD9024 Phase 2
0.5753 Remote Similarity NPD6438 Approved
0.5753 Remote Similarity NPD6437 Approved
0.5735 Remote Similarity NPD1456 Approved
0.573 Remote Similarity NPD4261 Phase 1
0.5632 Remote Similarity NPD3176 Clinical (unspecified phase)
0.56 Remote Similarity NPD1429 Clinical (unspecified phase)
0.56 Remote Similarity NPD8868 Approved
0.56 Remote Similarity NPD9233 Phase 3
0.56 Remote Similarity NPD9231 Phase 3
0.56 Remote Similarity NPD9232 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