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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Similar NPs/Drugs  

  Natural Product: NPC316141

*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
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 0.025 ug.mL-1 PMID[537990]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 0.05 ug.mL-1 PMID[537990]
NPT1228 Organism Streptococcus pyogenes Streptococcus pyogenes MIC = 0.1 ug.mL-1 PMID[537990]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 0.1 ug.mL-1 PMID[537990]
NPT19 Organism Escherichia coli Escherichia coli MIC < 0.006 ug.mL-1 PMID[537990]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 0.025 ug.mL-1 PMID[537990]
NPT766 Organism Proteus vulgaris Proteus vulgaris MIC = 0.006 ug.mL-1 PMID[537990]
NPT1033 Organism Enterobacter cloacae Enterobacter cloacae MIC = 0.006 ug.mL-1 PMID[537990]
NPT1248 Organism Serratia marcescens Serratia marcescens MIC = 0.025 ug.mL-1 PMID[537990]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 0.05 ug.mL-1 PMID[537990]
NPT35 Others n.a. Solubility = 500.0 ug.mL-1 PMID[537990]
NPT35 Others n.a. P = 2.3 n.a. PMID[537990]
NPT29 Organism Rattus norvegicus Rattus norvegicus Cmax = 3.9 ug.mL-1 PMID[537990]
NPT29 Organism Rattus norvegicus Rattus norvegicus T1/2 = 1.6 n.a. PMID[537990]
NPT29 Organism Rattus norvegicus Rattus norvegicus Urinary recovery = 24.0 % PMID[537990]
NPT29 Organism Rattus norvegicus Rattus norvegicus Urinary recovery = 5.0 % PMID[537990]

☑ 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 NPC316141 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
0.8706 High Similarity NPC292265
0.7966 Intermediate Similarity NPC318183
0.6893 Remote Similarity NPC330683
0.6893 Remote Similarity NPC329567
0.6865 Remote Similarity NPC293458
0.6848 Remote Similarity NPC36495
0.68 Remote Similarity NPC202812
0.6761 Remote Similarity NPC471164
0.6703 Remote Similarity NPC123241
0.6684 Remote Similarity NPC472118
0.6599 Remote Similarity NPC97584
0.6545 Remote Similarity NPC223595
0.6545 Remote Similarity NPC224970
0.6545 Remote Similarity NPC167724
0.6524 Remote Similarity NPC61013
0.6489 Remote Similarity NPC193410
0.6465 Remote Similarity NPC470317
0.6455 Remote Similarity NPC248117
0.6437 Remote Similarity NPC314098
0.642 Remote Similarity NPC253476
0.6396 Remote Similarity NPC218594
0.6396 Remote Similarity NPC99043
0.6389 Remote Similarity NPC43477
0.6379 Remote Similarity NPC194562
0.6368 Remote Similarity NPC474058
0.6368 Remote Similarity NPC27904
0.6358 Remote Similarity NPC307437
0.6358 Remote Similarity NPC58827
0.6358 Remote Similarity NPC72473
0.6355 Remote Similarity NPC5630
0.6354 Remote Similarity NPC472241
0.6345 Remote Similarity NPC186669
0.6337 Remote Similarity NPC472244
0.6337 Remote Similarity NPC470343
0.6333 Remote Similarity NPC472243
0.6333 Remote Similarity NPC242933
0.6328 Remote Similarity NPC316104
0.6328 Remote Similarity NPC162417
0.6324 Remote Similarity NPC237649
0.6324 Remote Similarity NPC203628
0.6324 Remote Similarity NPC300596
0.6318 Remote Similarity NPC52262
0.628 Remote Similarity NPC303214
0.6275 Remote Similarity NPC313293
0.6272 Remote Similarity NPC291962
0.6272 Remote Similarity NPC177684
0.6257 Remote Similarity NPC314223
0.6256 Remote Similarity NPC473815
0.625 Remote Similarity NPC472242
0.6244 Remote Similarity NPC329338
0.6244 Remote Similarity NPC469726
0.6237 Remote Similarity NPC279527
0.6237 Remote Similarity NPC214960
0.6235 Remote Similarity NPC258531
0.6235 Remote Similarity NPC179605
0.6235 Remote Similarity NPC279385
0.6235 Remote Similarity NPC161956
0.6235 Remote Similarity NPC112373
0.6223 Remote Similarity NPC285381
0.6218 Remote Similarity NPC189116
0.6216 Remote Similarity NPC478039
0.6212 Remote Similarity NPC264482
0.6212 Remote Similarity NPC203202
0.6212 Remote Similarity NPC475607
0.6203 Remote Similarity NPC144691
0.6199 Remote Similarity NPC103292
0.6193 Remote Similarity NPC472245
0.6181 Remote Similarity NPC474081
0.6181 Remote Similarity NPC14849
0.6176 Remote Similarity NPC14994
0.617 Remote Similarity NPC154602
0.6166 Remote Similarity NPC99632
0.6166 Remote Similarity NPC472117
0.6166 Remote Similarity NPC282339
0.6162 Remote Similarity NPC475594
0.6162 Remote Similarity NPC328611
0.6162 Remote Similarity NPC470548
0.6158 Remote Similarity NPC316746
0.6154 Remote Similarity NPC472115
0.6154 Remote Similarity NPC472114
0.615 Remote Similarity NPC131450
0.615 Remote Similarity NPC474041
0.615 Remote Similarity NPC147298
0.615 Remote Similarity NPC475761
0.615 Remote Similarity NPC6974
0.615 Remote Similarity NPC182057
0.6139 Remote Similarity NPC159963
0.6136 Remote Similarity NPC209389
0.6134 Remote Similarity NPC138293
0.6134 Remote Similarity NPC113056
0.6132 Remote Similarity NPC232600
0.6114 Remote Similarity NPC309531
0.6114 Remote Similarity NPC472102
0.6108 Remote Similarity NPC136002
0.6108 Remote Similarity NPC314186
0.6105 Remote Similarity NPC257490
0.6102 Remote Similarity NPC314431
0.6069 Remote Similarity NPC39818
0.6066 Remote Similarity NPC138615
0.6066 Remote Similarity NPC132874
0.6066 Remote Similarity NPC265642
0.6066 Remote Similarity NPC218733
0.6056 Remote Similarity NPC471944
0.605 Remote Similarity NPC476441
0.6045 Remote Similarity NPC150863
0.6044 Remote Similarity NPC122553
0.6033 Remote Similarity NPC471574
0.6029 Remote Similarity NPC471742
0.6029 Remote Similarity NPC285923
0.6022 Remote Similarity NPC173295
0.6021 Remote Similarity NPC478076
0.6019 Remote Similarity NPC225400
0.6011 Remote Similarity NPC280807
0.601 Remote Similarity NPC22476
0.6 Remote Similarity NPC476231
0.6 Remote Similarity NPC248862
0.5991 Remote Similarity NPC472538
0.5991 Remote Similarity NPC470786
0.5991 Remote Similarity NPC471155
0.599 Remote Similarity NPC475094
0.5988 Remote Similarity NPC226143
0.598 Remote Similarity NPC355
0.5969 Remote Similarity NPC204867
0.5963 Remote Similarity NPC270241
0.5963 Remote Similarity NPC285192
0.5962 Remote Similarity NPC106118
0.5961 Remote Similarity NPC475685
0.5954 Remote Similarity NPC150323
0.5949 Remote Similarity NPC225319
0.5946 Remote Similarity NPC189661
0.5943 Remote Similarity NPC254698
0.5939 Remote Similarity NPC470069
0.5939 Remote Similarity NPC471130
0.5939 Remote Similarity NPC52059
0.5936 Remote Similarity NPC130797
0.5933 Remote Similarity NPC25401
0.5932 Remote Similarity NPC322433
0.5928 Remote Similarity NPC211525
0.5928 Remote Similarity NPC153694
0.5924 Remote Similarity NPC319645
0.5924 Remote Similarity NPC19692
0.5924 Remote Similarity NPC220151
0.5921 Remote Similarity NPC115588
0.5918 Remote Similarity NPC472121
0.5918 Remote Similarity NPC88970
0.5917 Remote Similarity NPC478075
0.5899 Remote Similarity NPC87714
0.5897 Remote Similarity NPC154478
0.5896 Remote Similarity NPC470787
0.5896 Remote Similarity NPC472540
0.5896 Remote Similarity NPC472293
0.5896 Remote Similarity NPC472539
0.5894 Remote Similarity NPC150308
0.5892 Remote Similarity NPC315051
0.5891 Remote Similarity NPC471743
0.5885 Remote Similarity NPC122106
0.5885 Remote Similarity NPC83111
0.5879 Remote Similarity NPC470971
0.5876 Remote Similarity NPC84317
0.5871 Remote Similarity NPC177261
0.5871 Remote Similarity NPC476425
0.5869 Remote Similarity NPC471199
0.5869 Remote Similarity NPC472541
0.5869 Remote Similarity NPC472542
0.5864 Remote Similarity NPC241392
0.5862 Remote Similarity NPC130931
0.586 Remote Similarity NPC316202
0.586 Remote Similarity NPC301760
0.5847 Remote Similarity NPC151171
0.5846 Remote Similarity NPC113946
0.5837 Remote Similarity NPC316405
0.5837 Remote Similarity NPC175474
0.5833 Remote Similarity NPC243756
0.5833 Remote Similarity NPC469732
0.5833 Remote Similarity NPC477432
0.5829 Remote Similarity NPC182131
0.5829 Remote Similarity NPC472292
0.5822 Remote Similarity NPC472116
0.5822 Remote Similarity NPC97100
0.5822 Remote Similarity NPC473375
0.5816 Remote Similarity NPC63210
0.5816 Remote Similarity NPC148468
0.5816 Remote Similarity NPC243673
0.5816 Remote Similarity NPC263709
0.5816 Remote Similarity NPC310403
0.5816 Remote Similarity NPC97380
0.5814 Remote Similarity NPC472296
0.5814 Remote Similarity NPC472297
0.5808 Remote Similarity NPC313757
0.5806 Remote Similarity NPC130251
0.5806 Remote Similarity NPC207554
0.5806 Remote Similarity NPC1464
0.5798 Remote Similarity NPC112839
0.5798 Remote Similarity NPC137437
0.5795 Remote Similarity NPC268534
0.5794 Remote Similarity NPC90967
0.5787 Remote Similarity NPC68650
0.5787 Remote Similarity NPC205946
0.5785 Remote Similarity NPC119722
0.5784 Remote Similarity NPC217372

  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 NPC316141 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
1.0 High Similarity NPD2397 Discontinued
0.9704 High Similarity NPD3304 Phase 2
0.9704 High Similarity NPD3884 Discontinued
0.9641 High Similarity NPD3414 Approved
0.9641 High Similarity NPD3413 Approved
0.9152 High Similarity NPD2404 Discontinued
0.8706 High Similarity NPD2431 Approved
0.8706 High Similarity NPD2432 Approved
0.8647 High Similarity NPD3376 Clinical (unspecified phase)
0.8588 High Similarity NPD2455 Approved
0.8588 High Similarity NPD2454 Approved
0.8555 High Similarity NPD3978 Clinical (unspecified phase)
0.848 Intermediate Similarity NPD3468 Approved
0.848 Intermediate Similarity NPD2037 Approved
0.8362 Intermediate Similarity NPD3470 Approved
0.8362 Intermediate Similarity NPD3471 Approved
0.8343 Intermediate Similarity NPD2427 Approved
0.8294 Intermediate Similarity NPD2506 Approved
0.8249 Intermediate Similarity NPD2869 Clinical (unspecified phase)
0.8249 Intermediate Similarity NPD3782 Discontinued
0.8202 Intermediate Similarity NPD4329 Approved
0.8202 Intermediate Similarity NPD4330 Approved
0.8192 Intermediate Similarity NPD3792 Approved
0.8136 Intermediate Similarity NPD2083 Clinical (unspecified phase)
0.8075 Intermediate Similarity NPD3828 Approved
0.8023 Intermediate Similarity NPD3377 Discontinued
0.7969 Intermediate Similarity NPD2723 Phase 3
0.7778 Intermediate Similarity NPD3422 Phase 3
0.7778 Intermediate Similarity NPD3423 Phase 2
0.7619 Intermediate Similarity NPD5504 Discontinued
0.7538 Intermediate Similarity NPD3314 Discontinued
0.7512 Intermediate Similarity NPD3888 Discontinued
0.7512 Intermediate Similarity NPD4494 Approved
0.7512 Intermediate Similarity NPD4492 Approved
0.7413 Intermediate Similarity NPD3893 Discontinued
0.74 Intermediate Similarity NPD3472 Approved
0.74 Intermediate Similarity NPD4022 Approved
0.7389 Intermediate Similarity NPD4455 Discontinued
0.7344 Intermediate Similarity NPD4370 Phase 3
0.7327 Intermediate Similarity NPD3372 Discontinued
0.731 Intermediate Similarity NPD6805 Discontinued
0.7286 Intermediate Similarity NPD7205 Discontinued
0.7264 Intermediate Similarity NPD4596 Phase 1
0.725 Intermediate Similarity NPD4456 Clinical (unspecified phase)
0.7214 Intermediate Similarity NPD6260 Discontinued
0.7206 Intermediate Similarity NPD4493 Discontinued
0.7198 Intermediate Similarity NPD3940 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4082 Approved
0.712 Intermediate Similarity NPD4412 Phase 2
0.7067 Intermediate Similarity NPD7167 Discontinued
0.7005 Intermediate Similarity NPD2004 Clinical (unspecified phase)
0.6927 Remote Similarity NPD6518 Discontinued
0.6893 Remote Similarity NPD2907 Approved
0.6893 Remote Similarity NPD2906 Approved
0.6854 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6808 Remote Similarity NPD5496 Approved
0.6746 Remote Similarity NPD5860 Discontinued
0.6732 Remote Similarity NPD3773 Approved
0.6732 Remote Similarity NPD3775 Approved
0.6732 Remote Similarity NPD3774 Approved
0.67 Remote Similarity NPD2947 Clinical (unspecified phase)
0.6682 Remote Similarity NPD6199 Discontinued
0.6667 Remote Similarity NPD3425 Discontinued
0.6652 Remote Similarity NPD7552 Discontinued
0.6651 Remote Similarity NPD7232 Discontinued
0.6651 Remote Similarity NPD6487 Approved
0.6651 Remote Similarity NPD6486 Approved
0.6634 Remote Similarity NPD2911 Approved
0.6634 Remote Similarity NPD2912 Approved
0.6629 Remote Similarity NPD167 Phase 2
0.6629 Remote Similarity NPD168 Phase 1
0.6621 Remote Similarity NPD7186 Phase 3
0.661 Remote Similarity NPD989 Approved
0.6598 Remote Similarity NPD5498 Phase 2
0.6597 Remote Similarity NPD2369 Discontinued
0.6561 Remote Similarity NPD3790 Phase 2
0.6558 Remote Similarity NPD3805 Clinical (unspecified phase)
0.6547 Remote Similarity NPD7664 Discontinued
0.6544 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1553 Approved
0.6532 Remote Similarity NPD1070 Approved
0.6532 Remote Similarity NPD1069 Approved
0.6522 Remote Similarity NPD1230 Approved
0.6519 Remote Similarity NPD6017 Discontinued
0.6508 Remote Similarity NPD1210 Approved
0.6479 Remote Similarity NPD1945 Phase 1
0.6476 Remote Similarity NPD7677 Discontinued
0.6439 Remote Similarity NPD2307 Discontinued
0.6429 Remote Similarity NPD3379 Phase 2
0.6429 Remote Similarity NPD3380 Phase 3
0.6418 Remote Similarity NPD6483 Approved
0.6418 Remote Similarity NPD6484 Approved
0.6416 Remote Similarity NPD7550 Clinical (unspecified phase)
0.6416 Remote Similarity NPD7551 Clinical (unspecified phase)
0.6389 Remote Similarity NPD3625 Discontinued
0.6386 Remote Similarity NPD1657 Approved
0.6359 Remote Similarity NPD5411 Discontinued
0.6344 Remote Similarity NPD5982 Phase 2
0.6338 Remote Similarity NPD4882 Clinical (unspecified phase)
0.6333 Remote Similarity NPD1205 Approved
0.6333 Remote Similarity NPD1209 Approved
0.6332 Remote Similarity NPD3990 Phase 3
0.6324 Remote Similarity NPD2336 Approved
0.6324 Remote Similarity NPD4888 Discontinued
0.6316 Remote Similarity NPD33 Approved
0.6316 Remote Similarity NPD4393 Approved
0.6304 Remote Similarity NPD7560 Approved
0.6296 Remote Similarity NPD1208 Approved
0.6296 Remote Similarity NPD1211 Clinical (unspecified phase)
0.6283 Remote Similarity NPD4311 Approved
0.6281 Remote Similarity NPD3989 Phase 3
0.627 Remote Similarity NPD1801 Approved
0.627 Remote Similarity NPD1802 Approved
0.6264 Remote Similarity NPD1189 Approved
0.6264 Remote Similarity NPD6566 Discontinued
0.6244 Remote Similarity NPD5466 Approved
0.6237 Remote Similarity NPD4161 Discontinued
0.623 Remote Similarity NPD2820 Phase 3
0.6224 Remote Similarity NPD1165 Clinical (unspecified phase)
0.6221 Remote Similarity NPD1360 Approved
0.6214 Remote Similarity NPD5937 Approved
0.6211 Remote Similarity NPD951 Approved
0.6201 Remote Similarity NPD1228 Phase 2
0.6201 Remote Similarity NPD1071 Clinical (unspecified phase)
0.62 Remote Similarity NPD5445 Approved
0.619 Remote Similarity NPD2360 Approved
0.6181 Remote Similarity NPD4092 Approved
0.6175 Remote Similarity NPD2365 Approved
0.617 Remote Similarity NPD3277 Phase 3
0.6167 Remote Similarity NPD1206 Approved
0.6167 Remote Similarity NPD1207 Approved
0.6162 Remote Similarity NPD3522 Approved
0.6158 Remote Similarity NPD1092 Approved
0.6158 Remote Similarity NPD1093 Approved
0.6158 Remote Similarity NPD486 Clinical (unspecified phase)
0.615 Remote Similarity NPD7528 Approved
0.615 Remote Similarity NPD979 Approved
0.615 Remote Similarity NPD4939 Clinical (unspecified phase)
0.615 Remote Similarity NPD3999 Approved
0.615 Remote Similarity NPD3998 Approved
0.615 Remote Similarity NPD3997 Approved
0.6143 Remote Similarity NPD1991 Phase 2
0.6143 Remote Similarity NPD1992 Phase 2
0.6143 Remote Similarity NPD1990 Phase 2
0.6142 Remote Similarity NPD5727 Clinical (unspecified phase)
0.6141 Remote Similarity NPD5024 Approved
0.6141 Remote Similarity NPD1625 Approved
0.6141 Remote Similarity NPD4464 Clinical (unspecified phase)
0.6131 Remote Similarity NPD4091 Approved
0.6121 Remote Similarity NPD5901 Discontinued
0.6121 Remote Similarity NPD3770 Phase 2
0.6119 Remote Similarity NPD3227 Phase 2
0.6117 Remote Similarity NPD6144 Discontinued
0.6117 Remote Similarity NPD5748 Phase 2
0.6108 Remote Similarity NPD5918 Discontinued
0.6106 Remote Similarity NPD7429 Clinical (unspecified phase)
0.6105 Remote Similarity NPD2790 Discontinued
0.61 Remote Similarity NPD3995 Approved
0.61 Remote Similarity NPD3994 Approved
0.61 Remote Similarity NPD3991 Approved
0.61 Remote Similarity NPD3992 Approved
0.61 Remote Similarity NPD3996 Approved
0.61 Remote Similarity NPD3993 Approved
0.6099 Remote Similarity NPD3170 Approved
0.6095 Remote Similarity NPD7572 Phase 2
0.6089 Remote Similarity NPD4070 Clinical (unspecified phase)
0.6089 Remote Similarity NPD1527 Phase 2
0.6089 Remote Similarity NPD441 Approved
0.6087 Remote Similarity NPD6512 Approved
0.6087 Remote Similarity NPD6513 Approved
0.6075 Remote Similarity NPD5932 Phase 3
0.6075 Remote Similarity NPD5931 Phase 3
0.6075 Remote Similarity NPD5933 Phase 3
0.6071 Remote Similarity NPD4532 Approved
0.6064 Remote Similarity NPD4942 Approved
0.6044 Remote Similarity NPD2670 Approved
0.6043 Remote Similarity NPD6416 Phase 2
0.603 Remote Similarity NPD1660 Phase 2
0.6029 Remote Similarity NPD721 Approved
0.6028 Remote Similarity NPD956 Clinical (unspecified phase)
0.6022 Remote Similarity NPD1967 Approved
0.6022 Remote Similarity NPD1968 Approved
0.6019 Remote Similarity NPD4948 Discontinued
0.601 Remote Similarity NPD5042 Phase 1
0.6009 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6 Remote Similarity NPD6557 Phase 2
0.6 Remote Similarity NPD6768 Approved
0.5979 Remote Similarity NPD6629 Discontinued
0.5972 Remote Similarity NPD4848 Phase 1
0.5972 Remote Similarity NPD3947 Discontinued
0.5969 Remote Similarity NPD1879 Approved
0.5967 Remote Similarity NPD1106 Discontinued
0.5966 Remote Similarity NPD1574 Approved
0.5964 Remote Similarity NPD6710 Phase 3
0.5957 Remote Similarity NPD3278 Clinical (unspecified phase)
0.5956 Remote Similarity NPD827 Approved
0.5955 Remote Similarity NPD1781 Discontinued
0.5954 Remote Similarity NPD9272 Approved
0.5952 Remote Similarity NPD4590 Approved
0.5952 Remote Similarity NPD4591 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