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Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC316228

*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
NPT20 Organism Candida albicans Candida albicans MIC > 64.0 ug.mL-1 PMID[499307]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans MIC > 64.0 ug.mL-1 PMID[499307]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans IC80 = 32.0 ug ml-1 PMID[499307]
NPT87 Organism Aspergillus fumigatus Aspergillus fumigatus MIC > 64.0 ug.mL-1 PMID[499307]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC > 64.0 ug.mL-1 PMID[499307]

☑ 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 NPC316228 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
0.8602 High Similarity NPC473291
0.8421 Intermediate Similarity NPC161855
0.8409 Intermediate Similarity NPC474776
0.8242 Intermediate Similarity NPC201046
0.8222 Intermediate Similarity NPC164393
0.8172 Intermediate Similarity NPC30515
0.8132 Intermediate Similarity NPC179659
0.8132 Intermediate Similarity NPC474765
0.8081 Intermediate Similarity NPC475945
0.8081 Intermediate Similarity NPC475871
0.8065 Intermediate Similarity NPC313670
0.8065 Intermediate Similarity NPC51004
0.8061 Intermediate Similarity NPC472753
0.8043 Intermediate Similarity NPC202672
0.8041 Intermediate Similarity NPC471144
0.8039 Intermediate Similarity NPC38154
0.8 Intermediate Similarity NPC472756
0.798 Intermediate Similarity NPC149371
0.798 Intermediate Similarity NPC474747
0.798 Intermediate Similarity NPC472754
0.7979 Intermediate Similarity NPC184463
0.7959 Intermediate Similarity NPC475949
0.7957 Intermediate Similarity NPC307411
0.7935 Intermediate Similarity NPC471738
0.7935 Intermediate Similarity NPC477959
0.7917 Intermediate Similarity NPC36954
0.7917 Intermediate Similarity NPC107476
0.7912 Intermediate Similarity NPC137033
0.79 Intermediate Similarity NPC4620
0.79 Intermediate Similarity NPC472755
0.7895 Intermediate Similarity NPC475912
0.7895 Intermediate Similarity NPC81419
0.7895 Intermediate Similarity NPC469645
0.7895 Intermediate Similarity NPC469692
0.7895 Intermediate Similarity NPC475302
0.7895 Intermediate Similarity NPC179746
0.7895 Intermediate Similarity NPC476300
0.7889 Intermediate Similarity NPC475989
0.7889 Intermediate Similarity NPC11620
0.7879 Intermediate Similarity NPC164598
0.7879 Intermediate Similarity NPC47880
0.7879 Intermediate Similarity NPC185141
0.7879 Intermediate Similarity NPC474339
0.7879 Intermediate Similarity NPC474742
0.7879 Intermediate Similarity NPC46998
0.7879 Intermediate Similarity NPC128733
0.7879 Intermediate Similarity NPC110443
0.7879 Intermediate Similarity NPC133907
0.7872 Intermediate Similarity NPC474761
0.7872 Intermediate Similarity NPC475879
0.7872 Intermediate Similarity NPC476004
0.7849 Intermediate Similarity NPC476803
0.7835 Intermediate Similarity NPC470883
0.7835 Intermediate Similarity NPC39859
0.7835 Intermediate Similarity NPC76862
0.7835 Intermediate Similarity NPC158416
0.7835 Intermediate Similarity NPC473859
0.7826 Intermediate Similarity NPC261721
0.7826 Intermediate Similarity NPC469910
0.7822 Intermediate Similarity NPC220964
0.7822 Intermediate Similarity NPC474741
0.7822 Intermediate Similarity NPC475676
0.7812 Intermediate Similarity NPC474035
0.7812 Intermediate Similarity NPC121825
0.7812 Intermediate Similarity NPC81386
0.781 Intermediate Similarity NPC66108
0.78 Intermediate Similarity NPC471148
0.7789 Intermediate Similarity NPC12172
0.7789 Intermediate Similarity NPC20713
0.7789 Intermediate Similarity NPC208886
0.7789 Intermediate Similarity NPC475972
0.7755 Intermediate Similarity NPC40812
0.7742 Intermediate Similarity NPC86005
0.7742 Intermediate Similarity NPC248602
0.7732 Intermediate Similarity NPC475659
0.7732 Intermediate Similarity NPC270013
0.7732 Intermediate Similarity NPC475900
0.7732 Intermediate Similarity NPC272050
0.7732 Intermediate Similarity NPC14961
0.7717 Intermediate Similarity NPC21469
0.7708 Intermediate Similarity NPC212486
0.77 Intermediate Similarity NPC201718
0.77 Intermediate Similarity NPC476270
0.7692 Intermediate Similarity NPC16488
0.7684 Intermediate Similarity NPC473619
0.7684 Intermediate Similarity NPC51653
0.7684 Intermediate Similarity NPC474232
0.7677 Intermediate Similarity NPC83895
0.7677 Intermediate Similarity NPC187761
0.767 Intermediate Similarity NPC324327
0.767 Intermediate Similarity NPC474421
0.767 Intermediate Similarity NPC326994
0.767 Intermediate Similarity NPC194620
0.767 Intermediate Similarity NPC477513
0.767 Intermediate Similarity NPC72813
0.7667 Intermediate Similarity NPC474894
0.7667 Intermediate Similarity NPC112868
0.766 Intermediate Similarity NPC473715
0.766 Intermediate Similarity NPC474471
0.766 Intermediate Similarity NPC153805
0.766 Intermediate Similarity NPC227379
0.7653 Intermediate Similarity NPC476009
0.7653 Intermediate Similarity NPC477921
0.7653 Intermediate Similarity NPC21302
0.7653 Intermediate Similarity NPC11396
0.7653 Intermediate Similarity NPC476315
0.7647 Intermediate Similarity NPC100487
0.7634 Intermediate Similarity NPC316426
0.7634 Intermediate Similarity NPC116575
0.7634 Intermediate Similarity NPC122502
0.7634 Intermediate Similarity NPC469483
0.7634 Intermediate Similarity NPC315395
0.7624 Intermediate Similarity NPC474709
0.7624 Intermediate Similarity NPC324017
0.7624 Intermediate Similarity NPC303653
0.7624 Intermediate Similarity NPC189609
0.7624 Intermediate Similarity NPC291500
0.7624 Intermediate Similarity NPC140591
0.7624 Intermediate Similarity NPC197835
0.7624 Intermediate Similarity NPC320019
0.7609 Intermediate Similarity NPC243618
0.7609 Intermediate Similarity NPC70424
0.7609 Intermediate Similarity NPC9868
0.7609 Intermediate Similarity NPC158756
0.7604 Intermediate Similarity NPC329952
0.7604 Intermediate Similarity NPC473321
0.76 Intermediate Similarity NPC288876
0.7596 Intermediate Similarity NPC474664
0.7596 Intermediate Similarity NPC233379
0.7596 Intermediate Similarity NPC14862
0.7596 Intermediate Similarity NPC327286
0.7596 Intermediate Similarity NPC169888
0.7596 Intermediate Similarity NPC55972
0.7579 Intermediate Similarity NPC474032
0.7576 Intermediate Similarity NPC134454
0.7576 Intermediate Similarity NPC239895
0.7576 Intermediate Similarity NPC17326
0.7573 Intermediate Similarity NPC16313
0.7573 Intermediate Similarity NPC9303
0.7573 Intermediate Similarity NPC179891
0.7553 Intermediate Similarity NPC472007
0.7551 Intermediate Similarity NPC471142
0.7551 Intermediate Similarity NPC477922
0.7549 Intermediate Similarity NPC475873
0.7549 Intermediate Similarity NPC69171
0.7549 Intermediate Similarity NPC472747
0.7549 Intermediate Similarity NPC474165
0.7549 Intermediate Similarity NPC472750
0.7547 Intermediate Similarity NPC317107
0.7527 Intermediate Similarity NPC261380
0.7527 Intermediate Similarity NPC470755
0.7527 Intermediate Similarity NPC99395
0.7527 Intermediate Similarity NPC197903
0.7526 Intermediate Similarity NPC273579
0.7526 Intermediate Similarity NPC478036
0.7526 Intermediate Similarity NPC476049
0.7526 Intermediate Similarity NPC478037
0.7526 Intermediate Similarity NPC288240
0.7526 Intermediate Similarity NPC162205
0.7526 Intermediate Similarity NPC295204
0.7525 Intermediate Similarity NPC15993
0.7524 Intermediate Similarity NPC475922
0.7524 Intermediate Similarity NPC42662
0.7524 Intermediate Similarity NPC15218
0.7523 Intermediate Similarity NPC471145
0.75 Intermediate Similarity NPC469853
0.75 Intermediate Similarity NPC318468
0.75 Intermediate Similarity NPC179394
0.75 Intermediate Similarity NPC71533
0.75 Intermediate Similarity NPC144133
0.75 Intermediate Similarity NPC69469
0.75 Intermediate Similarity NPC255592
0.75 Intermediate Similarity NPC250315
0.75 Intermediate Similarity NPC261377
0.75 Intermediate Similarity NPC308567
0.75 Intermediate Similarity NPC300584
0.75 Intermediate Similarity NPC473448
0.75 Intermediate Similarity NPC26617
0.75 Intermediate Similarity NPC106510
0.75 Intermediate Similarity NPC170377
0.75 Intermediate Similarity NPC274075
0.75 Intermediate Similarity NPC266514
0.75 Intermediate Similarity NPC471399
0.75 Intermediate Similarity NPC475855
0.7477 Intermediate Similarity NPC123855
0.7477 Intermediate Similarity NPC317687
0.7477 Intermediate Similarity NPC76550
0.7476 Intermediate Similarity NPC203659
0.7476 Intermediate Similarity NPC472748
0.7475 Intermediate Similarity NPC230800
0.7474 Intermediate Similarity NPC472008
0.7474 Intermediate Similarity NPC177629
0.7474 Intermediate Similarity NPC476805
0.7474 Intermediate Similarity NPC58219
0.7474 Intermediate Similarity NPC281516
0.7474 Intermediate Similarity NPC475819
0.7473 Intermediate Similarity NPC52861
0.7473 Intermediate Similarity NPC475481
0.7473 Intermediate Similarity NPC275766
0.7473 Intermediate Similarity NPC79277

  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 NPC316228 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
0.8172 Intermediate Similarity NPD7983 Approved
0.7684 Intermediate Similarity NPD6698 Approved
0.7684 Intermediate Similarity NPD46 Approved
0.75 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD5778 Approved
0.7347 Intermediate Similarity NPD5779 Approved
0.732 Intermediate Similarity NPD7838 Discovery
0.729 Intermediate Similarity NPD6371 Approved
0.7283 Intermediate Similarity NPD5369 Approved
0.7263 Intermediate Similarity NPD5786 Approved
0.7204 Intermediate Similarity NPD4269 Approved
0.7204 Intermediate Similarity NPD4270 Approved
0.7157 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD5785 Approved
0.7129 Intermediate Similarity NPD7839 Suspended
0.7064 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD6101 Approved
0.703 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.6989 Remote Similarity NPD4252 Approved
0.6979 Remote Similarity NPD5363 Approved
0.6957 Remote Similarity NPD8513 Phase 3
0.6957 Remote Similarity NPD8516 Approved
0.6957 Remote Similarity NPD8515 Approved
0.6957 Remote Similarity NPD8517 Approved
0.6947 Remote Similarity NPD7154 Phase 3
0.69 Remote Similarity NPD6411 Approved
0.6842 Remote Similarity NPD6435 Approved
0.681 Remote Similarity NPD8444 Approved
0.6804 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6804 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6789 Remote Similarity NPD5345 Clinical (unspecified phase)
0.6771 Remote Similarity NPD6110 Phase 1
0.6771 Remote Similarity NPD5362 Discontinued
0.6765 Remote Similarity NPD5282 Discontinued
0.6667 Remote Similarity NPD8074 Phase 3
0.6667 Remote Similarity NPD4800 Clinical (unspecified phase)
0.6632 Remote Similarity NPD4822 Approved
0.6632 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6632 Remote Similarity NPD4819 Approved
0.6632 Remote Similarity NPD4821 Approved
0.6632 Remote Similarity NPD4820 Approved
0.6632 Remote Similarity NPD5368 Approved
0.663 Remote Similarity NPD8039 Approved
0.6628 Remote Similarity NPD3197 Phase 1
0.6596 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6591 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6583 Remote Similarity NPD8451 Approved
0.6569 Remote Similarity NPD7637 Suspended
0.6535 Remote Similarity NPD5370 Suspended
0.6529 Remote Similarity NPD8448 Approved
0.6509 Remote Similarity NPD4225 Approved
0.65 Remote Similarity NPD4251 Approved
0.65 Remote Similarity NPD4250 Approved
0.6495 Remote Similarity NPD5209 Approved
0.6489 Remote Similarity NPD4756 Discovery
0.6486 Remote Similarity NPD6686 Approved
0.6466 Remote Similarity NPD7115 Discovery
0.646 Remote Similarity NPD2204 Approved
0.6446 Remote Similarity NPD8273 Phase 1
0.6421 Remote Similarity NPD4268 Approved
0.6421 Remote Similarity NPD4271 Approved
0.6417 Remote Similarity NPD7829 Approved
0.6417 Remote Similarity NPD7642 Approved
0.6417 Remote Similarity NPD7830 Approved
0.6408 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6404 Remote Similarity NPD6053 Discontinued
0.64 Remote Similarity NPD4249 Approved
0.6389 Remote Similarity NPD5344 Discontinued
0.6373 Remote Similarity NPD1695 Approved
0.6371 Remote Similarity NPD8390 Approved
0.6371 Remote Similarity NPD8392 Approved
0.6371 Remote Similarity NPD8391 Approved
0.6364 Remote Similarity NPD8340 Approved
0.6364 Remote Similarity NPD8342 Approved
0.6364 Remote Similarity NPD8299 Approved
0.6364 Remote Similarity NPD8341 Approved
0.6346 Remote Similarity NPD6399 Phase 3
0.6328 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6648 Approved
0.6279 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7641 Discontinued
0.6263 Remote Similarity NPD5331 Approved
0.6263 Remote Similarity NPD5332 Approved
0.6224 Remote Similarity NPD4790 Discontinued
0.6204 Remote Similarity NPD7638 Approved
0.619 Remote Similarity NPD7260 Phase 2
0.6186 Remote Similarity NPD7500 Approved
0.618 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6167 Remote Similarity NPD6319 Approved
0.6161 Remote Similarity NPD7128 Approved
0.6161 Remote Similarity NPD5739 Approved
0.6161 Remote Similarity NPD6675 Approved
0.6161 Remote Similarity NPD6402 Approved
0.6148 Remote Similarity NPD8328 Phase 3
0.6147 Remote Similarity NPD7639 Approved
0.6147 Remote Similarity NPD7640 Approved
0.614 Remote Similarity NPD6373 Approved
0.614 Remote Similarity NPD6372 Approved
0.6122 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6116 Remote Similarity NPD6921 Approved
0.6111 Remote Similarity NPD6083 Phase 2
0.6111 Remote Similarity NPD6084 Phase 2
0.6111 Remote Similarity NPD7331 Phase 2
0.6078 Remote Similarity NPD6422 Discontinued
0.6068 Remote Similarity NPD4632 Approved
0.6053 Remote Similarity NPD6881 Approved
0.6053 Remote Similarity NPD6899 Approved
0.6053 Remote Similarity NPD7320 Approved
0.605 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6650 Approved
0.6034 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6649 Approved
0.6032 Remote Similarity NPD7319 Approved
0.6019 Remote Similarity NPD4792 Clinical (unspecified phase)
0.6 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6 Remote Similarity NPD8387 Clinical (unspecified phase)
0.5984 Remote Similarity NPD8274 Clinical (unspecified phase)
0.5983 Remote Similarity NPD8297 Approved
0.598 Remote Similarity NPD1694 Approved
0.5968 Remote Similarity NPD7492 Approved
0.5965 Remote Similarity NPD5701 Approved
0.5965 Remote Similarity NPD5697 Approved
0.5963 Remote Similarity NPD7902 Approved
0.5948 Remote Similarity NPD7102 Approved
0.5948 Remote Similarity NPD6421 Discontinued
0.5948 Remote Similarity NPD7290 Approved
0.5948 Remote Similarity NPD6883 Approved
0.5948 Remote Similarity NPD2067 Discontinued
0.5935 Remote Similarity NPD8080 Discontinued
0.5926 Remote Similarity NPD5695 Phase 3
0.5923 Remote Similarity NPD8415 Approved
0.5922 Remote Similarity NPD5279 Phase 3
0.592 Remote Similarity NPD6616 Approved
0.592 Remote Similarity NPD7507 Approved
0.5913 Remote Similarity NPD6011 Approved
0.5909 Remote Similarity NPD5696 Approved
0.5905 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5902 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5902 Remote Similarity NPD6059 Approved
0.5902 Remote Similarity NPD6054 Approved
0.5897 Remote Similarity NPD6869 Approved
0.5897 Remote Similarity NPD8130 Phase 1
0.5897 Remote Similarity NPD6847 Approved
0.5897 Remote Similarity NPD6617 Approved
0.5897 Remote Similarity NPD6401 Clinical (unspecified phase)
0.5891 Remote Similarity NPD6845 Suspended
0.5889 Remote Similarity NPD7909 Approved
0.5882 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5882 Remote Similarity NPD6400 Clinical (unspecified phase)
0.5877 Remote Similarity NPD5048 Discontinued
0.5873 Remote Similarity NPD7078 Approved
0.5873 Remote Similarity NPD8293 Discontinued
0.5865 Remote Similarity NPD7524 Approved
0.5862 Remote Similarity NPD6014 Approved
0.5862 Remote Similarity NPD6012 Approved
0.5862 Remote Similarity NPD6013 Approved
0.5862 Remote Similarity NPD6109 Phase 1
0.5847 Remote Similarity NPD6882 Approved
0.5833 Remote Similarity NPD7748 Approved
0.5833 Remote Similarity NPD2629 Approved
0.5827 Remote Similarity NPD7736 Approved
0.5826 Remote Similarity NPD6412 Phase 2
0.5825 Remote Similarity NPD1696 Phase 3
0.5824 Remote Similarity NPD7341 Phase 2
0.5812 Remote Similarity NPD5955 Clinical (unspecified phase)
0.5812 Remote Similarity NPD4634 Approved
0.581 Remote Similarity NPD5737 Approved
0.581 Remote Similarity NPD6672 Approved
0.5806 Remote Similarity NPD6370 Approved
0.5794 Remote Similarity NPD5284 Approved
0.5794 Remote Similarity NPD5281 Approved
0.5794 Remote Similarity NPD5693 Phase 1
0.5794 Remote Similarity NPD6050 Approved
0.5794 Remote Similarity NPD7515 Phase 2
0.5785 Remote Similarity NPD8137 Clinical (unspecified phase)
0.5785 Remote Similarity NPD6009 Approved
0.5784 Remote Similarity NPD6695 Phase 3
0.5761 Remote Similarity NPD3704 Approved
0.576 Remote Similarity NPD7604 Phase 2
0.5758 Remote Similarity NPD3732 Approved
0.5739 Remote Similarity NPD6008 Approved
0.5728 Remote Similarity NPD4786 Approved
0.5726 Remote Similarity NPD6016 Approved
0.5726 Remote Similarity NPD5983 Phase 2
0.5726 Remote Similarity NPD8132 Clinical (unspecified phase)
0.5726 Remote Similarity NPD6015 Approved
0.5726 Remote Similarity NPD6413 Approved
0.5714 Remote Similarity NPD6933 Approved
0.5714 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6647 Phase 2
0.5701 Remote Similarity NPD5692 Phase 3
0.5688 Remote Similarity NPD7900 Approved
0.5688 Remote Similarity NPD7901 Clinical (unspecified phase)
0.5686 Remote Similarity NPD3667 Approved
0.568 Remote Similarity NPD5988 Approved
0.5676 Remote Similarity NPD4755 Approved
0.5669 Remote Similarity NPD6336 Discontinued
0.5667 Remote Similarity NPD8133 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