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  
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  Natural Product: NPC314254

*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
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5080.7 nM PMID[539098]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 7176.7 nM PMID[539098]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 10209.6 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 9022.6 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 9099.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 14125.4 nM PMID[539098]
NPT2 Others Unspecified Potency n.a. 11220.2 nM PMID[539098]
NPT2 Others Unspecified Potency n.a. 7166.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 5116.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 8041.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 226.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12744.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6441.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11876 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3201.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11455.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2285.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11358.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2542.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10123.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4030.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 5692.9 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 NPC314254 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 NPC313966
0.7653 Intermediate Similarity NPC470901
0.7639 Intermediate Similarity NPC470900
0.7627 Intermediate Similarity NPC115282
0.7534 Intermediate Similarity NPC216507
0.7455 Intermediate Similarity NPC315061
0.7384 Intermediate Similarity NPC315411
0.7338 Intermediate Similarity NPC478030
0.7286 Intermediate Similarity NPC197881
0.7196 Intermediate Similarity NPC140284
0.7196 Intermediate Similarity NPC75609
0.716 Intermediate Similarity NPC469858
0.689 Remote Similarity NPC312645
0.687 Remote Similarity NPC475196
0.6863 Remote Similarity NPC315893
0.6863 Remote Similarity NPC313587
0.6863 Remote Similarity NPC316110
0.6792 Remote Similarity NPC57453
0.6772 Remote Similarity NPC89508
0.6758 Remote Similarity NPC79386
0.6742 Remote Similarity NPC478029
0.672 Remote Similarity NPC473239
0.6692 Remote Similarity NPC33949
0.668 Remote Similarity NPC477979
0.6667 Remote Similarity NPC478028
0.6617 Remote Similarity NPC477516
0.6603 Remote Similarity NPC475271
0.66 Remote Similarity NPC98864
0.6597 Remote Similarity NPC161242
0.6597 Remote Similarity NPC475534
0.6597 Remote Similarity NPC476080
0.6567 Remote Similarity NPC475619
0.6565 Remote Similarity NPC478141
0.6559 Remote Similarity NPC476514
0.6558 Remote Similarity NPC473800
0.6542 Remote Similarity NPC229160
0.6542 Remote Similarity NPC25316
0.6542 Remote Similarity NPC174652
0.6542 Remote Similarity NPC263485
0.6535 Remote Similarity NPC244741
0.6525 Remote Similarity NPC85702
0.6525 Remote Similarity NPC36405
0.65 Remote Similarity NPC475330
0.6494 Remote Similarity NPC178664
0.6479 Remote Similarity NPC314056
0.6478 Remote Similarity NPC165538
0.6475 Remote Similarity NPC153400
0.6473 Remote Similarity NPC251036
0.6471 Remote Similarity NPC314176
0.6462 Remote Similarity NPC476516
0.6458 Remote Similarity NPC15801
0.6439 Remote Similarity NPC14812
0.6436 Remote Similarity NPC478011
0.6436 Remote Similarity NPC478012
0.6429 Remote Similarity NPC473506
0.642 Remote Similarity NPC14877
0.642 Remote Similarity NPC145178
0.642 Remote Similarity NPC475350
0.6418 Remote Similarity NPC268676
0.6418 Remote Similarity NPC27324
0.6417 Remote Similarity NPC165599
0.6414 Remote Similarity NPC248782
0.6412 Remote Similarity NPC281049
0.6412 Remote Similarity NPC82070
0.6411 Remote Similarity NPC478013
0.6409 Remote Similarity NPC473493
0.6403 Remote Similarity NPC165964
0.6397 Remote Similarity NPC122427
0.6397 Remote Similarity NPC329961
0.6395 Remote Similarity NPC469562
0.6395 Remote Similarity NPC220594
0.6393 Remote Similarity NPC329982
0.6391 Remote Similarity NPC475498
0.6391 Remote Similarity NPC475137
0.6389 Remote Similarity NPC123395
0.6387 Remote Similarity NPC476103
0.6387 Remote Similarity NPC37473
0.6384 Remote Similarity NPC170751
0.6384 Remote Similarity NPC182222
0.6384 Remote Similarity NPC327769
0.6381 Remote Similarity NPC471977
0.6381 Remote Similarity NPC471190
0.6381 Remote Similarity NPC470486
0.6381 Remote Similarity NPC475644
0.6374 Remote Similarity NPC472285
0.6371 Remote Similarity NPC82370
0.637 Remote Similarity NPC30456
0.6367 Remote Similarity NPC49051
0.6353 Remote Similarity NPC76565
0.6351 Remote Similarity NPC477633
0.6344 Remote Similarity NPC477635
0.6344 Remote Similarity NPC477630
0.6343 Remote Similarity NPC475600
0.6343 Remote Similarity NPC87152
0.6343 Remote Similarity NPC475631
0.6343 Remote Similarity NPC476110
0.6342 Remote Similarity NPC474905
0.6341 Remote Similarity NPC316224
0.6336 Remote Similarity NPC476114
0.6333 Remote Similarity NPC475303
0.6333 Remote Similarity NPC475596
0.6332 Remote Similarity NPC123839
0.633 Remote Similarity NPC473850
0.6326 Remote Similarity NPC315804
0.6326 Remote Similarity NPC313804
0.6321 Remote Similarity NPC476515
0.632 Remote Similarity NPC475362
0.6318 Remote Similarity NPC476090
0.6316 Remote Similarity NPC31097
0.6301 Remote Similarity NPC96016
0.6292 Remote Similarity NPC229893
0.6292 Remote Similarity NPC250807
0.6292 Remote Similarity NPC57797
0.6287 Remote Similarity NPC237702
0.6287 Remote Similarity NPC70155
0.6285 Remote Similarity NPC102008
0.6284 Remote Similarity NPC118940
0.6283 Remote Similarity NPC122968
0.6283 Remote Similarity NPC477787
0.6283 Remote Similarity NPC328186
0.6283 Remote Similarity NPC228377
0.6283 Remote Similarity NPC146824
0.6278 Remote Similarity NPC474896
0.6277 Remote Similarity NPC314882
0.6277 Remote Similarity NPC28945
0.6273 Remote Similarity NPC316841
0.6273 Remote Similarity NPC477906
0.6273 Remote Similarity NPC292416
0.6273 Remote Similarity NPC473689
0.6272 Remote Similarity NPC107836
0.6264 Remote Similarity NPC52254
0.6264 Remote Similarity NPC216428
0.6264 Remote Similarity NPC35208
0.6264 Remote Similarity NPC475406
0.626 Remote Similarity NPC472291
0.626 Remote Similarity NPC317752
0.6255 Remote Similarity NPC266249
0.625 Remote Similarity NPC477416
0.625 Remote Similarity NPC476874
0.625 Remote Similarity NPC244839
0.625 Remote Similarity NPC319880
0.625 Remote Similarity NPC320324
0.625 Remote Similarity NPC89987
0.6241 Remote Similarity NPC272174
0.6241 Remote Similarity NPC327904
0.6241 Remote Similarity NPC38959
0.6236 Remote Similarity NPC478157
0.6232 Remote Similarity NPC253482
0.6228 Remote Similarity NPC315467
0.6227 Remote Similarity NPC63279
0.6226 Remote Similarity NPC476115
0.6226 Remote Similarity NPC143325
0.6226 Remote Similarity NPC471198
0.6226 Remote Similarity NPC62367
0.6223 Remote Similarity NPC475648
0.6222 Remote Similarity NPC124029
0.6221 Remote Similarity NPC318299
0.6221 Remote Similarity NPC476467
0.6218 Remote Similarity NPC285343
0.6214 Remote Similarity NPC314774
0.6214 Remote Similarity NPC315126
0.6213 Remote Similarity NPC267853
0.6212 Remote Similarity NPC477907
0.6212 Remote Similarity NPC321939
0.6212 Remote Similarity NPC477909
0.6212 Remote Similarity NPC42678
0.6211 Remote Similarity NPC258048
0.6208 Remote Similarity NPC24990
0.6208 Remote Similarity NPC328154
0.6207 Remote Similarity NPC314834
0.6204 Remote Similarity NPC475426
0.6204 Remote Similarity NPC297642
0.6203 Remote Similarity NPC472555
0.6202 Remote Similarity NPC469563
0.6202 Remote Similarity NPC132539
0.6201 Remote Similarity NPC476517
0.6192 Remote Similarity NPC469578
0.6192 Remote Similarity NPC470280
0.619 Remote Similarity NPC244897
0.6189 Remote Similarity NPC471197
0.6189 Remote Similarity NPC477908
0.6189 Remote Similarity NPC206343
0.6189 Remote Similarity NPC478006
0.6189 Remote Similarity NPC471014
0.6189 Remote Similarity NPC471016
0.6189 Remote Similarity NPC475408
0.6189 Remote Similarity NPC472436
0.6181 Remote Similarity NPC141454
0.6179 Remote Similarity NPC477420
0.6179 Remote Similarity NPC477418
0.6178 Remote Similarity NPC472287
0.6178 Remote Similarity NPC472286
0.6172 Remote Similarity NPC214428
0.6171 Remote Similarity NPC471980
0.6169 Remote Similarity NPC472752
0.6168 Remote Similarity NPC220852
0.6167 Remote Similarity NPC472842
0.6164 Remote Similarity NPC473639
0.6162 Remote Similarity NPC211920
0.6162 Remote Similarity NPC244536

  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 NPC314254 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
0.6882 Remote Similarity NPD3074 Discontinued
0.6835 Remote Similarity NPD8284 Discontinued
0.6815 Remote Similarity NPD3328 Phase 2
0.6654 Remote Similarity NPD8160 Phase 2
0.6643 Remote Similarity NPD5461 Discontinued
0.6642 Remote Similarity NPD6475 Phase 2
0.6616 Remote Similarity NPD8289 Discontinued
0.6602 Remote Similarity NPD8097 Phase 3
0.6602 Remote Similarity NPD8096 Phase 3
0.6597 Remote Similarity NPD6627 Discontinued
0.6593 Remote Similarity NPD2893 Phase 3
0.6568 Remote Similarity NPD7816 Clinical (unspecified phase)
0.6525 Remote Similarity NPD7496 Phase 2
0.6522 Remote Similarity NPD8098 Approved
0.652 Remote Similarity NPD6495 Clinical (unspecified phase)
0.6473 Remote Similarity NPD8468 Phase 2
0.6464 Remote Similarity NPD8255 Phase 2
0.6451 Remote Similarity NPD7929 Approved
0.6451 Remote Similarity NPD7928 Approved
0.6445 Remote Similarity NPD8260 Approved
0.6434 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6415 Remote Similarity NPD6173 Approved
0.6414 Remote Similarity NPD7946 Pre-registration
0.6406 Remote Similarity NPD8071 Approved
0.6404 Remote Similarity NPD8107 Approved
0.6392 Remote Similarity NPD8283 Approved
0.6392 Remote Similarity NPD56 Approved
0.6392 Remote Similarity NPD8108 Approved
0.6392 Remote Similarity NPD8282 Approved
0.637 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6367 Remote Similarity NPD7711 Discontinued
0.6354 Remote Similarity NPD5817 Discontinued
0.635 Remote Similarity NPD7878 Phase 2
0.6346 Remote Similarity NPD8489 Phase 1
0.6344 Remote Similarity NPD7769 Phase 3
0.6339 Remote Similarity NPD7727 Phase 2
0.6331 Remote Similarity NPD6205 Discontinued
0.6328 Remote Similarity NPD8115 Approved
0.6328 Remote Similarity NPD8114 Approved
0.6326 Remote Similarity NPD6770 Approved
0.6324 Remote Similarity NPD6137 Clinical (unspecified phase)
0.6318 Remote Similarity NPD8399 Phase 1
0.6318 Remote Similarity NPD2509 Approved
0.6318 Remote Similarity NPD2510 Approved
0.6318 Remote Similarity NPD8423 Phase 2
0.6299 Remote Similarity NPD5857 Phase 3
0.6296 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6286 Remote Similarity NPD1745 Approved
0.6285 Remote Similarity NPD53 Approved
0.6285 Remote Similarity NPD7778 Approved
0.6285 Remote Similarity NPD7777 Approved
0.6275 Remote Similarity NPD7817 Phase 1
0.6273 Remote Similarity NPD7688 Phase 1
0.6272 Remote Similarity NPD6276 Discontinued
0.6271 Remote Similarity NPD7416 Clinical (unspecified phase)
0.6269 Remote Similarity NPD4900 Clinical (unspecified phase)
0.6267 Remote Similarity NPD7655 Discontinued
0.625 Remote Similarity NPD4930 Approved
0.625 Remote Similarity NPD4929 Approved
0.625 Remote Similarity NPD4928 Approved
0.625 Remote Similarity NPD6632 Clinical (unspecified phase)
0.6245 Remote Similarity NPD5003 Discontinued
0.6245 Remote Similarity NPD7770 Phase 3
0.6241 Remote Similarity NPD8364 Approved
0.6241 Remote Similarity NPD8363 Approved
0.624 Remote Similarity NPD7289 Clinical (unspecified phase)
0.6231 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6231 Remote Similarity NPD6529 Discontinued
0.623 Remote Similarity NPD8253 Phase 3
0.6228 Remote Similarity NPD6023 Discontinued
0.6216 Remote Similarity NPD8322 Phase 2
0.6215 Remote Similarity NPD4884 Discovery
0.6212 Remote Similarity NPD3393 Approved
0.6212 Remote Similarity NPD3394 Approved
0.6212 Remote Similarity NPD3389 Approved
0.6201 Remote Similarity NPD7921 Approved
0.6199 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6198 Remote Similarity NPD3794 Approved
0.6198 Remote Similarity NPD3795 Approved
0.6196 Remote Similarity NPD6249 Phase 2
0.6196 Remote Similarity NPD6248 Phase 2
0.6195 Remote Similarity NPD7553 Discontinued
0.6189 Remote Similarity NPD8325 Phase 3
0.6189 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6189 Remote Similarity NPD5443 Clinical (unspecified phase)
0.6189 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6189 Remote Similarity NPD8326 Phase 3
0.6185 Remote Similarity NPD3263 Phase 3
0.6183 Remote Similarity NPD7070 Clinical (unspecified phase)
0.6183 Remote Similarity NPD7470 Discontinued
0.6182 Remote Similarity NPD7853 Phase 2
0.6178 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7589 Clinical (unspecified phase)
0.617 Remote Similarity NPD5482 Discontinued
0.6169 Remote Similarity NPD7544 Discontinued
0.6163 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6162 Remote Similarity NPD4086 Phase 1
0.616 Remote Similarity NPD7195 Clinical (unspecified phase)
0.616 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6145 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6139 Remote Similarity NPD8169 Discontinued
0.6135 Remote Similarity NPD4887 Discontinued
0.6134 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6128 Remote Similarity NPD2787 Clinical (unspecified phase)
0.6125 Remote Similarity NPD7540 Clinical (unspecified phase)
0.6123 Remote Similarity NPD3006 Discontinued
0.6115 Remote Similarity NPD8466 Approved
0.6115 Remote Similarity NPD8465 Approved
0.6115 Remote Similarity NPD8467 Approved
0.6113 Remote Similarity NPD8101 Phase 3
0.6109 Remote Similarity NPD4501 Approved
0.6109 Remote Similarity NPD4500 Approved
0.6107 Remote Similarity NPD7941 Phase 3
0.6105 Remote Similarity NPD8463 Approved
0.6105 Remote Similarity NPD8370 Discontinued
0.6103 Remote Similarity NPD7268 Clinical (unspecified phase)
0.61 Remote Similarity NPD5487 Phase 1
0.6091 Remote Similarity NPD7403 Phase 1
0.6089 Remote Similarity NPD5596 Phase 2
0.6085 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6084 Remote Similarity NPD4438 Approved
0.6078 Remote Similarity NPD6558 Phase 1
0.6077 Remote Similarity NPD4906 Approved
0.6077 Remote Similarity NPD4905 Approved
0.6077 Remote Similarity NPD4903 Approved
0.6074 Remote Similarity NPD8356 Approved
0.6071 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6061 Remote Similarity NPD5416 Discontinued
0.6061 Remote Similarity NPD7468 Clinical (unspecified phase)
0.6057 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6055 Remote Similarity NPD7708 Approved
0.6054 Remote Similarity NPD7001 Phase 3
0.6054 Remote Similarity NPD4904 Approved
0.6047 Remote Similarity NPD8061 Clinical (unspecified phase)
0.6047 Remote Similarity NPD4949 Discontinued
0.6047 Remote Similarity NPD6659 Phase 2
0.6046 Remote Similarity NPD4506 Discontinued
0.6044 Remote Similarity NPD6978 Phase 2
0.6044 Remote Similarity NPD6977 Clinical (unspecified phase)
0.6044 Remote Similarity NPD8430 Approved
0.6038 Remote Similarity NPD6888 Discontinued
0.6036 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6033 Remote Similarity NPD8459 Approved
0.6033 Remote Similarity NPD8460 Approved
0.6033 Remote Similarity NPD8426 Approved
0.6033 Remote Similarity NPD8425 Approved
0.6032 Remote Similarity NPD4334 Discontinued
0.6031 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6029 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6027 Remote Similarity NPD7803 Approved
0.6024 Remote Similarity NPD7977 Clinical (unspecified phase)
0.6022 Remote Similarity NPD6825 Phase 1
0.6015 Remote Similarity NPD8272 Phase 2
0.6015 Remote Similarity NPD7396 Approved
0.6015 Remote Similarity NPD6995 Phase 1
0.6008 Remote Similarity NPD8063 Discontinued
0.6007 Remote Similarity NPD8100 Phase 3
0.6007 Remote Similarity NPD8429 Approved
0.6007 Remote Similarity NPD8428 Approved
0.6007 Remote Similarity NPD8427 Approved
0.6 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6 Remote Similarity NPD3223 Clinical (unspecified phase)
0.6 Remote Similarity NPD5475 Discontinued
0.6 Remote Similarity NPD1096 Discontinued
0.6 Remote Similarity NPD3280 Approved
0.6 Remote Similarity NPD5867 Clinical (unspecified phase)
0.5993 Remote Similarity NPD4460 Clinical (unspecified phase)
0.5993 Remote Similarity NPD4897 Phase 2
0.5992 Remote Similarity NPD6642 Approved
0.5992 Remote Similarity NPD5755 Clinical (unspecified phase)
0.5992 Remote Similarity NPD6641 Approved
0.5992 Remote Similarity NPD6732 Clinical (unspecified phase)
0.5986 Remote Similarity NPD7868 Clinical (unspecified phase)
0.5986 Remote Similarity NPD7393 Clinical (unspecified phase)
0.5985 Remote Similarity NPD5632 Approved
0.5985 Remote Similarity NPD7994 Phase 2
0.5984 Remote Similarity NPD5076 Approved
0.5984 Remote Similarity NPD5077 Approved
0.5984 Remote Similarity NPD3178 Discontinued
0.5981 Remote Similarity NPD8421 Discontinued
0.5978 Remote Similarity NPD7806 Phase 2
0.5977 Remote Similarity NPD8072 Approved
0.5977 Remote Similarity NPD5866 Approved
0.5973 Remote Similarity NPD5450 Discontinued
0.5973 Remote Similarity NPD4910 Phase 1
0.5971 Remote Similarity NPD6976 Clinical (unspecified phase)
0.597 Remote Similarity NPD7562 Approved
0.5967 Remote Similarity NPD7181 Phase 3
0.5965 Remote Similarity NPD8102 Discontinued
0.5963 Remote Similarity NPD6369 Clinical (unspecified phase)
0.5963 Remote Similarity NPD6974 Phase 3
0.5957 Remote Similarity NPD7796 Approved
0.5957 Remote Similarity NPD7797 Approved
0.5956 Remote Similarity NPD6160 Clinical (unspecified phase)
0.5952 Remote Similarity NPD8484 Phase 2
0.5948 Remote Similarity NPD1976 Approved
0.5947 Remote Similarity NPD7665 Phase 2
0.5947 Remote Similarity NPD7666 Phase 3
0.5947 Remote Similarity NPD4960 Approved
0.5947 Remote Similarity NPD4959 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