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: NPC80891

*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
NPT745 Individual Protein G-protein coupled bile acid receptor 1 Homo sapiens EC50 = 4390.0 nM PMID[471449]
NPT745 Individual Protein G-protein coupled bile acid receptor 1 Homo sapiens Efficacy = 114.0 % PMID[471449]
NPT2940 Organism Clostridium difficile Clostridium difficile MEC = 500.0 uM PMID[471450]
NPT2940 Organism Clostridium difficile Clostridium difficile Ki = 118500.0 nM PMID[471450]
NPT2940 Organism Clostridium difficile Clostridium difficile Activity = 73.0 % PMID[471450]
NPT2940 Organism Clostridium difficile Clostridium difficile Ki = 44000.0 nM PMID[471450]
NPT745 Individual Protein G-protein coupled bile acid receptor 1 Homo sapiens Efficacy = 80.0 % PMID[471451]
NPT745 Individual Protein G-protein coupled bile acid receptor 1 Homo sapiens EC50 = 4850.0 nM PMID[471451]

☑ 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 NPC80891 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 NPC201276
0.9863 High Similarity NPC171426
0.9863 High Similarity NPC80089
0.9863 High Similarity NPC324700
0.9863 High Similarity NPC34046
0.9863 High Similarity NPC224802
0.9589 High Similarity NPC4209
0.9459 High Similarity NPC317913
0.9459 High Similarity NPC207010
0.9452 High Similarity NPC212733
0.9359 High Similarity NPC473336
0.9359 High Similarity NPC471044
0.9351 High Similarity NPC121121
0.9315 High Similarity NPC280026
0.9315 High Similarity NPC167702
0.9211 High Similarity NPC320144
0.92 High Similarity NPC143133
0.92 High Similarity NPC298168
0.9103 High Similarity NPC61107
0.9103 High Similarity NPC289486
0.9091 High Similarity NPC477851
0.9091 High Similarity NPC261616
0.9079 High Similarity NPC185465
0.8974 High Similarity NPC58631
0.8974 High Similarity NPC12933
0.8919 High Similarity NPC232112
0.8904 High Similarity NPC477929
0.8889 High Similarity NPC302111
0.8889 High Similarity NPC472272
0.8861 High Similarity NPC30583
0.8831 High Similarity NPC329117
0.8784 High Similarity NPC58057
0.8784 High Similarity NPC151018
0.8784 High Similarity NPC320549
0.8784 High Similarity NPC156277
0.8784 High Similarity NPC469940
0.8767 High Similarity NPC469941
0.8767 High Similarity NPC476734
0.8767 High Similarity NPC319671
0.8767 High Similarity NPC252032
0.8734 High Similarity NPC469745
0.8718 High Similarity NPC220379
0.8701 High Similarity NPC212453
0.869 High Similarity NPC77756
0.8684 High Similarity NPC174964
0.8684 High Similarity NPC97534
0.8684 High Similarity NPC195155
0.8684 High Similarity NPC273366
0.8684 High Similarity NPC159789
0.8642 High Similarity NPC473299
0.8642 High Similarity NPC319909
0.8625 High Similarity NPC268040
0.8608 High Similarity NPC470609
0.859 High Similarity NPC199965
0.859 High Similarity NPC471045
0.859 High Similarity NPC476732
0.8588 High Similarity NPC52756
0.8571 High Similarity NPC477933
0.8571 High Similarity NPC472486
0.8571 High Similarity NPC475742
0.8571 High Similarity NPC477932
0.8571 High Similarity NPC24705
0.8571 High Similarity NPC56962
0.8571 High Similarity NPC472487
0.8571 High Similarity NPC5767
0.8554 High Similarity NPC33768
0.8554 High Similarity NPC252714
0.8553 High Similarity NPC254340
0.8553 High Similarity NPC477930
0.8533 High Similarity NPC89310
0.8514 High Similarity NPC196197
0.8514 High Similarity NPC6120
0.8514 High Similarity NPC131892
0.8514 High Similarity NPC213178
0.8514 High Similarity NPC327728
0.85 High Similarity NPC73515
0.85 High Similarity NPC476071
0.8488 Intermediate Similarity NPC476189
0.8481 Intermediate Similarity NPC476176
0.8462 Intermediate Similarity NPC477919
0.8462 Intermediate Similarity NPC475031
0.8462 Intermediate Similarity NPC477918
0.8462 Intermediate Similarity NPC23884
0.8462 Intermediate Similarity NPC221420
0.8462 Intermediate Similarity NPC180199
0.8442 Intermediate Similarity NPC125767
0.8442 Intermediate Similarity NPC472311
0.8442 Intermediate Similarity NPC477934
0.8442 Intermediate Similarity NPC21220
0.8434 Intermediate Similarity NPC12774
0.8434 Intermediate Similarity NPC80700
0.8434 Intermediate Similarity NPC2783
0.8415 Intermediate Similarity NPC219535
0.8415 Intermediate Similarity NPC50438
0.8415 Intermediate Similarity NPC237938
0.84 Intermediate Similarity NPC477850
0.8395 Intermediate Similarity NPC154043
0.8395 Intermediate Similarity NPC100366
0.8395 Intermediate Similarity NPC60018
0.8395 Intermediate Similarity NPC311642
0.8395 Intermediate Similarity NPC242771
0.8395 Intermediate Similarity NPC164289
0.8395 Intermediate Similarity NPC202688
0.8356 Intermediate Similarity NPC268736
0.8356 Intermediate Similarity NPC477931
0.8356 Intermediate Similarity NPC42060
0.8354 Intermediate Similarity NPC243594
0.8354 Intermediate Similarity NPC472608
0.8354 Intermediate Similarity NPC31031
0.8333 Intermediate Similarity NPC264005
0.8333 Intermediate Similarity NPC239938
0.8333 Intermediate Similarity NPC202937
0.8333 Intermediate Similarity NPC269360
0.8333 Intermediate Similarity NPC471046
0.8313 Intermediate Similarity NPC294438
0.8313 Intermediate Similarity NPC473350
0.8313 Intermediate Similarity NPC264317
0.8295 Intermediate Similarity NPC62407
0.8295 Intermediate Similarity NPC279974
0.8295 Intermediate Similarity NPC287354
0.8293 Intermediate Similarity NPC111582
0.8293 Intermediate Similarity NPC477285
0.8293 Intermediate Similarity NPC471037
0.8289 Intermediate Similarity NPC1340
0.8289 Intermediate Similarity NPC470071
0.8289 Intermediate Similarity NPC187471
0.8289 Intermediate Similarity NPC252182
0.8276 Intermediate Similarity NPC291373
0.8276 Intermediate Similarity NPC224060
0.8276 Intermediate Similarity NPC244356
0.8272 Intermediate Similarity NPC190940
0.8272 Intermediate Similarity NPC48756
0.8272 Intermediate Similarity NPC280781
0.8267 Intermediate Similarity NPC66407
0.8267 Intermediate Similarity NPC64466
0.8243 Intermediate Similarity NPC41542
0.8235 Intermediate Similarity NPC4309
0.8235 Intermediate Similarity NPC16377
0.8235 Intermediate Similarity NPC474719
0.8228 Intermediate Similarity NPC471151
0.8228 Intermediate Similarity NPC474404
0.8214 Intermediate Similarity NPC83242
0.8214 Intermediate Similarity NPC476727
0.8214 Intermediate Similarity NPC476726
0.8205 Intermediate Similarity NPC186851
0.8202 Intermediate Similarity NPC116683
0.8193 Intermediate Similarity NPC477434
0.8182 Intermediate Similarity NPC277399
0.8182 Intermediate Similarity NPC47853
0.8182 Intermediate Similarity NPC310766
0.8171 Intermediate Similarity NPC286719
0.8171 Intermediate Similarity NPC477286
0.8171 Intermediate Similarity NPC13494
0.8171 Intermediate Similarity NPC477935
0.8171 Intermediate Similarity NPC102156
0.8171 Intermediate Similarity NPC148740
0.8158 Intermediate Similarity NPC232925
0.8158 Intermediate Similarity NPC192192
0.8158 Intermediate Similarity NPC108131
0.8158 Intermediate Similarity NPC63588
0.8158 Intermediate Similarity NPC251201
0.8148 Intermediate Similarity NPC472853
0.814 Intermediate Similarity NPC220498
0.814 Intermediate Similarity NPC61688
0.814 Intermediate Similarity NPC200580
0.814 Intermediate Similarity NPC471459
0.814 Intermediate Similarity NPC57954
0.814 Intermediate Similarity NPC213832
0.814 Intermediate Similarity NPC67653
0.8125 Intermediate Similarity NPC26029
0.8118 Intermediate Similarity NPC263802
0.8111 Intermediate Similarity NPC472273
0.8111 Intermediate Similarity NPC253586
0.8101 Intermediate Similarity NPC474020
0.8095 Intermediate Similarity NPC62572
0.8095 Intermediate Similarity NPC266651
0.8095 Intermediate Similarity NPC477445
0.8095 Intermediate Similarity NPC131350
0.809 Intermediate Similarity NPC288906
0.809 Intermediate Similarity NPC263135
0.809 Intermediate Similarity NPC98639
0.8077 Intermediate Similarity NPC55508
0.8077 Intermediate Similarity NPC133922
0.8072 Intermediate Similarity NPC292458
0.8072 Intermediate Similarity NPC259173
0.8072 Intermediate Similarity NPC327451
0.8072 Intermediate Similarity NPC268578
0.8072 Intermediate Similarity NPC217559
0.8068 Intermediate Similarity NPC472231
0.8068 Intermediate Similarity NPC473690
0.8068 Intermediate Similarity NPC287118
0.8068 Intermediate Similarity NPC475061
0.8068 Intermediate Similarity NPC471902
0.8068 Intermediate Similarity NPC472232
0.8052 Intermediate Similarity NPC127094
0.8049 Intermediate Similarity NPC475743
0.8049 Intermediate Similarity NPC474870
0.8049 Intermediate Similarity NPC271572
0.8046 Intermediate Similarity NPC50443
0.8046 Intermediate Similarity NPC470114

  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 NPC80891 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
0.9863 High Similarity NPD6697 Approved
0.9863 High Similarity NPD6114 Approved
0.9863 High Similarity NPD6115 Approved
0.9863 High Similarity NPD6118 Approved
0.9589 High Similarity NPD6117 Approved
0.9459 High Similarity NPD6116 Phase 1
0.9315 High Similarity NPD6113 Clinical (unspecified phase)
0.8784 High Similarity NPD4808 Clinical (unspecified phase)
0.8784 High Similarity NPD4809 Clinical (unspecified phase)
0.8684 High Similarity NPD3703 Phase 2
0.8514 High Similarity NPD3699 Clinical (unspecified phase)
0.8514 High Similarity NPD3700 Clinical (unspecified phase)
0.8313 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.8289 Intermediate Similarity NPD6081 Approved
0.8158 Intermediate Similarity NPD4245 Approved
0.8158 Intermediate Similarity NPD4789 Approved
0.8158 Intermediate Similarity NPD4244 Approved
0.8133 Intermediate Similarity NPD5360 Phase 3
0.8133 Intermediate Similarity NPD5361 Clinical (unspecified phase)
0.8108 Intermediate Similarity NPD4224 Phase 2
0.8052 Intermediate Similarity NPD5777 Approved
0.8026 Intermediate Similarity NPD3698 Phase 2
0.7975 Intermediate Similarity NPD3702 Approved
0.7973 Intermediate Similarity NPD3171 Clinical (unspecified phase)
0.7955 Intermediate Similarity NPD8034 Phase 2
0.7955 Intermediate Similarity NPD8035 Phase 2
0.7792 Intermediate Similarity NPD4267 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD8418 Phase 2
0.7683 Intermediate Similarity NPD3671 Phase 1
0.7595 Intermediate Similarity NPD4758 Discontinued
0.747 Intermediate Similarity NPD5364 Discontinued
0.7447 Intermediate Similarity NPD7638 Approved
0.7368 Intermediate Similarity NPD7640 Approved
0.7368 Intermediate Similarity NPD7639 Approved
0.7294 Intermediate Similarity NPD6928 Phase 2
0.7283 Intermediate Similarity NPD6399 Phase 3
0.725 Intermediate Similarity NPD4787 Phase 1
0.7216 Intermediate Similarity NPD7632 Discontinued
0.7174 Intermediate Similarity NPD7515 Phase 2
0.7159 Intermediate Similarity NPD4786 Approved
0.7143 Intermediate Similarity NPD5328 Approved
0.7071 Intermediate Similarity NPD8170 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD3198 Approved
0.7045 Intermediate Similarity NPD4788 Approved
0.7021 Intermediate Similarity NPD7748 Approved
0.7 Intermediate Similarity NPD3618 Phase 1
0.7 Intermediate Similarity NPD6675 Approved
0.7 Intermediate Similarity NPD6402 Approved
0.7 Intermediate Similarity NPD5739 Approved
0.7 Intermediate Similarity NPD7128 Approved
0.6989 Remote Similarity NPD6079 Approved
0.6932 Remote Similarity NPD3667 Approved
0.6897 Remote Similarity NPD7525 Registered
0.6863 Remote Similarity NPD6881 Approved
0.6863 Remote Similarity NPD6899 Approved
0.6863 Remote Similarity NPD7320 Approved
0.6849 Remote Similarity NPD3729 Clinical (unspecified phase)
0.6804 Remote Similarity NPD6084 Phase 2
0.6804 Remote Similarity NPD6083 Phase 2
0.6804 Remote Similarity NPD7902 Approved
0.6796 Remote Similarity NPD6373 Approved
0.6796 Remote Similarity NPD6372 Approved
0.6765 Remote Similarity NPD5697 Approved
0.6765 Remote Similarity NPD5701 Approved
0.6737 Remote Similarity NPD4202 Approved
0.6731 Remote Similarity NPD7102 Approved
0.6731 Remote Similarity NPD6883 Approved
0.6731 Remote Similarity NPD7290 Approved
0.6729 Remote Similarity NPD6940 Discontinued
0.6701 Remote Similarity NPD4697 Phase 3
0.6701 Remote Similarity NPD5222 Approved
0.6701 Remote Similarity NPD5221 Approved
0.6701 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6699 Remote Similarity NPD6011 Approved
0.6698 Remote Similarity NPD8133 Approved
0.6698 Remote Similarity NPD4632 Approved
0.6698 Remote Similarity NPD8298 Phase 2
0.6667 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8130 Phase 1
0.6667 Remote Similarity NPD6649 Approved
0.6667 Remote Similarity NPD4238 Approved
0.6667 Remote Similarity NPD6650 Approved
0.6667 Remote Similarity NPD6847 Approved
0.6667 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4802 Phase 2
0.6667 Remote Similarity NPD5737 Approved
0.6667 Remote Similarity NPD6672 Approved
0.6667 Remote Similarity NPD6869 Approved
0.6667 Remote Similarity NPD6617 Approved
0.6635 Remote Similarity NPD6013 Approved
0.6635 Remote Similarity NPD6012 Approved
0.6635 Remote Similarity NPD6014 Approved
0.6633 Remote Similarity NPD5173 Approved
0.6633 Remote Similarity NPD4755 Approved
0.663 Remote Similarity NPD6684 Approved
0.663 Remote Similarity NPD7334 Approved
0.663 Remote Similarity NPD7146 Approved
0.663 Remote Similarity NPD6409 Approved
0.663 Remote Similarity NPD5330 Approved
0.663 Remote Similarity NPD7521 Approved
0.6604 Remote Similarity NPD6882 Approved
0.6604 Remote Similarity NPD8297 Approved
0.66 Remote Similarity NPD1700 Approved
0.6593 Remote Similarity NPD3666 Approved
0.6593 Remote Similarity NPD3133 Approved
0.6593 Remote Similarity NPD3665 Phase 1
0.6562 Remote Similarity NPD8171 Discontinued
0.6538 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6526 Remote Similarity NPD6700 Approved
0.6526 Remote Similarity NPD6701 Clinical (unspecified phase)
0.6514 Remote Similarity NPD6009 Approved
0.6505 Remote Similarity NPD6008 Approved
0.6505 Remote Similarity NPD6920 Discontinued
0.65 Remote Similarity NPD5286 Approved
0.65 Remote Similarity NPD5285 Approved
0.65 Remote Similarity NPD4700 Approved
0.65 Remote Similarity NPD4696 Approved
0.65 Remote Similarity NPD7909 Approved
0.6495 Remote Similarity NPD7900 Approved
0.6495 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6489 Remote Similarity NPD6903 Approved
0.6476 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6476 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6702 Approved
0.6458 Remote Similarity NPD6703 Approved
0.6436 Remote Similarity NPD5223 Approved
0.6429 Remote Similarity NPD5695 Phase 3
0.6429 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6422 Remote Similarity NPD6868 Approved
0.6421 Remote Similarity NPD4753 Phase 2
0.6413 Remote Similarity NPD3668 Phase 3
0.64 Remote Similarity NPD5696 Approved
0.6373 Remote Similarity NPD4633 Approved
0.6373 Remote Similarity NPD5225 Approved
0.6373 Remote Similarity NPD5224 Approved
0.6373 Remote Similarity NPD5211 Phase 2
0.6373 Remote Similarity NPD5226 Approved
0.6364 Remote Similarity NPD7115 Discovery
0.6348 Remote Similarity NPD7507 Approved
0.6339 Remote Similarity NPD6319 Approved
0.6322 Remote Similarity NPD7339 Approved
0.6322 Remote Similarity NPD6942 Approved
0.6316 Remote Similarity NPD7604 Phase 2
0.6311 Remote Similarity NPD4754 Approved
0.6311 Remote Similarity NPD5174 Approved
0.6311 Remote Similarity NPD5175 Approved
0.6306 Remote Similarity NPD6335 Approved
0.6304 Remote Similarity NPD3669 Approved
0.6304 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6292 Remote Similarity NPD3617 Approved
0.6292 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6289 Remote Similarity NPD7637 Suspended
0.6286 Remote Similarity NPD6412 Phase 2
0.6283 Remote Similarity NPD5983 Phase 2
0.6277 Remote Similarity NPD5279 Phase 3
0.6277 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6277 Remote Similarity NPD6098 Approved
0.6273 Remote Similarity NPD6274 Approved
0.6264 Remote Similarity NPD1780 Approved
0.6264 Remote Similarity NPD1779 Approved
0.6263 Remote Similarity NPD7991 Discontinued
0.6262 Remote Similarity NPD4634 Approved
0.6262 Remote Similarity NPD5955 Clinical (unspecified phase)
0.6261 Remote Similarity NPD7492 Approved
0.625 Remote Similarity NPD6673 Approved
0.625 Remote Similarity NPD6904 Approved
0.625 Remote Similarity NPD7100 Approved
0.625 Remote Similarity NPD5141 Approved
0.625 Remote Similarity NPD7101 Approved
0.625 Remote Similarity NPD6080 Approved
0.6239 Remote Similarity NPD7736 Approved
0.6226 Remote Similarity NPD6415 Discontinued
0.6222 Remote Similarity NPD7645 Phase 2
0.6216 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6216 Remote Similarity NPD6317 Approved
0.6207 Remote Similarity NPD6616 Approved
0.6207 Remote Similarity NPD6336 Discontinued
0.6196 Remote Similarity NPD4221 Approved
0.6196 Remote Similarity NPD4223 Phase 3
0.6195 Remote Similarity NPD6054 Approved
0.6195 Remote Similarity NPD6059 Approved
0.619 Remote Similarity NPD4767 Approved
0.619 Remote Similarity NPD4768 Approved
0.619 Remote Similarity NPD6705 Phase 1
0.6186 Remote Similarity NPD7319 Approved
0.6184 Remote Similarity NPD615 Clinical (unspecified phase)
0.617 Remote Similarity NPD5329 Approved
0.6161 Remote Similarity NPD6313 Approved
0.6161 Remote Similarity NPD6314 Approved
0.6154 Remote Similarity NPD8293 Discontinued
0.6154 Remote Similarity NPD7078 Approved
0.614 Remote Similarity NPD6909 Approved
0.614 Remote Similarity NPD6908 Approved
0.6122 Remote Similarity NPD5281 Approved
0.6122 Remote Similarity NPD5284 Approved
0.6122 Remote Similarity NPD6411 Approved
0.6105 Remote Similarity NPD8308 Discontinued
0.61 Remote Similarity NPD4629 Approved
0.61 Remote Similarity NPD5210 Approved
0.6087 Remote Similarity NPD4139 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