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: NPC315804

*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 MIC100 = 16.0 ug ml-1 PMID[534531]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC100 = 32.0 ug ml-1 PMID[534531]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC100 = 4.0 ug ml-1 PMID[534531]

☑ 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 NPC315804 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 NPC313804
0.9433 High Similarity NPC316403
0.9268 High Similarity NPC186351
0.8265 Intermediate Similarity NPC220852
0.8169 Intermediate Similarity NPC314270
0.8157 Intermediate Similarity NPC319232
0.8157 Intermediate Similarity NPC24370
0.8153 Intermediate Similarity NPC285343
0.8119 Intermediate Similarity NPC244536
0.8053 Intermediate Similarity NPC316224
0.8018 Intermediate Similarity NPC323752
0.7931 Intermediate Similarity NPC314882
0.7917 Intermediate Similarity NPC281049
0.7832 Intermediate Similarity NPC28945
0.775 Intermediate Similarity NPC315467
0.7738 Intermediate Similarity NPC64216
0.7722 Intermediate Similarity NPC478006
0.7703 Intermediate Similarity NPC125597
0.7692 Intermediate Similarity NPC478141
0.7686 Intermediate Similarity NPC477586
0.7686 Intermediate Similarity NPC477590
0.7686 Intermediate Similarity NPC477588
0.7686 Intermediate Similarity NPC477585
0.7645 Intermediate Similarity NPC478010
0.7645 Intermediate Similarity NPC478009
0.7644 Intermediate Similarity NPC326363
0.7644 Intermediate Similarity NPC322135
0.76 Intermediate Similarity NPC100547
0.7598 Intermediate Similarity NPC477589
0.7598 Intermediate Similarity NPC477587
0.7568 Intermediate Similarity NPC473317
0.7566 Intermediate Similarity NPC95240
0.7566 Intermediate Similarity NPC223409
0.7562 Intermediate Similarity NPC314056
0.7556 Intermediate Similarity NPC34580
0.7556 Intermediate Similarity NPC118559
0.7556 Intermediate Similarity NPC124920
0.7556 Intermediate Similarity NPC304307
0.7556 Intermediate Similarity NPC261251
0.7546 Intermediate Similarity NPC478158
0.7542 Intermediate Similarity NPC313587
0.7542 Intermediate Similarity NPC315893
0.7542 Intermediate Similarity NPC316110
0.7536 Intermediate Similarity NPC473763
0.7536 Intermediate Similarity NPC117244
0.7534 Intermediate Similarity NPC478157
0.7533 Intermediate Similarity NPC14288
0.7511 Intermediate Similarity NPC214142
0.7511 Intermediate Similarity NPC325976
0.75 Intermediate Similarity NPC321592
0.75 Intermediate Similarity NPC54803
0.75 Intermediate Similarity NPC89987
0.749 Intermediate Similarity NPC478011
0.749 Intermediate Similarity NPC478012
0.7488 Intermediate Similarity NPC472287
0.7488 Intermediate Similarity NPC472284
0.7488 Intermediate Similarity NPC472286
0.7469 Intermediate Similarity NPC478013
0.7467 Intermediate Similarity NPC284888
0.7467 Intermediate Similarity NPC323198
0.746 Intermediate Similarity NPC314176
0.7435 Intermediate Similarity NPC182222
0.743 Intermediate Similarity NPC476874
0.7416 Intermediate Similarity NPC471448
0.7415 Intermediate Similarity NPC320394
0.7415 Intermediate Similarity NPC207851
0.7413 Intermediate Similarity NPC279871
0.7385 Intermediate Similarity NPC162860
0.7379 Intermediate Similarity NPC295158
0.7363 Intermediate Similarity NPC137627
0.7361 Intermediate Similarity NPC472259
0.7359 Intermediate Similarity NPC245055
0.7359 Intermediate Similarity NPC33064
0.7342 Intermediate Similarity NPC161801
0.7339 Intermediate Similarity NPC82472
0.733 Intermediate Similarity NPC54744
0.7327 Intermediate Similarity NPC469938
0.7321 Intermediate Similarity NPC3715
0.7304 Intermediate Similarity NPC269750
0.7304 Intermediate Similarity NPC194671
0.7303 Intermediate Similarity NPC472435
0.7294 Intermediate Similarity NPC54420
0.7285 Intermediate Similarity NPC75634
0.7284 Intermediate Similarity NPC472436
0.7273 Intermediate Similarity NPC477516
0.7268 Intermediate Similarity NPC271792
0.7264 Intermediate Similarity NPC475204
0.7264 Intermediate Similarity NPC475123
0.7256 Intermediate Similarity NPC45459
0.7256 Intermediate Similarity NPC315491
0.7246 Intermediate Similarity NPC294951
0.7241 Intermediate Similarity NPC26108
0.7235 Intermediate Similarity NPC476098
0.7235 Intermediate Similarity NPC317572
0.7228 Intermediate Similarity NPC253810
0.7227 Intermediate Similarity NPC145178
0.7227 Intermediate Similarity NPC475350
0.7227 Intermediate Similarity NPC14877
0.7222 Intermediate Similarity NPC475506
0.7222 Intermediate Similarity NPC184225
0.722 Intermediate Similarity NPC153400
0.7215 Intermediate Similarity NPC53344
0.7209 Intermediate Similarity NPC50997
0.7209 Intermediate Similarity NPC160127
0.7209 Intermediate Similarity NPC313421
0.7208 Intermediate Similarity NPC477635
0.7208 Intermediate Similarity NPC477630
0.7207 Intermediate Similarity NPC251036
0.7191 Intermediate Similarity NPC474183
0.7189 Intermediate Similarity NPC57398
0.7189 Intermediate Similarity NPC155143
0.7182 Intermediate Similarity NPC287208
0.7179 Intermediate Similarity NPC477549
0.7179 Intermediate Similarity NPC284348
0.7175 Intermediate Similarity NPC316181
0.7175 Intermediate Similarity NPC151781
0.7175 Intermediate Similarity NPC74562
0.7164 Intermediate Similarity NPC41717
0.7137 Intermediate Similarity NPC54066
0.7136 Intermediate Similarity NPC230403
0.7136 Intermediate Similarity NPC88008
0.713 Intermediate Similarity NPC472098
0.713 Intermediate Similarity NPC111732
0.713 Intermediate Similarity NPC123395
0.7129 Intermediate Similarity NPC241025
0.7124 Intermediate Similarity NPC328924
0.7121 Intermediate Similarity NPC116573
0.7121 Intermediate Similarity NPC132680
0.7121 Intermediate Similarity NPC269919
0.7116 Intermediate Similarity NPC473814
0.7116 Intermediate Similarity NPC78767
0.7113 Intermediate Similarity NPC472434
0.7111 Intermediate Similarity NPC74969
0.7108 Intermediate Similarity NPC306804
0.7107 Intermediate Similarity NPC181081
0.7103 Intermediate Similarity NPC93390
0.71 Intermediate Similarity NPC323244
0.7098 Intermediate Similarity NPC229348
0.7095 Intermediate Similarity NPC94752
0.7094 Intermediate Similarity NPC40234
0.7085 Intermediate Similarity NPC320968
0.7083 Intermediate Similarity NPC102008
0.7083 Intermediate Similarity NPC212213
0.7083 Intermediate Similarity NPC473640
0.7081 Intermediate Similarity NPC471050
0.7081 Intermediate Similarity NPC471048
0.7081 Intermediate Similarity NPC471049
0.7076 Intermediate Similarity NPC15801
0.7075 Intermediate Similarity NPC473305
0.7075 Intermediate Similarity NPC144381
0.7075 Intermediate Similarity NPC163961
0.7072 Intermediate Similarity NPC223791
0.7072 Intermediate Similarity NPC107077
0.7071 Intermediate Similarity NPC75179
0.7067 Intermediate Similarity NPC477979
0.7065 Intermediate Similarity NPC263439
0.7064 Intermediate Similarity NPC170751
0.7051 Intermediate Similarity NPC100321
0.7051 Intermediate Similarity NPC293917
0.7046 Intermediate Similarity NPC470784
0.7045 Intermediate Similarity NPC470500
0.7045 Intermediate Similarity NPC214827
0.7045 Intermediate Similarity NPC314930
0.704 Intermediate Similarity NPC5145
0.7039 Intermediate Similarity NPC50016
0.7037 Intermediate Similarity NPC267928
0.7037 Intermediate Similarity NPC90229
0.7037 Intermediate Similarity NPC156704
0.7035 Intermediate Similarity NPC469928
0.7034 Intermediate Similarity NPC272549
0.7029 Intermediate Similarity NPC473312
0.7028 Intermediate Similarity NPC75544
0.7026 Intermediate Similarity NPC257142
0.7024 Intermediate Similarity NPC248670
0.7023 Intermediate Similarity NPC135950
0.7022 Intermediate Similarity NPC317752
0.7021 Intermediate Similarity NPC141053
0.702 Intermediate Similarity NPC63562
0.7019 Intermediate Similarity NPC52831
0.7019 Intermediate Similarity NPC325705
0.7018 Intermediate Similarity NPC213308
0.7015 Intermediate Similarity NPC124542
0.7015 Intermediate Similarity NPC59779
0.7015 Intermediate Similarity NPC471177
0.701 Intermediate Similarity NPC314940
0.701 Intermediate Similarity NPC473764
0.7009 Intermediate Similarity NPC300114
0.7005 Intermediate Similarity NPC171317
0.7005 Intermediate Similarity NPC149708
0.7004 Intermediate Similarity NPC184680
0.7 Intermediate Similarity NPC200836
0.7 Intermediate Similarity NPC228835
0.6995 Remote Similarity NPC107938
0.6995 Remote Similarity NPC294516
0.6991 Remote Similarity NPC109922
0.699 Remote Similarity NPC476227
0.699 Remote Similarity NPC159767
0.699 Remote Similarity NPC155506
0.699 Remote Similarity NPC471165
0.6986 Remote Similarity NPC300183

  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 NPC315804 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
0.9356 High Similarity NPD8356 Approved
0.9268 High Similarity NPD8430 Approved
0.8119 Intermediate Similarity NPD4086 Phase 1
0.7931 Intermediate Similarity NPD8370 Discontinued
0.7909 Intermediate Similarity NPD7603 Discontinued
0.7752 Intermediate Similarity NPD8405 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD6665 Discontinued
0.7668 Intermediate Similarity NPD5640 Discontinued
0.7636 Intermediate Similarity NPD7203 Clinical (unspecified phase)
0.7602 Intermediate Similarity NPD8479 Phase 2
0.7533 Intermediate Similarity NPD7284 Clinical (unspecified phase)
0.7523 Intermediate Similarity NPD7712 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5317 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD7903 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD6568 Discontinued
0.7429 Intermediate Similarity NPD7944 Discontinued
0.7404 Intermediate Similarity NPD1213 Phase 3
0.7404 Intermediate Similarity NPD5316 Approved
0.7378 Intermediate Similarity NPD6824 Clinical (unspecified phase)
0.7357 Intermediate Similarity NPD8289 Discontinued
0.7337 Intermediate Similarity NPD4174 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD3321 Discontinued
0.7318 Intermediate Similarity NPD7470 Discontinued
0.7318 Intermediate Similarity NPD3779 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD2511 Approved
0.7284 Intermediate Similarity NPD7807 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD484 Approved
0.7248 Intermediate Similarity NPD7001 Phase 3
0.7232 Intermediate Similarity NPD7823 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD8247 Approved
0.7231 Intermediate Similarity NPD8246 Approved
0.722 Intermediate Similarity NPD4897 Phase 2
0.7207 Intermediate Similarity NPD7069 Discontinued
0.7205 Intermediate Similarity NPD7426 Phase 1
0.7205 Intermediate Similarity NPD3263 Phase 3
0.7198 Intermediate Similarity NPD7031 Phase 1
0.7196 Intermediate Similarity NPD1229 Phase 2
0.7193 Intermediate Similarity NPD7547 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD8463 Approved
0.7185 Intermediate Similarity NPD7967 Discontinued
0.717 Intermediate Similarity NPD4372 Phase 1
0.7163 Intermediate Similarity NPD7483 Phase 2
0.7163 Intermediate Similarity NPD1096 Discontinued
0.7163 Intermediate Similarity NPD7482 Phase 2
0.7161 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.7156 Intermediate Similarity NPD8063 Discontinued
0.7143 Intermediate Similarity NPD2123 Phase 3
0.7143 Intermediate Similarity NPD6393 Clinical (unspecified phase)
0.7137 Intermediate Similarity NPD7180 Phase 3
0.7136 Intermediate Similarity NPD4526 Approved
0.7136 Intermediate Similarity NPD4528 Approved
0.7136 Intermediate Similarity NPD4529 Approved
0.7136 Intermediate Similarity NPD6838 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD9383 Approved
0.7121 Intermediate Similarity NPD9382 Approved
0.7119 Intermediate Similarity NPD7963 Phase 3
0.7113 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD7234 Approved
0.7109 Intermediate Similarity NPD7233 Approved
0.7104 Intermediate Similarity NPD7467 Discontinued
0.7104 Intermediate Similarity NPD6376 Discontinued
0.71 Intermediate Similarity NPD8292 Phase 2
0.71 Intermediate Similarity NPD7268 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD5040 Clinical (unspecified phase)
0.7089 Intermediate Similarity NPD7885 Phase 2
0.7089 Intermediate Similarity NPD7886 Phase 2
0.7085 Intermediate Similarity NPD5255 Approved
0.7083 Intermediate Similarity NPD7778 Approved
0.7083 Intermediate Similarity NPD7777 Approved
0.7083 Intermediate Similarity NPD53 Approved
0.7076 Intermediate Similarity NPD4958 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD1783 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD5866 Approved
0.7054 Intermediate Similarity NPD8093 Discontinued
0.7051 Intermediate Similarity NPD7621 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6578 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3946 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD8169 Discontinued
0.704 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD7589 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD2581 Approved
0.7035 Intermediate Similarity NPD2582 Approved
0.7034 Intermediate Similarity NPD7853 Phase 2
0.7033 Intermediate Similarity NPD5728 Clinical (unspecified phase)
0.7032 Intermediate Similarity NPD5721 Clinical (unspecified phase)
0.7031 Intermediate Similarity NPD5506 Approved
0.7031 Intermediate Similarity NPD5507 Approved
0.7019 Intermediate Similarity NPD9510 Approved
0.7018 Intermediate Similarity NPD4396 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD6732 Clinical (unspecified phase)
0.7012 Intermediate Similarity NPD8468 Phase 2
0.7009 Intermediate Similarity NPD6569 Phase 2
0.7009 Intermediate Similarity NPD8372 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD6159 Phase 2
0.7005 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD8325 Phase 3
0.7004 Intermediate Similarity NPD8327 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD8326 Phase 3
0.7004 Intermediate Similarity NPD3326 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD5513 Phase 2
0.7 Intermediate Similarity NPD604 Clinical (unspecified phase)
0.6996 Remote Similarity NPD5482 Discontinued
0.6995 Remote Similarity NPD4081 Clinical (unspecified phase)
0.6992 Remote Similarity NPD8255 Phase 2
0.6991 Remote Similarity NPD3477 Phase 2
0.6991 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6991 Remote Similarity NPD3478 Clinical (unspecified phase)
0.6991 Remote Similarity NPD5512 Phase 3
0.6987 Remote Similarity NPD7576 Discontinued
0.6981 Remote Similarity NPD1033 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1034 Phase 3
0.6979 Remote Similarity NPD7797 Approved
0.6979 Remote Similarity NPD7796 Approved
0.6968 Remote Similarity NPD4038 Approved
0.6968 Remote Similarity NPD8272 Phase 2
0.6968 Remote Similarity NPD4035 Approved
0.6968 Remote Similarity NPD4039 Approved
0.6968 Remote Similarity NPD4037 Approved
0.6968 Remote Similarity NPD31 Approved
0.6968 Remote Similarity NPD4033 Approved
0.6968 Remote Similarity NPD4122 Approved
0.6968 Remote Similarity NPD4034 Approved
0.6968 Remote Similarity NPD32 Approved
0.6968 Remote Similarity NPD4036 Approved
0.6967 Remote Similarity NPD4889 Approved
0.6966 Remote Similarity NPD1659 Phase 1
0.6965 Remote Similarity NPD9398 Clinical (unspecified phase)
0.6962 Remote Similarity NPD3006 Discontinued
0.6961 Remote Similarity NPD6872 Clinical (unspecified phase)
0.696 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6958 Remote Similarity NPD6716 Phase 1
0.6958 Remote Similarity NPD8117 Approved
0.6958 Remote Similarity NPD8116 Phase 3
0.6955 Remote Similarity NPD8324 Phase 2
0.6951 Remote Similarity NPD2510 Approved
0.6951 Remote Similarity NPD2509 Approved
0.6951 Remote Similarity NPD6366 Clinical (unspecified phase)
0.6948 Remote Similarity NPD4334 Discontinued
0.6944 Remote Similarity NPD4427 Phase 2
0.6943 Remote Similarity NPD6974 Phase 3
0.6941 Remote Similarity NPD6389 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5601 Phase 2
0.6933 Remote Similarity NPD7703 Clinical (unspecified phase)
0.693 Remote Similarity NPD8406 Clinical (unspecified phase)
0.6929 Remote Similarity NPD5922 Phase 3
0.6923 Remote Similarity NPD5751 Clinical (unspecified phase)
0.692 Remote Similarity NPD6529 Discontinued
0.6916 Remote Similarity NPD4667 Clinical (unspecified phase)
0.6912 Remote Similarity NPD7061 Clinical (unspecified phase)
0.6908 Remote Similarity NPD158 Discontinued
0.6908 Remote Similarity NPD7923 Phase 2
0.6905 Remote Similarity NPD3178 Discontinued
0.6901 Remote Similarity NPD2383 Phase 1
0.69 Remote Similarity NPD5948 Phase 2
0.6897 Remote Similarity NPD863 Approved
0.6897 Remote Similarity NPD861 Approved
0.6897 Remote Similarity NPD862 Approved
0.6897 Remote Similarity NPD6753 Phase 1
0.6897 Remote Similarity NPD6752 Phase 1
0.6895 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6895 Remote Similarity NPD6999 Discontinued
0.6894 Remote Similarity NPD8052 Clinical (unspecified phase)
0.6892 Remote Similarity NPD4906 Approved
0.6892 Remote Similarity NPD3947 Discontinued
0.6892 Remote Similarity NPD4903 Approved
0.6892 Remote Similarity NPD4905 Approved
0.689 Remote Similarity NPD8304 Clinical (unspecified phase)
0.6886 Remote Similarity NPD3393 Approved
0.6886 Remote Similarity NPD3394 Approved
0.6886 Remote Similarity NPD3389 Approved
0.6883 Remote Similarity NPD7726 Phase 1
0.6883 Remote Similarity NPD4923 Phase 1
0.6881 Remote Similarity NPD7948 Phase 1
0.6875 Remote Similarity NPD7666 Phase 3
0.6875 Remote Similarity NPD7665 Phase 2
0.6875 Remote Similarity NPD2916 Discontinued
0.6872 Remote Similarity NPD8094 Discontinued
0.6872 Remote Similarity NPD5596 Phase 2
0.6867 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6866 Remote Similarity NPD4671 Clinical (unspecified phase)
0.6866 Remote Similarity NPD3396 Approved
0.6866 Remote Similarity NPD4670 Clinical (unspecified phase)
0.6866 Remote Similarity NPD3395 Approved
0.6866 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6861 Remote Similarity NPD4862 Clinical (unspecified phase)
0.6861 Remote Similarity NPD4901 Clinical (unspecified phase)
0.6861 Remote Similarity NPD4904 Approved
0.6857 Remote Similarity NPD3809 Discontinued
0.6857 Remote Similarity NPD8101 Phase 3
0.6842 Remote Similarity NPD7970 Approved
0.6842 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6842 Remote Similarity NPD4353 Phase 2
0.6833 Remote Similarity NPD7817 Phase 1
0.6833 Remote Similarity NPD7727 Phase 2
0.6827 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6827 Remote Similarity NPD9690 Approved
0.6826 Remote Similarity NPD3354 Phase 2
0.6825 Remote Similarity NPD8408 Discontinued
0.6824 Remote Similarity NPD6173 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