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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC225381

*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
NPT168 Cell Line P388 Mus musculus ED50 = 0.022 ug ml-1 PMID[521338]
NPT91 Cell Line KB Homo sapiens ED50 = 0.3 ug ml-1 PMID[521338]

☑ 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 NPC225381 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
0.8589 High Similarity NPC72291
0.8393 Intermediate Similarity NPC310894
0.779 Intermediate Similarity NPC295287
0.7654 Intermediate Similarity NPC314113
0.7619 Intermediate Similarity NPC184161
0.7595 Intermediate Similarity NPC313466
0.7528 Intermediate Similarity NPC168153
0.7516 Intermediate Similarity NPC101372
0.75 Intermediate Similarity NPC291359
0.7486 Intermediate Similarity NPC19555
0.7472 Intermediate Similarity NPC95412
0.7458 Intermediate Similarity NPC83241
0.7386 Intermediate Similarity NPC238430
0.7303 Intermediate Similarity NPC257354
0.7273 Intermediate Similarity NPC292143
0.7273 Intermediate Similarity NPC139506
0.7209 Intermediate Similarity NPC219383
0.7177 Intermediate Similarity NPC227033
0.7151 Intermediate Similarity NPC477391
0.7135 Intermediate Similarity NPC204179
0.7086 Intermediate Similarity NPC10730
0.7086 Intermediate Similarity NPC10875
0.7065 Intermediate Similarity NPC126515
0.7065 Intermediate Similarity NPC274002
0.7065 Intermediate Similarity NPC472331
0.7048 Intermediate Similarity NPC166667
0.7016 Intermediate Similarity NPC294244
0.7005 Intermediate Similarity NPC477392
0.7005 Intermediate Similarity NPC315934
0.6984 Remote Similarity NPC180253
0.6984 Remote Similarity NPC219170
0.6966 Remote Similarity NPC235628
0.6966 Remote Similarity NPC306366
0.6952 Remote Similarity NPC192939
0.6952 Remote Similarity NPC215747
0.6952 Remote Similarity NPC272375
0.6936 Remote Similarity NPC476743
0.6911 Remote Similarity NPC112676
0.6911 Remote Similarity NPC296742
0.6904 Remote Similarity NPC472330
0.6904 Remote Similarity NPC472329
0.6898 Remote Similarity NPC260118
0.6897 Remote Similarity NPC476744
0.6878 Remote Similarity NPC276060
0.6878 Remote Similarity NPC28425
0.6878 Remote Similarity NPC313886
0.6859 Remote Similarity NPC22928
0.6859 Remote Similarity NPC224293
0.6856 Remote Similarity NPC29472
0.6845 Remote Similarity NPC265383
0.6834 Remote Similarity NPC159101
0.6825 Remote Similarity NPC119579
0.6818 Remote Similarity NPC476742
0.6806 Remote Similarity NPC69213
0.6791 Remote Similarity NPC316161
0.679 Remote Similarity NPC325013
0.6786 Remote Similarity NPC64205
0.678 Remote Similarity NPC476741
0.6772 Remote Similarity NPC311936
0.6755 Remote Similarity NPC115343
0.6755 Remote Similarity NPC1291
0.6749 Remote Similarity NPC168250
0.6746 Remote Similarity NPC126637
0.6745 Remote Similarity NPC200888
0.6742 Remote Similarity NPC275027
0.6738 Remote Similarity NPC228040
0.6738 Remote Similarity NPC9475
0.67 Remote Similarity NPC66815
0.6699 Remote Similarity NPC108826
0.6685 Remote Similarity NPC231862
0.6684 Remote Similarity NPC475794
0.6667 Remote Similarity NPC70549
0.6667 Remote Similarity NPC274268
0.6649 Remote Similarity NPC474607
0.6649 Remote Similarity NPC320394
0.6649 Remote Similarity NPC198741
0.6649 Remote Similarity NPC110374
0.6649 Remote Similarity NPC289743
0.6648 Remote Similarity NPC57105
0.663 Remote Similarity NPC314861
0.6616 Remote Similarity NPC472191
0.6615 Remote Similarity NPC474650
0.6613 Remote Similarity NPC304846
0.6611 Remote Similarity NPC112766
0.6598 Remote Similarity NPC474661
0.6598 Remote Similarity NPC475919
0.6598 Remote Similarity NPC217294
0.6596 Remote Similarity NPC477115
0.6593 Remote Similarity NPC156348
0.6591 Remote Similarity NPC315829
0.6582 Remote Similarity NPC222982
0.6579 Remote Similarity NPC98416
0.6578 Remote Similarity NPC182257
0.6576 Remote Similarity NPC70172
0.6557 Remote Similarity NPC329837
0.6552 Remote Similarity NPC473422
0.6546 Remote Similarity NPC469830
0.6543 Remote Similarity NPC474953
0.6541 Remote Similarity NPC127362
0.6533 Remote Similarity NPC272706
0.6532 Remote Similarity NPC477837
0.6532 Remote Similarity NPC469360
0.6532 Remote Similarity NPC477838
0.6531 Remote Similarity NPC28510
0.6531 Remote Similarity NPC70340
0.6529 Remote Similarity NPC218530
0.6524 Remote Similarity NPC314552
0.6505 Remote Similarity NPC54125
0.6505 Remote Similarity NPC89199
0.65 Remote Similarity NPC474560
0.6492 Remote Similarity NPC283999
0.649 Remote Similarity NPC477827
0.649 Remote Similarity NPC477826
0.649 Remote Similarity NPC203168
0.6481 Remote Similarity NPC160120
0.6481 Remote Similarity NPC17388
0.6481 Remote Similarity NPC53596
0.6481 Remote Similarity NPC289330
0.6481 Remote Similarity NPC471308
0.6477 Remote Similarity NPC62069
0.6474 Remote Similarity NPC9336
0.6474 Remote Similarity NPC197921
0.6473 Remote Similarity NPC219664
0.6471 Remote Similarity NPC285078
0.6471 Remote Similarity NPC313737
0.6471 Remote Similarity NPC6854
0.6467 Remote Similarity NPC475983
0.6467 Remote Similarity NPC69360
0.6465 Remote Similarity NPC78284
0.6458 Remote Similarity NPC314025
0.6453 Remote Similarity NPC311357
0.645 Remote Similarity NPC314948
0.6448 Remote Similarity NPC37205
0.6448 Remote Similarity NPC160931
0.6447 Remote Similarity NPC470483
0.6443 Remote Similarity NPC42591
0.6441 Remote Similarity NPC473769
0.6437 Remote Similarity NPC91953
0.6425 Remote Similarity NPC98197
0.642 Remote Similarity NPC178466
0.642 Remote Similarity NPC63628
0.6412 Remote Similarity NPC93882
0.6412 Remote Similarity NPC130595
0.641 Remote Similarity NPC255721
0.6404 Remote Similarity NPC317567
0.64 Remote Similarity NPC195814
0.6398 Remote Similarity NPC15506
0.6395 Remote Similarity NPC264956
0.6392 Remote Similarity NPC469829
0.6392 Remote Similarity NPC315913
0.6391 Remote Similarity NPC97326
0.6385 Remote Similarity NPC148409
0.6383 Remote Similarity NPC90984
0.6382 Remote Similarity NPC470485
0.6382 Remote Similarity NPC79293
0.6382 Remote Similarity NPC279401
0.6379 Remote Similarity NPC299583
0.6377 Remote Similarity NPC317709
0.6377 Remote Similarity NPC329329
0.6375 Remote Similarity NPC232165
0.6369 Remote Similarity NPC477839
0.6368 Remote Similarity NPC477828
0.6368 Remote Similarity NPC478049
0.6364 Remote Similarity NPC469390
0.6364 Remote Similarity NPC471314
0.6364 Remote Similarity NPC471315
0.6359 Remote Similarity NPC132751
0.6359 Remote Similarity NPC476194
0.6354 Remote Similarity NPC474815
0.6353 Remote Similarity NPC255550
0.6353 Remote Similarity NPC308885
0.6346 Remote Similarity NPC477825
0.634 Remote Similarity NPC314656
0.634 Remote Similarity NPC314213
0.6339 Remote Similarity NPC212699
0.6339 Remote Similarity NPC207675
0.6335 Remote Similarity NPC473432
0.6335 Remote Similarity NPC231371
0.6335 Remote Similarity NPC194724
0.6331 Remote Similarity NPC40377
0.6328 Remote Similarity NPC323798
0.6327 Remote Similarity NPC288854
0.6322 Remote Similarity NPC160607
0.6322 Remote Similarity NPC204848
0.6322 Remote Similarity NPC312770
0.6322 Remote Similarity NPC475628
0.6322 Remote Similarity NPC41473
0.6322 Remote Similarity NPC14600
0.6321 Remote Similarity NPC471531
0.6319 Remote Similarity NPC121866
0.6316 Remote Similarity NPC474366
0.6313 Remote Similarity NPC474059
0.6311 Remote Similarity NPC164374
0.6311 Remote Similarity NPC137929
0.6311 Remote Similarity NPC470484
0.631 Remote Similarity NPC112596
0.6303 Remote Similarity NPC474594
0.6302 Remote Similarity NPC474051
0.6302 Remote Similarity NPC2314
0.6296 Remote Similarity NPC68328

  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 NPC225381 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
0.8457 Intermediate Similarity NPD7629 Clinical (unspecified phase)
0.8457 Intermediate Similarity NPD7628 Phase 3
0.8457 Intermediate Similarity NPD7630 Phase 3
0.7688 Intermediate Similarity NPD4604 Approved
0.7688 Intermediate Similarity NPD4605 Approved
0.7386 Intermediate Similarity NPD7129 Suspended
0.7249 Intermediate Similarity NPD7125 Discontinued
0.7207 Intermediate Similarity NPD4606 Clinical (unspecified phase)
0.7177 Intermediate Similarity NPD8067 Phase 3
0.7167 Intermediate Similarity NPD2216 Approved
0.7167 Intermediate Similarity NPD2215 Approved
0.7159 Intermediate Similarity NPD3556 Approved
0.7159 Intermediate Similarity NPD3558 Approved
0.7159 Intermediate Similarity NPD3559 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD3557 Approved
0.7159 Intermediate Similarity NPD3560 Approved
0.712 Intermediate Similarity NPD6184 Discontinued
0.7079 Intermediate Similarity NPD3453 Discontinued
0.7012 Intermediate Similarity NPD840 Approved
0.7012 Intermediate Similarity NPD839 Approved
0.7006 Intermediate Similarity NPD5788 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2845 Phase 2
0.7 Intermediate Similarity NPD2843 Phase 2
0.6983 Remote Similarity NPD7975 Clinical (unspecified phase)
0.6932 Remote Similarity NPD5617 Suspended
0.6932 Remote Similarity NPD3296 Phase 1
0.6893 Remote Similarity NPD980 Clinical (unspecified phase)
0.6885 Remote Similarity NPD4083 Discontinued
0.6836 Remote Similarity NPD3684 Discontinued
0.6804 Remote Similarity NPD5984 Phase 2
0.6798 Remote Similarity NPD3778 Approved
0.6789 Remote Similarity NPD6045 Phase 3
0.6738 Remote Similarity NPD5560 Clinical (unspecified phase)
0.6727 Remote Similarity NPD596 Approved
0.6727 Remote Similarity NPD600 Approved
0.6722 Remote Similarity NPD6283 Phase 2
0.6718 Remote Similarity NPD5150 Phase 2
0.6705 Remote Similarity NPD9509 Clinical (unspecified phase)
0.6684 Remote Similarity NPD7883 Discontinued
0.6667 Remote Similarity NPD4740 Approved
0.665 Remote Similarity NPD8249 Clinical (unspecified phase)
0.6649 Remote Similarity NPD5895 Clinical (unspecified phase)
0.6632 Remote Similarity NPD4951 Discontinued
0.6629 Remote Similarity NPD950 Clinical (unspecified phase)
0.6611 Remote Similarity NPD2672 Discontinued
0.661 Remote Similarity NPD52 Approved
0.661 Remote Similarity NPD7526 Approved
0.661 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6583 Remote Similarity NPD4668 Phase 2
0.6541 Remote Similarity NPD1411 Approved
0.6541 Remote Similarity NPD1413 Approved
0.6541 Remote Similarity NPD1414 Approved
0.6538 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6524 Remote Similarity NPD5164 Discontinued
0.6515 Remote Similarity NPD4771 Phase 2
0.6513 Remote Similarity NPD1898 Discontinued
0.6513 Remote Similarity NPD3398 Discontinued
0.651 Remote Similarity NPD1381 Clinical (unspecified phase)
0.651 Remote Similarity NPD2802 Phase 3
0.6494 Remote Similarity NPD7153 Discontinued
0.6484 Remote Similarity NPD3812 Clinical (unspecified phase)
0.6468 Remote Similarity NPD2175 Phase 3
0.6468 Remote Similarity NPD2177 Approved
0.6468 Remote Similarity NPD2176 Approved
0.6464 Remote Similarity NPD4675 Approved
0.6464 Remote Similarity NPD3538 Suspended
0.6464 Remote Similarity NPD4678 Approved
0.6461 Remote Similarity NPD4123 Phase 3
0.6461 Remote Similarity NPD681 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6104 Discontinued
0.645 Remote Similarity NPD5652 Approved
0.645 Remote Similarity NPD5650 Approved
0.645 Remote Similarity NPD5651 Approved
0.6444 Remote Similarity NPD4003 Phase 3
0.6442 Remote Similarity NPD4502 Phase 2
0.644 Remote Similarity NPD7479 Phase 2
0.6436 Remote Similarity NPD2339 Phase 3
0.6425 Remote Similarity NPD4012 Approved
0.6421 Remote Similarity NPD7493 Clinical (unspecified phase)
0.6415 Remote Similarity NPD8109 Clinical (unspecified phase)
0.6414 Remote Similarity NPD3963 Phase 1
0.6412 Remote Similarity NPD2674 Phase 3
0.641 Remote Similarity NPD3153 Approved
0.641 Remote Similarity NPD3154 Approved
0.6408 Remote Similarity NPD6296 Discontinued
0.6406 Remote Similarity NPD2168 Clinical (unspecified phase)
0.6406 Remote Similarity NPD2167 Clinical (unspecified phase)
0.6406 Remote Similarity NPD2169 Clinical (unspecified phase)
0.6404 Remote Similarity NPD8367 Approved
0.6395 Remote Similarity NPD1772 Clinical (unspecified phase)
0.6389 Remote Similarity NPD711 Discontinued
0.6368 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6368 Remote Similarity NPD6034 Phase 2
0.6364 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6359 Remote Similarity NPD5772 Approved
0.6359 Remote Similarity NPD5773 Approved
0.6354 Remote Similarity NPD2883 Discontinued
0.6354 Remote Similarity NPD1716 Phase 3
0.6353 Remote Similarity NPD3144 Approved
0.6353 Remote Similarity NPD3145 Approved
0.635 Remote Similarity NPD4523 Approved
0.6348 Remote Similarity NPD1305 Clinical (unspecified phase)
0.634 Remote Similarity NPD2166 Phase 3
0.6339 Remote Similarity NPD6072 Discontinued
0.6337 Remote Similarity NPD6877 Discontinued
0.6335 Remote Similarity NPD4354 Approved
0.6332 Remote Similarity NPD3634 Approved
0.6332 Remote Similarity NPD3633 Approved
0.6328 Remote Similarity NPD5819 Phase 2
0.6324 Remote Similarity NPD2358 Clinical (unspecified phase)
0.6322 Remote Similarity NPD204 Clinical (unspecified phase)
0.6321 Remote Similarity NPD1717 Clinical (unspecified phase)
0.6318 Remote Similarity NPD5582 Discontinued
0.6311 Remote Similarity NPD6644 Discontinued
0.6309 Remote Similarity NPD8461 Discontinued
0.6305 Remote Similarity NPD6874 Approved
0.6305 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6294 Remote Similarity NPD3120 Approved
0.6294 Remote Similarity NPD3119 Phase 1
0.6293 Remote Similarity NPD8492 Approved
0.6292 Remote Similarity NPD302 Approved
0.6292 Remote Similarity NPD3692 Discontinued
0.6287 Remote Similarity NPD5872 Discontinued
0.6283 Remote Similarity NPD5602 Clinical (unspecified phase)
0.6283 Remote Similarity NPD5938 Phase 3
0.6281 Remote Similarity NPD5641 Discontinued
0.628 Remote Similarity NPD6905 Phase 2
0.628 Remote Similarity NPD6807 Phase 3
0.6277 Remote Similarity NPD1850 Phase 3
0.6273 Remote Similarity NPD9342 Approved
0.6264 Remote Similarity NPD3553 Approved
0.6264 Remote Similarity NPD3552 Approved
0.6264 Remote Similarity NPD3554 Approved
0.6264 Remote Similarity NPD3555 Approved
0.6263 Remote Similarity NPD4113 Discontinued
0.6257 Remote Similarity NPD4055 Discovery
0.625 Remote Similarity NPD7263 Phase 2
0.625 Remote Similarity NPD1375 Discontinued
0.625 Remote Similarity NPD3237 Clinical (unspecified phase)
0.625 Remote Similarity NPD2029 Clinical (unspecified phase)
0.625 Remote Similarity NPD2789 Approved
0.625 Remote Similarity NPD3601 Discontinued
0.625 Remote Similarity NPD6290 Phase 2
0.625 Remote Similarity NPD2579 Approved
0.625 Remote Similarity NPD3236 Phase 3
0.6244 Remote Similarity NPD5565 Discontinued
0.6244 Remote Similarity NPD7476 Discontinued
0.6243 Remote Similarity NPD2821 Approved
0.6243 Remote Similarity NPD6090 Discontinued
0.6238 Remote Similarity NPD2804 Phase 1
0.6237 Remote Similarity NPD7007 Discovery
0.6232 Remote Similarity NPD1294 Discontinued
0.6231 Remote Similarity NPD5928 Phase 1
0.6231 Remote Similarity NPD3408 Clinical (unspecified phase)
0.623 Remote Similarity NPD6607 Clinical (unspecified phase)
0.623 Remote Similarity NPD4005 Discontinued
0.623 Remote Similarity NPD5811 Approved
0.6228 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6225 Remote Similarity NPD2151 Approved
0.6225 Remote Similarity NPD5609 Approved
0.6225 Remote Similarity NPD5608 Approved
0.6223 Remote Similarity NPD4796 Discontinued
0.6222 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6221 Remote Similarity NPD7477 Discontinued
0.6216 Remote Similarity NPD1769 Discontinued
0.6212 Remote Similarity NPD6793 Clinical (unspecified phase)
0.6212 Remote Similarity NPD3065 Discontinued
0.6211 Remote Similarity NPD9618 Approved
0.6211 Remote Similarity NPD5847 Phase 1
0.6211 Remote Similarity NPD9614 Approved
0.6209 Remote Similarity NPD4206 Approved
0.6207 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6205 Remote Similarity NPD7149 Clinical (unspecified phase)
0.6201 Remote Similarity NPD1835 Phase 1
0.6198 Remote Similarity NPD2525 Clinical (unspecified phase)
0.6197 Remote Similarity NPD8244 Phase 2
0.619 Remote Similarity NPD2162 Clinical (unspecified phase)
0.6188 Remote Similarity NPD3158 Phase 1
0.6188 Remote Similarity NPD3157 Approved
0.6188 Remote Similarity NPD4739 Approved
0.6188 Remote Similarity NPD6625 Approved
0.6188 Remote Similarity NPD7256 Discontinued
0.6185 Remote Similarity NPD2238 Phase 2
0.6183 Remote Similarity NPD2977 Approved
0.6183 Remote Similarity NPD7089 Clinical (unspecified phase)
0.6183 Remote Similarity NPD2978 Approved
0.6181 Remote Similarity NPD5800 Discontinued
0.6181 Remote Similarity NPD2666 Approved
0.6173 Remote Similarity NPD1361 Discontinued
0.6171 Remote Similarity NPD696 Discontinued
0.6162 Remote Similarity NPD3316 Clinical (unspecified phase)
0.6158 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6158 Remote Similarity NPD2681 Approved
0.6158 Remote Similarity NPD4986 Clinical (unspecified phase)
0.6158 Remote Similarity NPD2247 Approved
0.6158 Remote Similarity NPD7978 Discontinued
0.6158 Remote Similarity NPD2680 Approved
0.6158 Remote Similarity NPD2249 Approved
0.6157 Remote Similarity NPD2899 Discontinued
0.615 Remote Similarity NPD4258 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