Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC300345

*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
NPT1066 Individual Protein Lysozyme Enterobacteria phage T4 Kd = 14000.0 nM PMID[468373]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 3700000.0 nM PMID[468374]
NPT35 Others n.a. LogP = 4.738 n.a. PMID[468375]
NPT2 Others Unspecified Potency n.a. 194.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4896.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21.9 nM PubChem BioAssay data set

☑ 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 NPC300345 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
1.0 High Similarity NPC120441
1.0 High Similarity NPC65873
1.0 High Similarity NPC212114
0.9815 High Similarity NPC198841
0.9815 High Similarity NPC269586
0.963 High Similarity NPC277704
0.963 High Similarity NPC149436
0.9474 High Similarity NPC310758
0.9474 High Similarity NPC150196
0.9474 High Similarity NPC238023
0.9474 High Similarity NPC135924
0.9474 High Similarity NPC54368
0.9474 High Similarity NPC248705
0.9474 High Similarity NPC210849
0.9464 High Similarity NPC8235
0.931 High Similarity NPC29680
0.9298 High Similarity NPC169110
0.9298 High Similarity NPC147062
0.9153 High Similarity NPC88566
0.9138 High Similarity NPC246588
0.9123 High Similarity NPC114327
0.9123 High Similarity NPC64270
0.9123 High Similarity NPC36357
0.9 High Similarity NPC32312
0.9 High Similarity NPC198023
0.9 High Similarity NPC155172
0.8983 High Similarity NPC66517
0.8983 High Similarity NPC71009
0.8983 High Similarity NPC22786
0.8852 High Similarity NPC178527
0.8833 High Similarity NPC113670
0.8833 High Similarity NPC21211
0.8833 High Similarity NPC45756
0.871 High Similarity NPC267443
0.871 High Similarity NPC6107
0.8689 High Similarity NPC291066
0.8667 High Similarity NPC200745
0.8548 High Similarity NPC113837
0.8548 High Similarity NPC289915
0.8525 High Similarity NPC50266
0.85 High Similarity NPC45255
0.8438 Intermediate Similarity NPC213570
0.8438 Intermediate Similarity NPC139416
0.8438 Intermediate Similarity NPC246822
0.8333 Intermediate Similarity NPC147578
0.8281 Intermediate Similarity NPC311343
0.8254 Intermediate Similarity NPC36440
0.8197 Intermediate Similarity NPC200624
0.8182 Intermediate Similarity NPC226999
0.8182 Intermediate Similarity NPC87099
0.8182 Intermediate Similarity NPC1008
0.8182 Intermediate Similarity NPC158028
0.8182 Intermediate Similarity NPC280135
0.8182 Intermediate Similarity NPC135433
0.8182 Intermediate Similarity NPC74458
0.8182 Intermediate Similarity NPC193578
0.8182 Intermediate Similarity NPC39799
0.8154 Intermediate Similarity NPC200936
0.8154 Intermediate Similarity NPC98880
0.8154 Intermediate Similarity NPC473206
0.8095 Intermediate Similarity NPC264470
0.806 Intermediate Similarity NPC54269
0.806 Intermediate Similarity NPC212463
0.806 Intermediate Similarity NPC285679
0.803 Intermediate Similarity NPC263385
0.803 Intermediate Similarity NPC95289
0.803 Intermediate Similarity NPC72670
0.803 Intermediate Similarity NPC229235
0.803 Intermediate Similarity NPC251490
0.8 Intermediate Similarity NPC22760
0.8 Intermediate Similarity NPC82770
0.8 Intermediate Similarity NPC239931
0.8 Intermediate Similarity NPC78954
0.7963 Intermediate Similarity NPC11150
0.7941 Intermediate Similarity NPC112609
0.7941 Intermediate Similarity NPC122327
0.7941 Intermediate Similarity NPC113000
0.791 Intermediate Similarity NPC208302
0.791 Intermediate Similarity NPC326200
0.7879 Intermediate Similarity NPC235059
0.7879 Intermediate Similarity NPC297358
0.7879 Intermediate Similarity NPC5324
0.7879 Intermediate Similarity NPC16190
0.7879 Intermediate Similarity NPC169222
0.7846 Intermediate Similarity NPC52330
0.7826 Intermediate Similarity NPC276699
0.7826 Intermediate Similarity NPC307195
0.7826 Intermediate Similarity NPC189371
0.7794 Intermediate Similarity NPC244738
0.7794 Intermediate Similarity NPC1901
0.7794 Intermediate Similarity NPC271437
0.7714 Intermediate Similarity NPC110264
0.7714 Intermediate Similarity NPC139658
0.7681 Intermediate Similarity NPC96835
0.7681 Intermediate Similarity NPC108218
0.7681 Intermediate Similarity NPC258492
0.7681 Intermediate Similarity NPC208075
0.7647 Intermediate Similarity NPC155429
0.7606 Intermediate Similarity NPC3190
0.7606 Intermediate Similarity NPC298023
0.7606 Intermediate Similarity NPC325662
0.7606 Intermediate Similarity NPC249018
0.7606 Intermediate Similarity NPC290638
0.7606 Intermediate Similarity NPC98269
0.7571 Intermediate Similarity NPC98976
0.75 Intermediate Similarity NPC137847
0.75 Intermediate Similarity NPC36342
0.75 Intermediate Similarity NPC103488
0.75 Intermediate Similarity NPC219246
0.75 Intermediate Similarity NPC2785
0.75 Intermediate Similarity NPC224544
0.75 Intermediate Similarity NPC285470
0.75 Intermediate Similarity NPC76455
0.7465 Intermediate Similarity NPC271642
0.7465 Intermediate Similarity NPC175393
0.7463 Intermediate Similarity NPC181786
0.7397 Intermediate Similarity NPC159661
0.7397 Intermediate Similarity NPC300205
0.7397 Intermediate Similarity NPC170484
0.7361 Intermediate Similarity NPC287790
0.7361 Intermediate Similarity NPC3672
0.7361 Intermediate Similarity NPC329318
0.7361 Intermediate Similarity NPC9796
0.7361 Intermediate Similarity NPC245966
0.7324 Intermediate Similarity NPC206800
0.7324 Intermediate Similarity NPC32203
0.7297 Intermediate Similarity NPC190567
0.7297 Intermediate Similarity NPC157055
0.7297 Intermediate Similarity NPC328178
0.7297 Intermediate Similarity NPC285716
0.7297 Intermediate Similarity NPC164086
0.7297 Intermediate Similarity NPC121800
0.7297 Intermediate Similarity NPC315216
0.7297 Intermediate Similarity NPC17408
0.726 Intermediate Similarity NPC255345
0.726 Intermediate Similarity NPC12857
0.726 Intermediate Similarity NPC245896
0.726 Intermediate Similarity NPC50192
0.726 Intermediate Similarity NPC66270
0.7222 Intermediate Similarity NPC302129
0.72 Intermediate Similarity NPC231986
0.72 Intermediate Similarity NPC133050
0.72 Intermediate Similarity NPC145053
0.72 Intermediate Similarity NPC242628
0.7183 Intermediate Similarity NPC299134
0.7162 Intermediate Similarity NPC167577
0.7162 Intermediate Similarity NPC272260
0.7162 Intermediate Similarity NPC469894
0.7162 Intermediate Similarity NPC139901
0.7162 Intermediate Similarity NPC151405
0.7162 Intermediate Similarity NPC78517
0.7143 Intermediate Similarity NPC125144
0.7143 Intermediate Similarity NPC121708
0.7143 Intermediate Similarity NPC469807
0.7123 Intermediate Similarity NPC179726
0.7105 Intermediate Similarity NPC87299
0.7105 Intermediate Similarity NPC103387
0.7105 Intermediate Similarity NPC323103
0.7105 Intermediate Similarity NPC103326
0.7105 Intermediate Similarity NPC329319
0.7105 Intermediate Similarity NPC14326
0.7105 Intermediate Similarity NPC230068
0.7105 Intermediate Similarity NPC99394
0.7067 Intermediate Similarity NPC475289
0.7067 Intermediate Similarity NPC127343
0.7067 Intermediate Similarity NPC475573
0.7067 Intermediate Similarity NPC71664
0.7067 Intermediate Similarity NPC164449
0.7067 Intermediate Similarity NPC95868
0.7067 Intermediate Similarity NPC184030
0.7067 Intermediate Similarity NPC192623
0.7067 Intermediate Similarity NPC477703
0.7067 Intermediate Similarity NPC50063
0.7067 Intermediate Similarity NPC309279
0.7027 Intermediate Similarity NPC176228
0.7013 Intermediate Similarity NPC270507
0.7013 Intermediate Similarity NPC288903
0.7013 Intermediate Similarity NPC477770
0.7013 Intermediate Similarity NPC474088
0.7013 Intermediate Similarity NPC39600
0.7013 Intermediate Similarity NPC104070
0.7013 Intermediate Similarity NPC172984
0.7013 Intermediate Similarity NPC197581
0.6974 Remote Similarity NPC12936
0.6974 Remote Similarity NPC117180
0.6974 Remote Similarity NPC89950
0.6974 Remote Similarity NPC100039
0.6974 Remote Similarity NPC303245
0.6974 Remote Similarity NPC273033
0.6923 Remote Similarity NPC304538
0.6923 Remote Similarity NPC133162
0.6923 Remote Similarity NPC95429
0.6923 Remote Similarity NPC168855
0.6923 Remote Similarity NPC267704
0.6892 Remote Similarity NPC66655
0.6883 Remote Similarity NPC475199
0.6883 Remote Similarity NPC121478
0.6883 Remote Similarity NPC99240
0.6883 Remote Similarity NPC73637
0.6883 Remote Similarity NPC106313

  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 NPC300345 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
0.8833 High Similarity NPD675 Discontinued
0.8689 High Similarity NPD173 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD292 Approved
0.8182 Intermediate Similarity NPD294 Approved
0.8154 Intermediate Similarity NPD9497 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD9594 Approved
0.7941 Intermediate Similarity NPD80 Approved
0.7941 Intermediate Similarity NPD9591 Approved
0.7941 Intermediate Similarity NPD9588 Approved
0.7941 Intermediate Similarity NPD9589 Approved
0.7941 Intermediate Similarity NPD9593 Approved
0.7941 Intermediate Similarity NPD9592 Approved
0.7941 Intermediate Similarity NPD9590 Approved
0.7879 Intermediate Similarity NPD1673 Approved
0.7794 Intermediate Similarity NPD9728 Phase 1
0.7681 Intermediate Similarity NPD505 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD4144 Approved
0.7606 Intermediate Similarity NPD4147 Approved
0.75 Intermediate Similarity NPD296 Approved
0.75 Intermediate Similarity NPD293 Approved
0.75 Intermediate Similarity NPD295 Approved
0.7397 Intermediate Similarity NPD590 Approved
0.7397 Intermediate Similarity NPD589 Approved
0.7397 Intermediate Similarity NPD1051 Approved
0.7397 Intermediate Similarity NPD1053 Approved
0.7397 Intermediate Similarity NPD1052 Approved
0.7361 Intermediate Similarity NPD603 Approved
0.7324 Intermediate Similarity NPD9716 Approved
0.7297 Intermediate Similarity NPD5372 Approved
0.7297 Intermediate Similarity NPD3981 Approved
0.7297 Intermediate Similarity NPD3904 Approved
0.7297 Intermediate Similarity NPD3979 Approved
0.7297 Intermediate Similarity NPD5371 Approved
0.7297 Intermediate Similarity NPD260 Discontinued
0.7297 Intermediate Similarity NPD3903 Approved
0.726 Intermediate Similarity NPD79 Approved
0.726 Intermediate Similarity NPD9397 Approved
0.726 Intermediate Similarity NPD9393 Approved
0.726 Intermediate Similarity NPD227 Approved
0.726 Intermediate Similarity NPD225 Approved
0.726 Intermediate Similarity NPD9564 Approved
0.726 Intermediate Similarity NPD9563 Approved
0.72 Intermediate Similarity NPD4027 Approved
0.72 Intermediate Similarity NPD4026 Approved
0.72 Intermediate Similarity NPD3035 Approved
0.72 Intermediate Similarity NPD472 Approved
0.7162 Intermediate Similarity NPD1475 Approved
0.7162 Intermediate Similarity NPD507 Approved
0.7162 Intermediate Similarity NPD508 Approved
0.7105 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD4170 Approved
0.7105 Intermediate Similarity NPD4169 Approved
0.7067 Intermediate Similarity NPD1617 Discontinued
0.7067 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD263 Approved
0.7013 Intermediate Similarity NPD4635 Approved
0.7013 Intermediate Similarity NPD830 Approved
0.7013 Intermediate Similarity NPD3971 Phase 1
0.7013 Intermediate Similarity NPD262 Approved
0.7013 Intermediate Similarity NPD831 Approved
0.7013 Intermediate Similarity NPD2001 Discontinued
0.6974 Remote Similarity NPD942 Approved
0.6974 Remote Similarity NPD226 Approved
0.6933 Remote Similarity NPD9490 Approved
0.6923 Remote Similarity NPD3427 Approved
0.6923 Remote Similarity NPD785 Approved
0.6923 Remote Similarity NPD5178 Approved
0.6923 Remote Similarity NPD2538 Approved
0.6923 Remote Similarity NPD9395 Approved
0.6923 Remote Similarity NPD2539 Approved
0.6923 Remote Similarity NPD3429 Approved
0.6923 Remote Similarity NPD4544 Approved
0.6892 Remote Similarity NPD9294 Approved
0.6842 Remote Similarity NPD914 Suspended
0.6835 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6835 Remote Similarity NPD2205 Approved
0.6835 Remote Similarity NPD2208 Approved
0.6833 Remote Similarity NPD9072 Clinical (unspecified phase)
0.6795 Remote Similarity NPD9491 Approved
0.6795 Remote Similarity NPD1185 Approved
0.6795 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6795 Remote Similarity NPD5288 Clinical (unspecified phase)
0.675 Remote Similarity NPD5252 Clinical (unspecified phase)
0.675 Remote Similarity NPD4636 Approved
0.675 Remote Similarity NPD4409 Approved
0.675 Remote Similarity NPD4406 Approved
0.6667 Remote Similarity NPD1087 Approved
0.6667 Remote Similarity NPD650 Approved
0.6667 Remote Similarity NPD780 Approved
0.6667 Remote Similarity NPD3426 Approved
0.6667 Remote Similarity NPD2002 Discontinued
0.6667 Remote Similarity NPD3428 Approved
0.6667 Remote Similarity NPD781 Approved
0.6667 Remote Similarity NPD782 Approved
0.6667 Remote Similarity NPD783 Approved
0.6667 Remote Similarity NPD506 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4146 Approved
0.6667 Remote Similarity NPD4145 Approved
0.6625 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6625 Remote Similarity NPD5916 Discontinued
0.6585 Remote Similarity NPD5675 Discontinued
0.6585 Remote Similarity NPD3345 Approved
0.6585 Remote Similarity NPD1101 Approved
0.6582 Remote Similarity NPD4000 Phase 3
0.6582 Remote Similarity NPD423 Phase 3
0.6543 Remote Similarity NPD3099 Discontinued
0.6543 Remote Similarity NPD304 Approved
0.6543 Remote Similarity NPD305 Approved
0.6506 Remote Similarity NPD5347 Phase 2
0.6506 Remote Similarity NPD5346 Phase 2
0.6506 Remote Similarity NPD771 Phase 3
0.6506 Remote Similarity NPD800 Approved
0.6506 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6463 Remote Similarity NPD1282 Approved
0.6463 Remote Similarity NPD4793 Discontinued
0.6463 Remote Similarity NPD9538 Approved
0.6429 Remote Similarity NPD1086 Approved
0.6429 Remote Similarity NPD1089 Approved
0.6429 Remote Similarity NPD4728 Approved
0.6429 Remote Similarity NPD3346 Approved
0.6429 Remote Similarity NPD3673 Approved
0.6429 Remote Similarity NPD3344 Approved
0.6429 Remote Similarity NPD1090 Approved
0.6429 Remote Similarity NPD3672 Approved
0.6429 Remote Similarity NPD5915 Approved
0.6429 Remote Similarity NPD2811 Clinical (unspecified phase)
0.642 Remote Similarity NPD111 Approved
0.6386 Remote Similarity NPD587 Approved
0.6386 Remote Similarity NPD531 Approved
0.6386 Remote Similarity NPD588 Approved
0.6353 Remote Similarity NPD530 Approved
0.6353 Remote Similarity NPD4543 Discontinued
0.6353 Remote Similarity NPD2998 Approved
0.6353 Remote Similarity NPD2997 Approved
0.6353 Remote Similarity NPD517 Discontinued
0.6353 Remote Similarity NPD7609 Phase 3
0.6353 Remote Similarity NPD3000 Approved
0.6341 Remote Similarity NPD1697 Approved
0.6329 Remote Similarity NPD9250 Approved
0.631 Remote Similarity NPD9 Approved
0.631 Remote Similarity NPD1629 Approved
0.631 Remote Similarity NPD1628 Approved
0.631 Remote Similarity NPD297 Approved
0.6279 Remote Similarity NPD4407 Approved
0.6279 Remote Similarity NPD1814 Approved
0.6279 Remote Similarity NPD4405 Approved
0.6279 Remote Similarity NPD4408 Approved
0.6279 Remote Similarity NPD752 Approved
0.6279 Remote Similarity NPD7631 Approved
0.6279 Remote Similarity NPD1088 Approved
0.6279 Remote Similarity NPD1812 Approved
0.6279 Remote Similarity NPD6690 Approved
0.6265 Remote Similarity NPD187 Approved
0.6207 Remote Similarity NPD720 Approved
0.6207 Remote Similarity NPD3718 Approved
0.6207 Remote Similarity NPD1409 Phase 3
0.6207 Remote Similarity NPD3980 Approved
0.6207 Remote Similarity NPD4545 Approved
0.6207 Remote Similarity NPD3719 Approved
0.6207 Remote Similarity NPD1563 Approved
0.6207 Remote Similarity NPD2878 Approved
0.6207 Remote Similarity NPD1066 Discontinued
0.6207 Remote Similarity NPD3982 Approved
0.6207 Remote Similarity NPD4542 Approved
0.6207 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6207 Remote Similarity NPD845 Approved
0.6207 Remote Similarity NPD719 Approved
0.6163 Remote Similarity NPD1007 Discontinued
0.6163 Remote Similarity NPD1239 Approved
0.6136 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6136 Remote Similarity NPD7343 Discovery
0.6136 Remote Similarity NPD2656 Approved
0.6136 Remote Similarity NPD1693 Approved
0.6136 Remote Similarity NPD2655 Approved
0.6136 Remote Similarity NPD4094 Approved
0.6136 Remote Similarity NPD2933 Approved
0.6136 Remote Similarity NPD6049 Phase 2
0.6136 Remote Similarity NPD2934 Approved
0.6136 Remote Similarity NPD7344 Phase 1
0.6136 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5554 Approved
0.6136 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6136 Remote Similarity NPD4814 Discontinued
0.6118 Remote Similarity NPD9350 Approved
0.6118 Remote Similarity NPD9348 Approved
0.6118 Remote Similarity NPD9351 Phase 3
0.6118 Remote Similarity NPD9349 Approved
0.6118 Remote Similarity NPD689 Discontinued
0.6092 Remote Similarity NPD1508 Approved
0.6092 Remote Similarity NPD9361 Approved
0.6067 Remote Similarity NPD3456 Approved
0.6067 Remote Similarity NPD3093 Approved
0.6067 Remote Similarity NPD5964 Phase 2
0.6067 Remote Similarity NPD2859 Approved
0.6067 Remote Similarity NPD3832 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5963 Phase 2
0.6067 Remote Similarity NPD2005 Discontinued
0.6067 Remote Similarity NPD2860 Approved
0.6067 Remote Similarity NPD844 Approved
0.6067 Remote Similarity NPD2895 Discontinued

  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