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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC170101

*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 = 1.0 ug.mL-1 PMID[542021]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 4.0 ug.mL-1 PMID[542021]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 8.0 ug.mL-1 PMID[542021]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 16.0 ug.mL-1 PMID[542021]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC < 1.0 ug.mL-1 PMID[542021]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 2.0 ug.mL-1 PMID[542021]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC < 128.0 ug.mL-1 PMID[542021]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC < 128.0 ug.mL-1 PMID[542021]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 16.0 ug.mL-1 PMID[542021]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 0.5 ug.mL-1 PMID[542021]

☑ 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 NPC170101 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
0.9846 High Similarity NPC328856
0.9846 High Similarity NPC478047
0.9846 High Similarity NPC180210
0.9846 High Similarity NPC478046
0.9846 High Similarity NPC321226
0.9846 High Similarity NPC314914
0.9796 High Similarity NPC316368
0.9796 High Similarity NPC284236
0.9795 High Similarity NPC478048
0.8113 Intermediate Similarity NPC315253
0.8063 Intermediate Similarity NPC316292
0.8038 Intermediate Similarity NPC314946
0.801 Intermediate Similarity NPC42286
0.799 Intermediate Similarity NPC314941
0.7949 Intermediate Similarity NPC178281
0.7885 Intermediate Similarity NPC313274
0.7883 Intermediate Similarity NPC315914
0.7877 Intermediate Similarity NPC315889
0.7847 Intermediate Similarity NPC316164
0.7846 Intermediate Similarity NPC278329
0.7846 Intermediate Similarity NPC146837
0.7846 Intermediate Similarity NPC212099
0.7846 Intermediate Similarity NPC101116
0.7811 Intermediate Similarity NPC289876
0.78 Intermediate Similarity NPC203751
0.78 Intermediate Similarity NPC85368
0.7798 Intermediate Similarity NPC313582
0.7788 Intermediate Similarity NPC315351
0.7788 Intermediate Similarity NPC316412
0.7783 Intermediate Similarity NPC252156
0.7778 Intermediate Similarity NPC63470
0.7761 Intermediate Similarity NPC470667
0.7761 Intermediate Similarity NPC186800
0.7751 Intermediate Similarity NPC313453
0.7734 Intermediate Similarity NPC58538
0.7723 Intermediate Similarity NPC92403
0.7723 Intermediate Similarity NPC76112
0.7723 Intermediate Similarity NPC66820
0.7723 Intermediate Similarity NPC170018
0.7723 Intermediate Similarity NPC102053
0.7714 Intermediate Similarity NPC109403
0.7714 Intermediate Similarity NPC314738
0.7714 Intermediate Similarity NPC261012
0.7703 Intermediate Similarity NPC14622
0.7703 Intermediate Similarity NPC70290
0.7703 Intermediate Similarity NPC73020
0.7703 Intermediate Similarity NPC215098
0.7703 Intermediate Similarity NPC124302
0.7703 Intermediate Similarity NPC46744
0.7696 Intermediate Similarity NPC197357
0.7696 Intermediate Similarity NPC85316
0.7696 Intermediate Similarity NPC477860
0.7696 Intermediate Similarity NPC475161
0.7673 Intermediate Similarity NPC223735
0.7673 Intermediate Similarity NPC68381
0.7673 Intermediate Similarity NPC307754
0.7664 Intermediate Similarity NPC314596
0.7662 Intermediate Similarity NPC315619
0.765 Intermediate Similarity NPC246274
0.7647 Intermediate Similarity NPC153578
0.7647 Intermediate Similarity NPC277710
0.7647 Intermediate Similarity NPC299149
0.7647 Intermediate Similarity NPC114257
0.7635 Intermediate Similarity NPC475233
0.7635 Intermediate Similarity NPC475246
0.7633 Intermediate Similarity NPC105591
0.763 Intermediate Similarity NPC226652
0.763 Intermediate Similarity NPC120671
0.763 Intermediate Similarity NPC314100
0.763 Intermediate Similarity NPC72788
0.7628 Intermediate Similarity NPC257728
0.7624 Intermediate Similarity NPC199357
0.7621 Intermediate Similarity NPC292706
0.7621 Intermediate Similarity NPC224557
0.7619 Intermediate Similarity NPC83019
0.7596 Intermediate Similarity NPC205721
0.7593 Intermediate Similarity NPC153365
0.7586 Intermediate Similarity NPC3718
0.7585 Intermediate Similarity NPC87583
0.7581 Intermediate Similarity NPC257266
0.7576 Intermediate Similarity NPC187934
0.7576 Intermediate Similarity NPC97637
0.7574 Intermediate Similarity NPC271385
0.7574 Intermediate Similarity NPC111536
0.7574 Intermediate Similarity NPC76128
0.7574 Intermediate Similarity NPC5029
0.7574 Intermediate Similarity NPC30432
0.7573 Intermediate Similarity NPC478001
0.7571 Intermediate Similarity NPC204580
0.756 Intermediate Similarity NPC314672
0.7559 Intermediate Similarity NPC2173
0.7559 Intermediate Similarity NPC119818
0.7559 Intermediate Similarity NPC202771
0.7559 Intermediate Similarity NPC328700
0.7549 Intermediate Similarity NPC46958
0.7549 Intermediate Similarity NPC314489
0.7549 Intermediate Similarity NPC198893
0.7549 Intermediate Similarity NPC232818
0.7537 Intermediate Similarity NPC98776
0.7536 Intermediate Similarity NPC469437
0.7535 Intermediate Similarity NPC80472
0.7525 Intermediate Similarity NPC298778
0.75 Intermediate Similarity NPC241847
0.749 Intermediate Similarity NPC478045
0.7488 Intermediate Similarity NPC293227
0.7488 Intermediate Similarity NPC473631
0.7488 Intermediate Similarity NPC473717
0.7488 Intermediate Similarity NPC478002
0.7488 Intermediate Similarity NPC475662
0.7487 Intermediate Similarity NPC216752
0.7475 Intermediate Similarity NPC191653
0.7475 Intermediate Similarity NPC222455
0.7464 Intermediate Similarity NPC226708
0.7462 Intermediate Similarity NPC206641
0.7462 Intermediate Similarity NPC208651
0.7452 Intermediate Similarity NPC166979
0.7451 Intermediate Similarity NPC472054
0.7441 Intermediate Similarity NPC33256
0.7438 Intermediate Similarity NPC76047
0.7435 Intermediate Similarity NPC185031
0.7427 Intermediate Similarity NPC478000
0.7416 Intermediate Similarity NPC473686
0.7416 Intermediate Similarity NPC475220
0.7416 Intermediate Similarity NPC229817
0.7416 Intermediate Similarity NPC221140
0.7416 Intermediate Similarity NPC475352
0.7415 Intermediate Similarity NPC199533
0.7415 Intermediate Similarity NPC474345
0.7415 Intermediate Similarity NPC470454
0.7415 Intermediate Similarity NPC193377
0.7415 Intermediate Similarity NPC63105
0.7413 Intermediate Similarity NPC478022
0.7413 Intermediate Similarity NPC478020
0.7411 Intermediate Similarity NPC148323
0.7411 Intermediate Similarity NPC283480
0.7402 Intermediate Similarity NPC183441
0.7395 Intermediate Similarity NPC286135
0.7395 Intermediate Similarity NPC131405
0.7391 Intermediate Similarity NPC245059
0.7391 Intermediate Similarity NPC84494
0.7391 Intermediate Similarity NPC212290
0.7389 Intermediate Similarity NPC259905
0.7383 Intermediate Similarity NPC108487
0.7366 Intermediate Similarity NPC213052
0.7366 Intermediate Similarity NPC316539
0.7363 Intermediate Similarity NPC17432
0.736 Intermediate Similarity NPC3449
0.736 Intermediate Similarity NPC174599
0.736 Intermediate Similarity NPC192219
0.736 Intermediate Similarity NPC82190
0.7358 Intermediate Similarity NPC264302
0.7358 Intermediate Similarity NPC308895
0.7356 Intermediate Similarity NPC470453
0.7356 Intermediate Similarity NPC18306
0.7356 Intermediate Similarity NPC164047
0.7356 Intermediate Similarity NPC470448
0.7356 Intermediate Similarity NPC470452
0.7353 Intermediate Similarity NPC52598
0.7352 Intermediate Similarity NPC46990
0.7348 Intermediate Similarity NPC211215
0.7346 Intermediate Similarity NPC94499
0.7343 Intermediate Similarity NPC47191
0.7337 Intermediate Similarity NPC53139
0.7336 Intermediate Similarity NPC207239
0.733 Intermediate Similarity NPC146803
0.7327 Intermediate Similarity NPC99216
0.7327 Intermediate Similarity NPC280923
0.7327 Intermediate Similarity NPC478026
0.7317 Intermediate Similarity NPC471921
0.7317 Intermediate Similarity NPC312006
0.7317 Intermediate Similarity NPC292712
0.7317 Intermediate Similarity NPC471920
0.7317 Intermediate Similarity NPC474075
0.7317 Intermediate Similarity NPC129930
0.7317 Intermediate Similarity NPC20114
0.7317 Intermediate Similarity NPC114550
0.7317 Intermediate Similarity NPC471922
0.7311 Intermediate Similarity NPC469816
0.7311 Intermediate Similarity NPC469815
0.731 Intermediate Similarity NPC474621
0.731 Intermediate Similarity NPC474622
0.731 Intermediate Similarity NPC205172
0.731 Intermediate Similarity NPC209393
0.7308 Intermediate Similarity NPC161609
0.7308 Intermediate Similarity NPC275690
0.7302 Intermediate Similarity NPC133775
0.73 Intermediate Similarity NPC328093
0.7295 Intermediate Similarity NPC176246
0.7291 Intermediate Similarity NPC178851
0.729 Intermediate Similarity NPC314020
0.7286 Intermediate Similarity NPC29552
0.7286 Intermediate Similarity NPC177742
0.7286 Intermediate Similarity NPC231254
0.7282 Intermediate Similarity NPC309692
0.7277 Intermediate Similarity NPC48474
0.7273 Intermediate Similarity NPC208797
0.7273 Intermediate Similarity NPC315221
0.7273 Intermediate Similarity NPC53680
0.7268 Intermediate Similarity NPC478021
0.7264 Intermediate Similarity NPC132737

  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 NPC170101 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
0.8271 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.8134 Intermediate Similarity NPD7701 Phase 2
0.799 Intermediate Similarity NPD8320 Phase 1
0.799 Intermediate Similarity NPD8319 Approved
0.785 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.785 Intermediate Similarity NPD7783 Phase 2
0.7757 Intermediate Similarity NPD8151 Discontinued
0.7736 Intermediate Similarity NPD7870 Phase 2
0.7736 Intermediate Similarity NPD7871 Phase 2
0.7723 Intermediate Similarity NPD8313 Approved
0.7723 Intermediate Similarity NPD8312 Approved
0.7721 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7721 Intermediate Similarity NPD7874 Approved
0.7714 Intermediate Similarity NPD6779 Approved
0.7714 Intermediate Similarity NPD6776 Approved
0.7714 Intermediate Similarity NPD6780 Approved
0.7714 Intermediate Similarity NPD6781 Approved
0.7714 Intermediate Similarity NPD6782 Approved
0.7714 Intermediate Similarity NPD6778 Approved
0.7714 Intermediate Similarity NPD6777 Approved
0.7703 Intermediate Similarity NPD4420 Approved
0.7689 Intermediate Similarity NPD7696 Phase 3
0.7689 Intermediate Similarity NPD7697 Approved
0.7689 Intermediate Similarity NPD7698 Approved
0.7664 Intermediate Similarity NPD7584 Approved
0.7628 Intermediate Similarity NPD7585 Approved
0.76 Intermediate Similarity NPD8059 Phase 3
0.76 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7583 Intermediate Similarity NPD8285 Discontinued
0.7581 Intermediate Similarity NPD7583 Approved
0.7559 Intermediate Similarity NPD5005 Approved
0.7559 Intermediate Similarity NPD5006 Approved
0.7523 Intermediate Similarity NPD7801 Approved
0.75 Intermediate Similarity NPD3808 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7930 Approved
0.7477 Intermediate Similarity NPD6823 Phase 2
0.7476 Intermediate Similarity NPD6534 Approved
0.7476 Intermediate Similarity NPD6535 Approved
0.7467 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7454 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD7700 Phase 2
0.7453 Intermediate Similarity NPD7699 Phase 2
0.7442 Intermediate Similarity NPD7435 Discontinued
0.7429 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7429 Intermediate Similarity NPD6212 Phase 3
0.7429 Intermediate Similarity NPD6213 Phase 3
0.7415 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD7999 Approved
0.7354 Intermediate Similarity NPD8404 Phase 2
0.734 Intermediate Similarity NPD7177 Discontinued
0.7282 Intermediate Similarity NPD6559 Discontinued
0.7277 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD7565 Approved
0.7249 Intermediate Similarity NPD8491 Approved
0.7225 Intermediate Similarity NPD8366 Approved
0.7213 Intermediate Similarity NPD8461 Discontinued
0.7204 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD7235 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD8005 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6997 Phase 2
0.7182 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD7238 Clinical (unspecified phase)
0.7149 Intermediate Similarity NPD7907 Approved
0.7143 Intermediate Similarity NPD8469 Approved
0.7143 Intermediate Similarity NPD5711 Approved
0.7143 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5710 Approved
0.7109 Intermediate Similarity NPD8150 Discontinued
0.7107 Intermediate Similarity NPD8152 Approved
0.7107 Intermediate Similarity NPD8153 Approved
0.7097 Intermediate Similarity NPD7811 Phase 3
0.7097 Intermediate Similarity NPD7810 Phase 3
0.7053 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7046 Intermediate Similarity NPD7048 Phase 3
0.7037 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD4361 Phase 2
0.7035 Intermediate Similarity NPD5890 Approved
0.7035 Intermediate Similarity NPD5889 Approved
0.7032 Intermediate Similarity NPD2493 Approved
0.7032 Intermediate Similarity NPD2494 Approved
0.7032 Intermediate Similarity NPD3450 Approved
0.7032 Intermediate Similarity NPD3452 Approved
0.703 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD3226 Approved
0.7018 Intermediate Similarity NPD6874 Approved
0.7018 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD3818 Discontinued
0.7 Intermediate Similarity NPD6844 Discontinued
0.6987 Remote Similarity NPD4111 Phase 1
0.6987 Remote Similarity NPD4665 Approved
0.6982 Remote Similarity NPD8161 Suspended
0.6952 Remote Similarity NPD7039 Approved
0.6952 Remote Similarity NPD7038 Approved
0.6948 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6937 Remote Similarity NPD4583 Approved
0.6937 Remote Similarity NPD4582 Approved
0.6927 Remote Similarity NPD2973 Approved
0.6927 Remote Similarity NPD2975 Approved
0.6927 Remote Similarity NPD2974 Approved
0.692 Remote Similarity NPD6625 Approved
0.6912 Remote Similarity NPD4360 Phase 2
0.6912 Remote Similarity NPD4363 Phase 3
0.6907 Remote Similarity NPD8067 Phase 3
0.6903 Remote Similarity NPD5676 Approved
0.69 Remote Similarity NPD6585 Discontinued
0.6892 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6892 Remote Similarity NPD4004 Approved
0.6892 Remote Similarity NPD4002 Approved
0.689 Remote Similarity NPD3050 Clinical (unspecified phase)
0.689 Remote Similarity NPD7054 Approved
0.6884 Remote Similarity NPD8361 Approved
0.6884 Remote Similarity NPD8360 Approved
0.6883 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6878 Remote Similarity NPD4666 Phase 3
0.6878 Remote Similarity NPD7566 Clinical (unspecified phase)
0.686 Remote Similarity NPD5242 Approved
0.6857 Remote Similarity NPD7472 Approved
0.6857 Remote Similarity NPD7074 Phase 3
0.6847 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6847 Remote Similarity NPD3057 Approved
0.6845 Remote Similarity NPD6959 Discontinued
0.684 Remote Similarity NPD7808 Phase 3
0.684 Remote Similarity NPD36 Approved
0.684 Remote Similarity NPD5026 Approved
0.684 Remote Similarity NPD5034 Approved
0.684 Remote Similarity NPD5028 Approved
0.684 Remote Similarity NPD4955 Approved
0.684 Remote Similarity NPD4338 Clinical (unspecified phase)
0.684 Remote Similarity NPD4954 Approved
0.6833 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6833 Remote Similarity NPD4580 Approved
0.6833 Remote Similarity NPD5457 Discontinued
0.6829 Remote Similarity NPD5709 Phase 3
0.6827 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6827 Remote Similarity NPD4575 Clinical (unspecified phase)
0.6825 Remote Similarity NPD3823 Discontinued
0.6825 Remote Similarity NPD6797 Phase 2
0.6822 Remote Similarity NPD7654 Discontinued
0.6812 Remote Similarity NPD6232 Discontinued
0.681 Remote Similarity NPD5844 Phase 1
0.6806 Remote Similarity NPD8435 Approved
0.6798 Remote Similarity NPD8455 Phase 2
0.6798 Remote Similarity NPD7819 Suspended
0.6794 Remote Similarity NPD7473 Discontinued
0.6794 Remote Similarity NPD3446 Phase 1
0.6792 Remote Similarity NPD5030 Phase 2
0.6792 Remote Similarity NPD7251 Discontinued
0.6791 Remote Similarity NPD5037 Approved
0.6791 Remote Similarity NPD5038 Approved
0.6787 Remote Similarity NPD8492 Approved
0.6783 Remote Similarity NPD7047 Phase 3
0.6777 Remote Similarity NPD5441 Clinical (unspecified phase)
0.6774 Remote Similarity NPD2490 Approved
0.6774 Remote Similarity NPD2488 Approved
0.6771 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6771 Remote Similarity NPD8162 Phase 2
0.6771 Remote Similarity NPD3448 Approved
0.6771 Remote Similarity NPD2972 Approved
0.6771 Remote Similarity NPD3533 Approved
0.6771 Remote Similarity NPD2491 Approved
0.6766 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6761 Remote Similarity NPD8367 Approved
0.6759 Remote Similarity NPD7693 Approved
0.6759 Remote Similarity NPD7906 Approved
0.6757 Remote Similarity NPD4107 Approved
0.6746 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6744 Remote Similarity NPD5036 Approved
0.6737 Remote Similarity NPD7186 Phase 3
0.6733 Remote Similarity NPD4380 Phase 2
0.6731 Remote Similarity NPD6808 Phase 2
0.6725 Remote Similarity NPD7827 Phase 1
0.6718 Remote Similarity NPD2346 Discontinued
0.6713 Remote Similarity NPD8424 Clinical (unspecified phase)
0.67 Remote Similarity NPD6090 Discontinued
0.67 Remote Similarity NPD6385 Approved
0.67 Remote Similarity NPD6386 Approved
0.6699 Remote Similarity NPD7075 Discontinued
0.6698 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6697 Remote Similarity NPD8485 Approved
0.6696 Remote Similarity NPD6863 Phase 2
0.6696 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6683 Remote Similarity NPD2651 Approved
0.6683 Remote Similarity NPD5402 Approved
0.6683 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6683 Remote Similarity NPD2649 Approved
0.6682 Remote Similarity NPD7228 Approved
0.6682 Remote Similarity NPD3751 Discontinued
0.6667 Remote Similarity NPD7427 Discontinued
0.6667 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6166 Phase 2
0.6667 Remote Similarity NPD7296 Approved
0.6667 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5968 Phase 3
0.6652 Remote Similarity NPD4482 Phase 3
0.6652 Remote Similarity NPD7880 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