Structure

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: NPC155429

*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
NPT4740 Individual Protein Peptidyl-glycine alpha-amidating monooxygenase Homo sapiens Ki = 96.0 nM PMID[570942]
NPT4150 Organism Xanthomonas vesicatoria Xanthomonas vesicatoria MIC = 10.0 ug.mL-1 PMID[570941]
NPT331 Organism Ralstonia solanacearum Ralstonia solanacearum MIC = 0.5 ug.mL-1 PMID[570941]
NPT4739 Organism Pectobacterium carotovorum subsp. carotovorum Pectobacterium carotovorum subsp. carotovorum MIC = 1.0 ug.mL-1 PMID[570941]
NPT4151 Organism Bacillus subtilis subsp. subtilis Bacillus subtilis subsp. subtilis MIC = 3.0 ug.mL-1 PMID[570941]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC > 100.0 ug.mL-1 PMID[570941]
NPT20 Organism Candida albicans Candida albicans MIC > 100.0 ug.mL-1 PMID[570941]
NPT638 Organism Sclerotinia sclerotiorum Sclerotinia sclerotiorum MIC > 100.0 ug.mL-1 PMID[570941]
NPT529 Organism Rhizoctonia solani Rhizoctonia solani MIC = 30.0 ug.mL-1 PMID[570941]
NPT2527 Organism Pythium ultimum Pythium ultimum MIC = 0.5 ug.mL-1 PMID[570941]
NPT636 Organism Phytophthora capsici Phytophthora capsici MIC = 30.0 ug.mL-1 PMID[570941]
NPT1198 Organism Magnaporthe grisea Magnaporthe grisea MIC = 10.0 ug.mL-1 PMID[570941]
NPT1279 Organism Fusarium oxysporum f. sp. lycopersici Fusarium oxysporum f. sp. lycopersici MIC > 100.0 ug.mL-1 PMID[570941]
NPT4152 Organism Neonectria radicicola Neonectria radicicola MIC = 30.0 ug.mL-1 PMID[570941]
NPT2975 Organism Colletotrichum orbiculare Colletotrichum orbiculare MIC = 3.0 ug.mL-1 PMID[570941]
NPT985 Organism Cladosporium cucumerinum Cladosporium cucumerinum MIC = 30.0 ug.mL-1 PMID[570941]
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana MIC > 100.0 ug.mL-1 PMID[570941]
NPT1494 Organism Alternaria mali Alternaria mali MIC = 30.0 ug.mL-1 PMID[570941]

☑ 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 NPC155429 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
0.875 High Similarity NPC32203
0.875 High Similarity NPC206800
0.8667 High Similarity NPC127343
0.8571 High Similarity NPC285773
0.8462 Intermediate Similarity NPC44546
0.8462 Intermediate Similarity NPC267704
0.84 Intermediate Similarity NPC50192
0.8333 Intermediate Similarity NPC44830
0.8182 Intermediate Similarity NPC121800
0.8148 Intermediate Similarity NPC322387
0.8133 Intermediate Similarity NPC175393
0.8125 Intermediate Similarity NPC95965
0.8056 Intermediate Similarity NPC98880
0.8052 Intermediate Similarity NPC170484
0.8049 Intermediate Similarity NPC329064
0.8026 Intermediate Similarity NPC3672
0.8026 Intermediate Similarity NPC287790
0.7975 Intermediate Similarity NPC103387
0.7975 Intermediate Similarity NPC323103
0.7945 Intermediate Similarity NPC95289
0.7922 Intermediate Similarity NPC176228
0.7917 Intermediate Similarity NPC78954
0.7917 Intermediate Similarity NPC82770
0.7917 Intermediate Similarity NPC311343
0.7917 Intermediate Similarity NPC239931
0.7879 Intermediate Similarity NPC149436
0.7875 Intermediate Similarity NPC288903
0.7875 Intermediate Similarity NPC270507
0.7867 Intermediate Similarity NPC108218
0.7857 Intermediate Similarity NPC86670
0.7857 Intermediate Similarity NPC70940
0.7857 Intermediate Similarity NPC274455
0.7838 Intermediate Similarity NPC326200
0.7838 Intermediate Similarity NPC208302
0.7838 Intermediate Similarity NPC74458
0.7821 Intermediate Similarity NPC167577
0.7821 Intermediate Similarity NPC78517
0.7808 Intermediate Similarity NPC169222
0.7808 Intermediate Similarity NPC235059
0.7808 Intermediate Similarity NPC16190
0.7765 Intermediate Similarity NPC317645
0.7763 Intermediate Similarity NPC189371
0.7761 Intermediate Similarity NPC198841
0.7761 Intermediate Similarity NPC269586
0.7733 Intermediate Similarity NPC271437
0.7733 Intermediate Similarity NPC285679
0.7683 Intermediate Similarity NPC294134
0.7654 Intermediate Similarity NPC127491
0.7654 Intermediate Similarity NPC324835
0.7654 Intermediate Similarity NPC308619
0.7647 Intermediate Similarity NPC65873
0.7647 Intermediate Similarity NPC120441
0.7647 Intermediate Similarity NPC212114
0.7647 Intermediate Similarity NPC300345
0.7647 Intermediate Similarity NPC258627
0.7632 Intermediate Similarity NPC208075
0.7625 Intermediate Similarity NPC89950
0.7625 Intermediate Similarity NPC71795
0.7625 Intermediate Similarity NPC303245
0.7619 Intermediate Similarity NPC325441
0.7612 Intermediate Similarity NPC277704
0.7595 Intermediate Similarity NPC469894
0.7564 Intermediate Similarity NPC179726
0.7558 Intermediate Similarity NPC110704
0.7558 Intermediate Similarity NPC472319
0.7536 Intermediate Similarity NPC36357
0.7536 Intermediate Similarity NPC114327
0.7536 Intermediate Similarity NPC8235
0.7531 Intermediate Similarity NPC99240
0.75 Intermediate Similarity NPC194326
0.75 Intermediate Similarity NPC172925
0.75 Intermediate Similarity NPC89377
0.7471 Intermediate Similarity NPC323164
0.747 Intermediate Similarity NPC53299
0.747 Intermediate Similarity NPC58616
0.7468 Intermediate Similarity NPC224544
0.7442 Intermediate Similarity NPC62765
0.7439 Intermediate Similarity NPC208183
0.7439 Intermediate Similarity NPC243289
0.7429 Intermediate Similarity NPC169110
0.7429 Intermediate Similarity NPC147062
0.7375 Intermediate Similarity NPC300205
0.7375 Intermediate Similarity NPC272260
0.7356 Intermediate Similarity NPC86987
0.7342 Intermediate Similarity NPC245966
0.7342 Intermediate Similarity NPC9796
0.7342 Intermediate Similarity NPC329318
0.7342 Intermediate Similarity NPC66655
0.7342 Intermediate Similarity NPC298023
0.7333 Intermediate Similarity NPC253423
0.7326 Intermediate Similarity NPC220893
0.7326 Intermediate Similarity NPC173443
0.7326 Intermediate Similarity NPC9822
0.7324 Intermediate Similarity NPC248705
0.7324 Intermediate Similarity NPC54368
0.7324 Intermediate Similarity NPC246588
0.7324 Intermediate Similarity NPC210849
0.7324 Intermediate Similarity NPC150196
0.7324 Intermediate Similarity NPC238023
0.7324 Intermediate Similarity NPC135924
0.7324 Intermediate Similarity NPC310758
0.7303 Intermediate Similarity NPC32977
0.7303 Intermediate Similarity NPC81010
0.7294 Intermediate Similarity NPC286608
0.7294 Intermediate Similarity NPC169050
0.7286 Intermediate Similarity NPC64270
0.7284 Intermediate Similarity NPC309279
0.7284 Intermediate Similarity NPC477703
0.7284 Intermediate Similarity NPC164086
0.7284 Intermediate Similarity NPC192623
0.7262 Intermediate Similarity NPC123476
0.7262 Intermediate Similarity NPC475710
0.7253 Intermediate Similarity NPC229242
0.7253 Intermediate Similarity NPC175852
0.7253 Intermediate Similarity NPC160548
0.7253 Intermediate Similarity NPC210529
0.725 Intermediate Similarity NPC285470
0.725 Intermediate Similarity NPC2785
0.725 Intermediate Similarity NPC103488
0.725 Intermediate Similarity NPC137847
0.725 Intermediate Similarity NPC76455
0.725 Intermediate Similarity NPC36342
0.7241 Intermediate Similarity NPC26224
0.7229 Intermediate Similarity NPC477770
0.7222 Intermediate Similarity NPC71009
0.7222 Intermediate Similarity NPC3371
0.7222 Intermediate Similarity NPC257182
0.7222 Intermediate Similarity NPC66517
0.7222 Intermediate Similarity NPC22786
0.7222 Intermediate Similarity NPC61944
0.7222 Intermediate Similarity NPC200745
0.7222 Intermediate Similarity NPC30361
0.7222 Intermediate Similarity NPC29680
0.7222 Intermediate Similarity NPC469893
0.7222 Intermediate Similarity NPC246679
0.7209 Intermediate Similarity NPC304760
0.7209 Intermediate Similarity NPC477693
0.7209 Intermediate Similarity NPC477704
0.7195 Intermediate Similarity NPC117180
0.7195 Intermediate Similarity NPC133050
0.7176 Intermediate Similarity NPC318107
0.7174 Intermediate Similarity NPC245561
0.7174 Intermediate Similarity NPC217621
0.716 Intermediate Similarity NPC151405
0.716 Intermediate Similarity NPC139901
0.7143 Intermediate Similarity NPC133135
0.7143 Intermediate Similarity NPC477767
0.7143 Intermediate Similarity NPC10781
0.7143 Intermediate Similarity NPC293628
0.7143 Intermediate Similarity NPC122493
0.7143 Intermediate Similarity NPC469891
0.7143 Intermediate Similarity NPC251579
0.7143 Intermediate Similarity NPC469892
0.7143 Intermediate Similarity NPC324569
0.7143 Intermediate Similarity NPC469890
0.7123 Intermediate Similarity NPC88566
0.7123 Intermediate Similarity NPC21211
0.7123 Intermediate Similarity NPC113670
0.7108 Intermediate Similarity NPC73637
0.7108 Intermediate Similarity NPC121478
0.7108 Intermediate Similarity NPC103326
0.7108 Intermediate Similarity NPC329319
0.7108 Intermediate Similarity NPC87299
0.7108 Intermediate Similarity NPC99394
0.7097 Intermediate Similarity NPC52472
0.7097 Intermediate Similarity NPC469481
0.7093 Intermediate Similarity NPC96625
0.7083 Intermediate Similarity NPC45255
0.7079 Intermediate Similarity NPC77273
0.7073 Intermediate Similarity NPC164449
0.7073 Intermediate Similarity NPC190567
0.7073 Intermediate Similarity NPC157055
0.7073 Intermediate Similarity NPC184030
0.7073 Intermediate Similarity NPC95868
0.7073 Intermediate Similarity NPC328178
0.7073 Intermediate Similarity NPC71664
0.7073 Intermediate Similarity NPC285716
0.7073 Intermediate Similarity NPC17408
0.7065 Intermediate Similarity NPC271475
0.7065 Intermediate Similarity NPC120393
0.7065 Intermediate Similarity NPC135951
0.7065 Intermediate Similarity NPC154517
0.7045 Intermediate Similarity NPC84288
0.7045 Intermediate Similarity NPC213156
0.7045 Intermediate Similarity NPC185501
0.7045 Intermediate Similarity NPC240108
0.7033 Intermediate Similarity NPC261947
0.7027 Intermediate Similarity NPC291066
0.7027 Intermediate Similarity NPC32312
0.7027 Intermediate Similarity NPC198023
0.7027 Intermediate Similarity NPC155172
0.7024 Intermediate Similarity NPC172984
0.7024 Intermediate Similarity NPC273758
0.7021 Intermediate Similarity NPC284477
0.7021 Intermediate Similarity NPC304873
0.7021 Intermediate Similarity NPC25458
0.7 Intermediate Similarity NPC261181
0.7 Intermediate Similarity NPC34243
0.7 Intermediate Similarity NPC78500
0.6989 Remote Similarity NPC228435

  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 NPC155429 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
0.875 High Similarity NPD9716 Approved
0.8571 High Similarity NPD9491 Approved
0.8553 High Similarity NPD226 Approved
0.8158 Intermediate Similarity NPD227 Approved
0.8158 Intermediate Similarity NPD225 Approved
0.8052 Intermediate Similarity NPD9490 Approved
0.7952 Intermediate Similarity NPD800 Approved
0.7927 Intermediate Similarity NPD4793 Discontinued
0.7875 Intermediate Similarity NPD3971 Phase 1
0.7857 Intermediate Similarity NPD1089 Approved
0.7857 Intermediate Similarity NPD1090 Approved
0.7857 Intermediate Similarity NPD1086 Approved
0.7765 Intermediate Similarity NPD1239 Approved
0.7738 Intermediate Similarity NPD689 Discontinued
0.7738 Intermediate Similarity NPD5346 Phase 2
0.7738 Intermediate Similarity NPD5347 Phase 2
0.7683 Intermediate Similarity NPD5734 Clinical (unspecified phase)
0.7674 Intermediate Similarity NPD1088 Approved
0.75 Intermediate Similarity NPD1087 Approved
0.75 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1693 Approved
0.7442 Intermediate Similarity NPD9256 Approved
0.7442 Intermediate Similarity NPD9258 Approved
0.7386 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7386 Intermediate Similarity NPD1066 Discontinued
0.7342 Intermediate Similarity NPD9294 Approved
0.7333 Intermediate Similarity NPD1565 Approved
0.7333 Intermediate Similarity NPD1564 Approved
0.7333 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD1566 Phase 3
0.7294 Intermediate Similarity NPD1282 Approved
0.7253 Intermediate Similarity NPD9495 Approved
0.7222 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD9257 Approved
0.7176 Intermediate Similarity NPD9259 Approved
0.7174 Intermediate Similarity NPD2066 Phase 3
0.7143 Intermediate Similarity NPD9566 Approved
0.7123 Intermediate Similarity NPD675 Discontinued
0.7073 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7065 Intermediate Similarity NPD253 Approved
0.7045 Intermediate Similarity NPD3673 Approved
0.7045 Intermediate Similarity NPD3672 Approved
0.7027 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1202 Approved
0.7 Intermediate Similarity NPD1563 Approved
0.6989 Remote Similarity NPD1067 Discontinued
0.6989 Remote Similarity NPD9712 Approved
0.6989 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6988 Remote Similarity NPD942 Approved
0.6947 Remote Similarity NPD1929 Approved
0.6947 Remote Similarity NPD1930 Approved
0.6947 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6947 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6923 Remote Similarity NPD6049 Phase 2
0.6897 Remote Similarity NPD9538 Approved
0.6882 Remote Similarity NPD9711 Approved
0.6882 Remote Similarity NPD9710 Approved
0.6848 Remote Similarity NPD1989 Approved
0.6842 Remote Similarity NPD1932 Approved
0.6818 Remote Similarity NPD531 Approved
0.6818 Remote Similarity NPD1101 Approved
0.6804 Remote Similarity NPD1040 Phase 2
0.6771 Remote Similarity NPD6647 Phase 2
0.6771 Remote Similarity NPD5765 Approved
0.6705 Remote Similarity NPD650 Approved
0.6667 Remote Similarity NPD111 Approved
0.6633 Remote Similarity NPD5048 Discontinued
0.6632 Remote Similarity NPD1238 Approved
0.663 Remote Similarity NPD720 Approved
0.663 Remote Similarity NPD719 Approved
0.66 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6593 Remote Similarity NPD530 Approved
0.6588 Remote Similarity NPD9250 Approved
0.6566 Remote Similarity NPD467 Phase 1
0.6566 Remote Similarity NPD6685 Approved
0.6559 Remote Similarity NPD9260 Approved
0.6531 Remote Similarity NPD5909 Discontinued
0.6526 Remote Similarity NPD5926 Approved
0.6522 Remote Similarity NPD752 Approved
0.6522 Remote Similarity NPD159 Clinical (unspecified phase)
0.6517 Remote Similarity NPD187 Approved
0.6517 Remote Similarity NPD506 Clinical (unspecified phase)
0.65 Remote Similarity NPD294 Approved
0.65 Remote Similarity NPD292 Approved
0.6458 Remote Similarity NPD7798 Approved
0.6452 Remote Similarity NPD1409 Phase 3
0.6436 Remote Similarity NPD2329 Discontinued
0.6421 Remote Similarity NPD1875 Phase 1
0.642 Remote Similarity NPD9728 Phase 1
0.6413 Remote Similarity NPD7609 Phase 3
0.6413 Remote Similarity NPD1007 Discontinued
0.6408 Remote Similarity NPD9508 Approved
0.6383 Remote Similarity NPD2934 Approved
0.6383 Remote Similarity NPD2933 Approved
0.6374 Remote Similarity NPD1629 Approved
0.6374 Remote Similarity NPD1628 Approved
0.6373 Remote Similarity NPD1317 Discontinued
0.6373 Remote Similarity NPD5278 Discontinued
0.6364 Remote Similarity NPD164 Approved
0.6364 Remote Similarity NPD1237 Approved
0.6346 Remote Similarity NPD5277 Phase 2
0.6346 Remote Similarity NPD181 Approved
0.6344 Remote Similarity NPD7631 Approved
0.6344 Remote Similarity NPD1508 Approved
0.6341 Remote Similarity NPD505 Clinical (unspecified phase)
0.6341 Remote Similarity NPD9594 Approved
0.6341 Remote Similarity NPD80 Approved
0.6341 Remote Similarity NPD9588 Approved
0.6341 Remote Similarity NPD9593 Approved
0.6341 Remote Similarity NPD9591 Approved
0.6341 Remote Similarity NPD9590 Approved
0.6341 Remote Similarity NPD9589 Approved
0.6341 Remote Similarity NPD9592 Approved
0.6337 Remote Similarity NPD9263 Approved
0.6337 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6337 Remote Similarity NPD9267 Approved
0.6337 Remote Similarity NPD9264 Approved
0.6316 Remote Similarity NPD2860 Approved
0.6316 Remote Similarity NPD2859 Approved
0.6311 Remote Similarity NPD5927 Discontinued
0.6311 Remote Similarity NPD188 Approved
0.6311 Remote Similarity NPD189 Phase 3
0.6311 Remote Similarity NPD3643 Approved
0.6311 Remote Similarity NPD3642 Approved
0.6311 Remote Similarity NPD3644 Approved
0.63 Remote Similarity NPD999 Phase 2
0.63 Remote Similarity NPD1576 Approved
0.6286 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6286 Remote Similarity NPD2652 Approved
0.6286 Remote Similarity NPD2650 Approved
0.6277 Remote Similarity NPD3718 Approved
0.6277 Remote Similarity NPD845 Approved
0.6277 Remote Similarity NPD3719 Approved
0.6277 Remote Similarity NPD1080 Approved
0.6275 Remote Similarity NPD74 Approved
0.6275 Remote Similarity NPD9266 Approved
0.625 Remote Similarity NPD1673 Approved
0.625 Remote Similarity NPD969 Suspended
0.625 Remote Similarity NPD6912 Phase 3
0.6226 Remote Similarity NPD5951 Approved
0.6226 Remote Similarity NPD1246 Approved
0.6226 Remote Similarity NPD2629 Approved
0.6211 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6211 Remote Similarity NPD4814 Discontinued
0.6211 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6211 Remote Similarity NPD3772 Phase 3
0.6176 Remote Similarity NPD5979 Clinical (unspecified phase)
0.617 Remote Similarity NPD1812 Approved
0.617 Remote Similarity NPD1814 Approved
0.617 Remote Similarity NPD6690 Approved
0.6168 Remote Similarity NPD4198 Discontinued
0.6168 Remote Similarity NPD256 Approved
0.6168 Remote Similarity NPD255 Approved
0.6146 Remote Similarity NPD844 Approved
0.6146 Remote Similarity NPD1843 Approved
0.6139 Remote Similarity NPD1018 Approved
0.6132 Remote Similarity NPD6010 Discontinued
0.6132 Remote Similarity NPD3598 Phase 3
0.6122 Remote Similarity NPD3020 Approved
0.6118 Remote Similarity NPD4144 Approved
0.6118 Remote Similarity NPD603 Approved
0.6118 Remote Similarity NPD4147 Approved
0.6117 Remote Similarity NPD2182 Approved
0.6117 Remote Similarity NPD476 Approved
0.6111 Remote Similarity NPD9568 Approved
0.6111 Remote Similarity NPD9493 Approved
0.6111 Remote Similarity NPD3797 Approved
0.6111 Remote Similarity NPD5292 Approved
0.6111 Remote Similarity NPD5291 Approved
0.61 Remote Similarity NPD9261 Approved
0.6082 Remote Similarity NPD1076 Approved
0.6082 Remote Similarity NPD3495 Discontinued
0.6082 Remote Similarity NPD288 Approved
0.6078 Remote Similarity NPD5704 Approved
0.6078 Remote Similarity NPD5706 Approved
0.6078 Remote Similarity NPD5705 Approved
0.6078 Remote Similarity NPD3134 Approved
0.6075 Remote Similarity NPD690 Clinical (unspecified phase)
0.6075 Remote Similarity NPD747 Discontinued
0.6061 Remote Similarity NPD1242 Phase 1
0.6061 Remote Similarity NPD289 Clinical (unspecified phase)
0.6058 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6058 Remote Similarity NPD4233 Approved
0.6058 Remote Similarity NPD4234 Approved
0.6058 Remote Similarity NPD5236 Approved
0.6058 Remote Similarity NPD5239 Approved
0.6058 Remote Similarity NPD1756 Approved
0.6058 Remote Similarity NPD5235 Approved
0.6058 Remote Similarity NPD1752 Approved
0.6058 Remote Similarity NPD2067 Discontinued
0.6058 Remote Similarity NPD5237 Approved
0.6058 Remote Similarity NPD5240 Approved
0.6055 Remote Similarity NPD1758 Phase 1
0.6047 Remote Similarity NPD295 Approved
0.6047 Remote Similarity NPD293 Approved
0.6047 Remote Similarity NPD9397 Approved
0.6047 Remote Similarity NPD79 Approved
0.6047 Remote Similarity NPD9393 Approved
0.6047 Remote Similarity NPD9564 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